ASSAY_ID ASSAY PROJECT PLATE WELL WELL_TYPE RAW_VALUE_A BSUB_VALUE_A Z_SCORE_A RAW_VALUE_B BSUB_VALUE_B Z_SCORE_B RAW_VALUE_C BSUB_VALUE_C Z_SCORE_C COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A01 compound treatment 2.808 2.8 1.29 2.75 2.62 0.8 2.0 1.99308652333508 1.32583153650287 1.9718 0.9779 1965040 CMLD1_000001 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A02 compound treatment -0.652 -0.664 -0.57 -0.971 -1.1 -0.61 -0.864 -0.870913476664919 -0.853175163075269 -1.1719 -0.9831 1965041 CMLD1_000002 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A03 compound treatment -0.889 -0.901 -0.77 0.556 0.425 0.23 -0.286 -0.292913476664919 -0.286947567027588 -0.4748 -0.5553 1965042 CMLD1_000003 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A04 compound treatment -0.3 -0.312 -0.27 4.524 4.39 0.92 4.581 4.57408652333508 1.68758957565195 1.3534 0.6969 1965043 CMLD1_000004 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A05 compound treatment 0.889 0.877 0.75 0.222 0.0912 0.05 0.478 0.471086523335081 0.46149167757523 0.7286 0.826 1965044 CMLD1_000005 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A06 compound treatment -0.206 -0.218 -0.19 0.474 0.343 0.19 -0.5 -0.506913476664919 -0.496588926117906 -0.2848 -0.5056 1965045 CMLD1_000006 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A07 compound treatment 4.382 4.37 1.46 9.568 9.44 1.07 5.778 5.77108652333508 1.77046787257489 2.4814 0.9806 1965046 CMLD1_000007 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A08 compound treatment -0.64 -0.652 -0.56 -0.946 -1.08 -0.6 -0.793 -0.799913476664919 -0.783621254218201 -1.1178 -0.9884 1965047 CMLD1_000008 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A09 compound treatment 4.033 4.02 1.43 7.41 7.28 1.03 5.438 5.43108652333508 1.74962259484602 2.4274 0.9784 1965048 CMLD1_000009 CCCCC=C[C@@H](NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A10 compound treatment -2.29 -2.3 -1.97 -1.812 -1.94 -1.07 -1.926 -1.93291347666492 -1.89354489837395 -2.8495 -0.971 1965049 CMLD1_000010 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(OC)cc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A11 compound treatment 5.941 5.93 1.55 5.622 5.49 0.97 4.512 4.50508652333508 1.68187823550502 2.4282 0.9766 1965050 CMLD1_000011 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3cccs3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A12 compound treatment -2.906 -2.92 -2.5 -2.242 -2.37 -1.31 -1.615 -1.62191347666492 -1.58887918492961 -3.1149 -0.9627 1965051 CMLD1_000012 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A13 compound treatment 2.615 2.6 1.27 1.667 1.54 0.64 0.4 0.393086523335081 0.385080341084367 1.3255 0.9005 1965052 CMLD1_000013 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A14 compound treatment -0.81 -0.822 -0.7 0.15 0.0192 0.01 -1.368 -1.37491347666492 -1.34690995270854 -1.1773 -0.7749 1965053 CMLD1_000014 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A15 compound treatment 0.529 0.517 0.44 -0.156 -0.287 -0.16 -0.24 -0.246913476664919 -0.24188447114836 0.0241 0.0457 1965054 CMLD1_000015 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A16 compound treatment 0.885 0.873 0.75 -1.0 -1.13 -0.62 -0.44 -0.446913476664919 -0.437810974971088 -0.1825 -0.171 1965055 CMLD1_000016 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A17 compound treatment 0.32 0.308 0.26 1.222 1.09 0.55 0.619 0.612086523335081 0.599619862770253 0.8131 0.9541 1965056 CMLD1_000017 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)C(C)(C)C)c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A18 compound treatment -1.0 -1.01 -0.87 -1.414 -1.54 -0.85 -0.148 -0.154913476664919 -0.151758279389906 -1.0801 -0.8817 1965057 CMLD1_000018 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A19 compound treatment 2.073 2.06 1.17 2.514 2.38 0.77 1.931 1.92408652333508 1.30857679832494 1.8751 0.9784 1965058 CMLD1_000019 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A20 compound treatment -0.88 -0.892 -0.76 -1.75 -1.88 -1.04 -1.444 -1.45091347666492 -1.42136202416118 -1.861 -0.9698 1965059 CMLD1_000020 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A21 compound treatment 3.345 3.33 1.36 7.559 7.43 1.03 6.37 6.36308652333508 1.80282050884987 2.4214 0.9753 1965060 CMLD1_000021 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A22 mock treatment -1.811 -1.82 -1.56 -1.681 -1.81 -1.0 0.78 0.773086523335081 0.757340698347548 -1.0408 -0.52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A23 mock treatment 1.764 1.75 1.1 1.317 1.19 0.57 1.564 1.55708652333508 1.20284762265817 1.6582 0.9605 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 A24 mock treatment 0.189 0.177 0.15 -0.575 -0.706 -0.39 0.136 0.129086523335081 0.126457356038367 -0.0647 -0.1481 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B01 compound treatment 4.194 4.18 1.44 0.214 0.0832 0.05 1.95 1.94308652333508 1.31340058122442 1.6173 0.829 1965061 CMLD1_000022 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B02 compound treatment 3.531 3.52 1.38 1.6 1.47 0.63 3.125 3.11808652333508 1.53274307875989 2.0471 0.9487 1965062 CMLD1_000023 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B03 compound treatment 0.023 0.0111 0.01 1.316 1.19 0.57 -0.103 -0.109913476664919 -0.107674816029792 0.2719 0.4694 1965063 CMLD1_000024 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B04 compound treatment 3.235 3.22 1.35 2.267 2.14 0.74 1.962 1.95508652333508 1.31641845282754 1.9656 0.9709 1965064 CMLD1_000025 CCOC(=O)N(CC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4)S(=O)(=O)c6ccc(C)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B05 compound treatment 2.793 2.78 1.29 5.276 5.15 0.96 1.652 1.64508652333508 1.23060870057216 2.0096 0.9923 1965065 CMLD1_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B06 compound treatment 9.667 9.66 1.68 3.125 2.99 0.83 3.115 3.10808652333508 1.53135168651659 2.3335 0.9642 1965066 CMLD1_000027 CC(NP(=O)(c1ccccc1)c2ccccc2)C3(CC(=C)c4ccccc4)CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B07 compound treatment 3.207 3.2 1.35 5.935 5.8 0.98 0.724 0.717086523335081 0.702481277277185 1.7499 0.9677 1965067 CMLD1_000028 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B08 compound treatment 0.885 0.873 0.75 0.419 0.288 0.16 -0.4 -0.406913476664919 -0.398625674206542 0.2929 0.34 1965068 CMLD1_000029 COC(=O)C1(C)NCC2=C(C)C(=O)C(C)C2=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B09 compound treatment 5.805 5.79 1.55 3.877 3.75 0.89 3.276 3.26908652333508 1.55305368940077 2.3005 0.9734 1965069 CMLD1_000030 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B10 compound treatment -1.054 -1.07 -0.91 0.51 0.379 0.21 0.259 0.252086523335081 0.246952155889344 -0.2626 -0.2715 1965070 CMLD1_000031 COC(=O)C1(Cc2ccccc2)NCC3=C(C(C)C)C(=O)C(C)C3=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B11 compound treatment 5.476 5.46 1.53 4.889 4.76 0.94 4.143 4.13608652333508 1.64909792618519 2.3776 0.9756 1965071 CMLD1_000032 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B12 compound treatment -1.022 -1.03 -0.88 0.387 0.256 0.14 0.4 0.393086523335081 0.385080341084367 -0.2063 -0.2117 1965072 CMLD1_000033 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCc5ccc(Cl)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B13 compound treatment 0.833 0.821 0.7 1.548 1.42 0.62 0.8 0.793086523335081 0.776933348729821 1.2126 0.9959 1965073 CMLD1_000034 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B14 compound treatment 1.59 1.58 1.05 1.611 1.48 0.63 1.741 1.73408652333508 1.2570369362748 1.7003 0.9668 1965074 CMLD1_000035 COc1ccc(COC2OC[C@]3(C)[C@@H]4[C@H]2CCC5C(CO)C(CO)[C@@H](C)C(=C54)CN3C(=O)OC(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B15 compound treatment 2.955 2.94 1.31 2.216 2.09 0.73 5.571 5.56408652333508 1.75799567311714 2.1967 0.9493 1965075 CMLD1_000036 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B16 compound treatment 1.333 1.32 0.97 3.75 3.62 0.88 1.8 1.79308652333508 1.27371696528556 1.805 0.9872 1965076 CMLD1_000037 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(F)cc5)C=C21)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B17 compound treatment 4.867 4.86 1.49 7.613 7.48 1.03 3.6 3.59308652333508 1.59264798546218 2.3758 0.9845 1965077 CMLD1_000038 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B18 compound treatment 1.903 1.89 1.13 -0.061 -0.192 -0.11 1.25 1.24308652333508 1.08783070193858 1.221 0.7756 1965078 CMLD1_000039 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B19 compound treatment 3.31 3.3 1.36 0.5 0.369 0.2 -0.036 -0.0429134766649187 -0.0420394372491786 0.8772 0.6388 1965079 CMLD1_000040 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B20 compound treatment 1.857 1.85 1.12 -0.625 -0.756 -0.42 0.577 0.570086523335081 0.55847529696748 0.7292 0.5519 1965080 CMLD1_000041 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B21 compound treatment 8.686 8.67 1.65 5.811 5.68 0.98 3.423 3.41608652333508 1.57164889012966 2.4275 0.9777 1965081 CMLD1_000042 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B22 mock treatment 4.638 4.63 1.48 7.467 7.34 1.03 4.63 4.62308652333508 1.69157190966041 2.4218 0.981 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B23 mock treatment -0.282 -0.294 -0.25 1.707 1.58 0.65 0.107 0.100086523335081 0.0980480129840714 0.2881 0.4082 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 B24 mock treatment -1.833 -1.84 -1.58 0.895 0.764 0.42 0.483 0.476086523335081 0.466389840170798 -0.3977 -0.2342 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C01 compound treatment -0.521 -0.533 -0.46 1.375 1.24 0.58 -0.186 -0.192913476664919 -0.188984315116224 -0.0354 -0.0464 1965082 CMLD1_000043 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC1(CCC2CC1=O)C2(C)C)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C02 compound treatment 1.778 1.77 1.1 1.789 1.66 0.67 1.053 1.04608652333508 0.999382551515543 1.5991 0.9803 1965083 CMLD1_000044 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C03 compound treatment 0.306 0.294 0.25 -0.104 -0.235 -0.13 0.941 0.934086523335081 0.915061533924844 0.5986 0.625 1965084 CMLD1_000045 CCCC=C(CCC)[C@@H](NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C04 compound treatment 0.083 0.0711 0.06 0.92 0.789 0.44 0.148 0.141086523335081 0.13821294626773 0.3667 0.7946 1965085 CMLD1_000046 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C05 compound treatment 3.034 3.02 1.32 2.39 2.26 0.75 -0.593 -0.599913476664919 -0.587694750395474 0.8612 0.5271 1965086 CMLD1_000047 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C06 compound treatment 0.765 0.753 0.64 0.933 0.802 0.44 0.0 -0.00691347666491874 -0.00677266656108768 0.6238 0.7979 1965087 CMLD1_000048 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C07 compound treatment 2.667 2.66 1.27 -1.794 -1.92 -1.06 1.548 1.54108652333508 1.1976134175764 0.8128 0.3971 1965088 CMLD1_000049 CCCCC=C[C@@H](NC(=O)CCc1ccccc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C08 compound treatment 0.15 0.138 0.12 -0.478 -0.609 -0.34 -1.257 -1.26391347666492 -1.23817074308693 -0.8409 -0.6526 1965089 CMLD1_000050 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(C)onc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C09 compound treatment 2.444 2.43 1.24 3.341 3.21 0.85 0.692 0.685086523335081 0.671133036665548 1.5922 0.9683 1965090 CMLD1_000051 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C10 compound treatment 0.07 0.0581 0.05 -1.257 -1.39 -0.77 2.158 2.15108652333508 1.36277819892499 0.3727 0.2382 1965091 CMLD1_000052 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C11 compound treatment 2.487 2.48 1.25 3.861 3.73 0.89 4.357 4.35008652333508 1.66858579183662 2.1936 0.9695 1965092 CMLD1_000053 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccccc3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C12 compound treatment -1.434 -1.45 -1.24 0.079 -0.0518 -0.03 -0.543 -0.549913476664919 -0.538713124439792 -1.0414 -0.772 1965093 CMLD1_000054 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C13 compound treatment 4.417 4.41 1.46 3.39 3.26 0.85 4.646 4.63908652333508 1.6928593286613 2.3118 0.9665 1965094 CMLD1_000055 CCCCC=C[C@@H](NC(=O)c1ccccc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C14 compound treatment 4.524 4.51 1.47 2.568 2.44 0.78 -1.711 -1.71791347666492 -1.68292390676452 0.3233 0.1368 1965095 CMLD1_000056 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C15 compound treatment -1.0 -1.01 -0.87 -0.636 -0.767 -0.42 -2.0 -2.00691347666492 -1.96603770478836 -1.8793 -0.8584 1965096 CMLD1_000057 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C16 compound treatment -1.455 -1.47 -1.25 -1.816 -1.95 -1.08 0.429 0.422086523335081 0.413489684138662 -1.1066 -0.6496 1965097 CMLD1_000058 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C17 compound treatment 0.259 0.247 0.21 0.189 0.0582 0.03 -1.043 -1.04991347666492 -1.02852938399661 -0.4533 -0.4315 1965098 CMLD1_000059 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NS(=O)(=O)c3cccc4cccnc34)c5ccc(cc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C18 compound treatment 3.263 3.25 1.35 2.58 2.45 0.78 2.256 2.24908652333508 1.38407174068022 2.0283 0.9728 1965099 CMLD1_000060 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(OC)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C19 compound treatment 4.469 4.46 1.46 3.838 3.71 0.88 1.968 1.96108652333508 1.31791914738312 2.1159 0.9803 1965100 CMLD1_000061 CC(C)(C)C(=O)N[C@@H](c1ccc(Cl)cc1)[C@]2(C)C[C@H]2C3CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C20 compound treatment -0.187 -0.199 -0.17 -0.294 -0.425 -0.23 -1.357 -1.36391347666492 -1.33613399499829 -1.0051 -0.7352 1965101 CMLD1_000062 CCCCC=C[C@@H](NC(=O)OCC#C)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C21 compound treatment 6.0 5.99 1.56 3.938 3.81 0.89 4.914 4.90708652333508 1.71352685457386 2.401 0.9684 1965060 CMLD1_000063 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C22 mock treatment -0.389 -0.401 -0.34 -1.089 -1.22 -0.67 0.077 0.0700865233350813 0.0686590374106623 -0.5475 -0.7209 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C23 mock treatment 0.222 0.21 0.18 1.163 1.03 0.53 2.889 2.88208652333508 1.49822821411167 1.2742 0.7969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 C24 mock treatment -1.719 -1.73 -1.48 0.469 0.338 0.19 0.311 0.304086523335081 0.297893046883253 -0.5746 -0.3777 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D01 compound treatment -0.893 -0.905 -0.77 1.5 1.37 0.61 0.821 0.814086523335081 0.797505631631207 0.3666 0.2891 1965102 CMLD1_000064 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D02 compound treatment -0.143 -0.155 -0.13 0.385 0.254 0.14 0.148 0.141086523335081 0.13821294626773 0.0844 0.3557 1965103 CMLD1_000065 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D03 compound treatment 2.172 2.16 1.19 2.647 2.52 0.78 1.567 1.56008652333508 1.20382243638136 1.8346 0.9836 1965104 CMLD1_000066 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D04 compound treatment -1.452 -1.46 -1.25 -1.588 -1.72 -0.95 -1.148 -1.15491347666492 -1.13139079850354 -1.9243 -0.9938 1965105 CMLD1_000067 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D05 compound treatment -1.333 -1.34 -1.15 1.25 1.12 0.55 1.867 1.86008652333508 1.29190508646685 0.4009 0.2208 1965106 CMLD1_000068 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D06 compound treatment 0.024 0.0121 0.01 -1.536 -1.67 -0.92 1.429 1.42208652333508 1.15672262508112 0.142 0.096 1965107 CMLD1_000069 CC(=O)N1CC2(CC2)CC1c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D07 compound treatment 3.184 3.17 1.34 1.763 1.63 0.66 1.893 1.88608652333508 1.29875815766956 1.9076 0.9624 1965108 CMLD1_000070 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D08 compound treatment -0.094 -0.106 -0.09 0.152 0.0212 0.01 3.654 3.64708652333508 1.59877508055749 0.8775 0.548 1965109 CMLD1_000071 COC(=O)C1(C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D09 compound treatment 3.821 3.81 1.41 5.152 5.02 0.95 3.758 3.75108652333508 1.61023174719924 2.2935 0.9791 1965110 CMLD1_000072 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D10 compound treatment 5.2 5.19 1.51 12.444 12.3 1.11 4.114 4.10708652333508 1.64634832736972 2.4649 0.9875 1965111 CMLD1_000073 COC(=O)C1(Cc2ccccc2)NCC3=C(C(=O)C(C)C3=C1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D11 compound treatment 2.025 2.01 1.16 5.245 5.11 0.96 7.459 7.45208652333508 1.85218081390742 2.2913 0.9605 1965112 CMLD1_000074 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D12 compound treatment 1.643 1.63 1.07 0.704 0.573 0.32 1.575 1.56808652333508 1.2064118531159 1.4963 0.9111 1965113 CMLD1_000075 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccco5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D13 compound treatment 1.481 1.47 1.02 4.636 4.51 0.93 -0.778 -0.784913476664919 -0.768926766431496 0.6826 0.4318 1965057 CMLD1_000076 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D14 compound treatment -0.273 -0.285 -0.24 0.317 0.186 0.1 -0.28 -0.286913476664919 -0.281069771912906 -0.2435 -0.631 1965114 CMLD1_000077 C[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D15 compound treatment 0.895 0.883 0.76 1.469 1.34 0.6 1.323 1.31608652333508 1.11709725660286 1.43 0.9677 1965115 CMLD1_000078 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D16 compound treatment 0.375 0.363 0.31 0.087 -0.0438 -0.02 0.086 0.0790865233350813 0.077475730082685 0.21 0.6544 1965116 CMLD1_000079 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(F)cc6)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D17 compound treatment 0.821 0.809 0.69 0.624 0.493 0.27 4.393 4.38608652333508 1.6717320095769 1.522 0.8318 1965117 CMLD1_000080 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D18 compound treatment 1.541 1.53 1.04 -0.41 -0.541 -0.3 2.0 1.99308652333508 1.32583153650287 1.1933 0.6973 1965118 CMLD1_000081 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D19 compound treatment -0.687 -0.699 -0.6 -0.242 -0.373 -0.21 -1.367 -1.37391347666492 -1.34593032018943 -1.241 -0.8346 1965119 CMLD1_000082 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D20 compound treatment 1.621 1.61 1.06 3.568 3.44 0.87 1.125 1.11808652333508 1.03345529856887 1.7096 0.9961 1965120 CMLD1_000083 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(C)n(C)n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D21 compound treatment -0.586 -0.598 -0.51 0.033 -0.0978 -0.05 3.31 3.30308652333508 1.55745370609871 0.5728 0.3493 1965121 CMLD1_000084 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D22 mock treatment -0.323 -0.335 -0.29 2.0 1.87 0.7 1.167 1.16008652333508 1.05236741672202 0.8472 0.6534 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D23 mock treatment 0.585 0.573 0.49 1.767 1.64 0.66 2.188 2.18108652333508 1.3694211744344 1.4564 0.9111 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 D24 mock treatment 1.136 1.12 0.9 1.156 1.03 0.53 0.953 0.946086523335081 0.926817124154207 1.3605 0.9739 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E01 compound treatment 2.778 2.77 1.29 3.483 3.35 0.86 2.048 2.04108652333508 1.33741951763857 2.0129 0.9833 1965122 CMLD1_000085 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E02 compound treatment -0.967 -0.979 -0.84 -0.793 -0.924 -0.51 -0.13 -0.136913476664919 -0.13412489404586 -0.8554 -0.8645 1965123 CMLD1_000086 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E03 compound treatment 0.778 0.766 0.66 0.308 0.177 0.1 0.478 0.471086523335081 0.46149167757523 0.7012 0.8686 1965124 CMLD1_000087 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E04 compound treatment -0.44 -0.452 -0.39 -0.923 -1.05 -0.58 -0.786 -0.792913476664919 -0.776763826584406 -1.0078 -0.9645 1965125 CMLD1_000088 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E05 compound treatment 0.3 0.288 0.25 2.975 2.84 0.82 3.16 3.15308652333508 1.53756644902448 1.5016 0.8539 1965126 CMLD1_000089 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E06 compound treatment 5.905 5.89 1.55 0.464 0.333 0.18 0.87 0.863086523335081 0.845507625067776 1.4896 0.8389 1965127 CMLD1_000090 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E07 compound treatment 4.903 4.89 1.49 9.0 8.87 1.06 4.722 4.71508652333508 1.69888960948767 2.4554 0.9828 1965128 CMLD1_000091 CCCCC=C[C@@H](NC(=O)C(C)(C)C)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E08 compound treatment -1.387 -1.4 -1.2 -1.341 -1.47 -0.81 -1.143 -1.14991347666492 -1.12649263590797 -1.8106 -0.9876 1965129 CMLD1_000092 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E09 compound treatment 5.806 5.79 1.55 5.956 5.83 0.98 5.0 4.99308652333508 1.71982097384095 2.4531 0.9763 1965130 CMLD1_000093 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E10 compound treatment -2.061 -2.07 -1.77 -1.459 -1.59 -0.88 -1.786 -1.79291347666492 -1.75639634569804 -2.5446 -0.9619 1965131 CMLD1_000094 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E11 compound treatment -0.064 -0.0759 -0.06 3.488 3.36 0.86 9.696 9.68908652333508 1.92651769756104 1.571 0.7444 1965060 CMLD1_000095 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E12 compound treatment -2.605 -2.62 -2.24 -2.0 -2.13 -1.18 -1.407 -1.41391347666492 -1.38511562095397 -2.7715 -0.9613 1965132 CMLD1_000096 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccccn6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E13 compound treatment 6.667 6.66 1.59 4.9 4.77 0.94 3.368 3.36108652333508 1.56482036865482 2.3623 0.9768 1965133 CMLD1_000097 CCCCC=C[C@@H](NC(=O)OCc1ccccc1Cl)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E14 compound treatment -1.423 -1.43 -1.23 -0.069 -0.2 -0.11 -0.957 -0.963913476664919 -0.944280987352837 -1.3173 -0.8487 1965134 CMLD1_000098 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E15 compound treatment 2.345 2.33 1.22 1.926 1.8 0.69 -0.174 -0.180913476664919 -0.17722872488686 1.0012 0.7081 1965135 CMLD1_000099 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E16 compound treatment 3.083 3.07 1.33 6.167 6.04 0.99 5.955 5.94808652333508 1.78062952521686 2.3682 0.9731 1965136 CMLD1_000100 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E17 compound treatment 3.103 3.09 1.33 3.944 3.81 0.89 2.769 2.76208652333508 1.47921814006778 2.1377 0.98 1965137 CMLD1_000101 CC(=CC1CCCCC1)[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E18 compound treatment 3.857 3.85 1.41 -0.862 -0.993 -0.55 0.885 0.878086523335081 0.86020211285448 0.9956 0.5713 1965138 CMLD1_000102 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E19 compound treatment 1.625 1.61 1.06 0.613 0.482 0.27 1.083 1.07608652333508 1.01384304321098 1.3533 0.9062 1965139 CMLD1_000103 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E20 compound treatment 5.88 5.87 1.55 3.107 2.98 0.83 5.909 5.90208652333508 1.77803120990423 2.3995 0.9599 1965140 CMLD1_000104 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E21 compound treatment -0.625 -0.637 -0.54 -0.931 -1.06 -0.59 -0.826 -0.832913476664919 -0.815949127348951 -1.1243 -0.9835 1965141 CMLD1_000105 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E22 mock treatment -0.343 -0.355 -0.3 -0.571 -0.702 -0.39 11.357 11.3500865233351 1.96705797267398 0.7366 0.3632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E23 mock treatment 0.85 0.838 0.72 1.027 0.896 0.49 0.333 0.326086523335081 0.319444962303753 0.8805 0.9524 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 E24 mock treatment 0.263 0.251 0.21 0.091 -0.0398 -0.02 0.0 -0.00691347666491874 -0.00677266656108768 0.1074 0.4971 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F01 compound treatment 3.172 3.16 1.34 3.333 3.2 0.85 2.636 2.62908652333508 1.45685285397227 2.1049 0.9772 1965142 CMLD1_000106 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F02 compound treatment 0.959 0.947 0.81 2.6 2.47 0.78 1.704 1.69708652333508 1.24624124449461 1.637 0.9755 1965143 CMLD1_000107 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F03 compound treatment 0.088 0.0761 0.07 -1.357 -1.49 -0.82 -0.037 -0.0439134766649187 -0.0430190697682922 -0.462 -0.5593 1965144 CMLD1_000108 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC)c(OC)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F04 compound treatment 2.667 2.66 1.27 0.333 0.202 0.11 0.526 0.519086523335081 0.508514038492685 1.0936 0.7946 1965145 CMLD1_000109 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5cccc(OC)c5)CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F05 compound treatment 8.097 8.09 1.64 3.187 3.06 0.84 3.731 3.72408652333508 1.60729976968881 2.3554 0.9648 1965146 CMLD1_000110 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F06 compound treatment 4.194 4.18 1.44 2.138 2.01 0.72 4.1 4.09308652333508 1.64501120942387 2.1989 0.9546 1965147 CMLD1_000111 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F07 compound treatment 9.548 9.54 1.68 -0.308 -0.439 -0.24 3.222 3.21508652333508 1.54593738488101 1.7208 0.7502 1965148 CMLD1_000112 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F08 compound treatment 3.267 3.26 1.35 4.444 4.31 0.92 -0.393 -0.399913476664919 -0.391768246572747 1.0854 0.6454 1965149 CMLD1_000113 CCCCCC1=C2CNC(C)(C=C2C(C)C1=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F09 compound treatment 4.8 4.79 1.49 2.096 1.97 0.72 3.133 3.12608652333508 1.53385191470221 2.1571 0.9575 1965150 CMLD1_000114 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F10 compound treatment 3.939 3.93 1.42 1.838 1.71 0.68 2.833 2.82608652333508 1.48948815072586 2.0699 0.9556 1965151 CMLD1_000115 CCCCCC1=C2CNC(Cc3ccccc3)(C=C2C(C)C1=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F11 compound treatment 3.49 3.48 1.38 4.805 4.67 0.94 3.222 3.21508652333508 1.54593738488101 2.2286 0.9807 1965152 CMLD1_000116 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F12 compound treatment 3.333 3.32 1.36 5.0 4.87 0.95 2.174 2.16708652333508 1.36633513048156 2.1203 0.9873 1965153 CMLD1_000117 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F13 compound treatment 6.56 6.55 1.58 6.739 6.61 1.01 3.727 3.72008652333508 1.60686291339608 2.4225 0.9811 1965154 CMLD1_000118 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F14 compound treatment -0.216 -0.228 -0.19 0.5 0.369 0.2 1.773 1.76608652333508 1.26616335788361 0.7363 0.5676 1965155 CMLD1_000119 C[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F15 compound treatment 0.324 0.312 0.27 0.321 0.19 0.11 0.885 0.878086523335081 0.86020211285448 0.7114 0.7846 1965156 CMLD1_000120 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F16 compound treatment 1.481 1.47 1.02 0.486 0.355 0.2 -0.667 -0.673913476664919 -0.660187556809883 0.3223 0.2615 1965157 CMLD1_000121 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(cc5)C(F)(F)F)C=C21)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F17 compound treatment 3.188 3.18 1.34 6.6 6.47 1.0 3.643 3.63608652333508 1.59753709119814 2.2777 0.9833 1965158 CMLD1_000122 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F18 compound treatment 3.2 3.19 1.34 2.471 2.34 0.76 0.412 0.405086523335081 0.39683593131373 1.4469 0.906 1965150 CMLD1_000123 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F19 compound treatment 1.459 1.45 1.02 0.371 0.24 0.13 0.5 0.493086523335081 0.48304359299573 0.9418 0.8318 1965159 CMLD1_000124 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F20 compound treatment 2.829 2.82 1.3 4.194 4.06 0.91 4.828 4.82108652333508 1.70707329466755 2.2573 0.9699 1965160 CMLD1_000125 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F21 compound treatment 2.765 2.75 1.29 1.214 1.08 0.54 0.7 0.693086523335081 0.678970096818457 1.4493 0.9325 1965161 CMLD1_000126 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F22 mock treatment 1.162 1.15 0.91 6.135 6.0 0.99 -0.12 -0.126913476664919 -0.124328568854724 1.0265 0.7593 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F23 mock treatment -0.477 -0.489 -0.42 -0.057 -0.188 -0.1 3.261 3.25408652333508 1.55109287170285 0.5943 0.3692 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 F24 mock treatment 0.074 0.0621 0.05 -0.78 -0.911 -0.5 -0.5 -0.506913476664919 -0.496588926117906 -0.5466 -0.7709 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G01 compound treatment 3.722 3.71 1.4 3.875 3.74 0.89 3.667 3.66008652333508 1.6002315719167 2.2439 0.9741 1965162 CMLD1_000127 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G02 compound treatment 0.217 0.205 0.18 0.875 0.744 0.41 -1.25 -1.25691347666492 -1.23131331545313 -0.3722 -0.2841 1965163 CMLD1_000128 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G03 compound treatment 2.469 2.46 1.24 6.765 6.63 1.01 -0.689 -0.695913476664919 -0.681739472230383 0.9065 0.521 1965164 CMLD1_000129 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccccc1)c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G04 compound treatment 2.154 2.14 1.19 1.618 1.49 0.64 3.267 3.26008652333508 1.55187865495863 1.9475 0.9482 1965165 CMLD1_000130 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G05 compound treatment 0.1 0.0881 0.08 2.128 2.0 0.72 1.551 1.54408652333508 1.19859937380921 1.1514 0.8222 1965166 CMLD1_000131 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G06 compound treatment 0.455 0.443 0.38 8.24 8.11 1.05 -0.4 -0.406913476664919 -0.398625674206542 0.5922 0.5013 1965167 CMLD1_000132 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G07 compound treatment 4.31 4.3 1.45 8.219 8.09 1.04 9.321 9.31408652333508 1.91592172826619 2.5473 0.972 1965168 CMLD1_000133 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G08 compound treatment -1.31 -1.32 -1.13 -0.469 -0.6 -0.33 -1.03 -1.03691347666492 -1.01579416124813 -1.4304 -0.9196 1965169 CMLD1_000134 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G09 compound treatment 2.576 2.56 1.26 6.88 6.75 1.01 2.686 2.67908652333508 1.46542898519349 2.1579 0.9891 1965170 CMLD1_000135 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G10 compound treatment -0.537 -0.549 -0.47 -0.778 -0.909 -0.5 -0.258 -0.264913476664919 -0.259517856492406 -0.7108 -0.9674 1965171 CMLD1_000136 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)c(F)c(F)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G11 compound treatment 3.818 3.81 1.41 5.289 5.16 0.96 0.552 0.545086523335081 0.533984483989639 1.6753 0.938 1965172 CMLD1_000137 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G12 compound treatment 9.188 9.18 1.67 11.789 11.7 1.1 6.818 6.81108652333508 1.8245229480219 2.6533 0.9802 1965173 CMLD1_000138 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G13 compound treatment 5.9 5.89 1.55 3.618 3.49 0.87 3.467 3.46008652333508 1.57700523933112 2.3071 0.971 1965174 CMLD1_000139 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G14 compound treatment 0.882 0.87 0.74 1.128 0.997 0.52 1.25 1.24308652333508 1.08783070193858 1.3574 0.9583 1965175 CMLD1_000140 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G15 compound treatment 2.788 2.78 1.29 3.378 3.25 0.85 2.333 2.32608652333508 1.40001378162714 2.0453 0.9804 1965176 CMLD1_000141 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G16 compound treatment 2.069 2.06 1.17 1.563 1.43 0.62 -0.371 -0.377913476664919 -0.370216331152247 0.8216 0.5971 1965177 CMLD1_000142 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G17 compound treatment 6.818 6.81 1.59 4.571 4.44 0.93 5.517 5.51008652333508 1.75463125783829 2.4663 0.9697 1965178 CMLD1_000143 CC(=CC1CCCCC1)[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G18 compound treatment 2.818 2.81 1.3 3.75 3.62 0.88 1.24 1.23308652333508 1.08368576978302 1.8806 0.9879 1965179 CMLD1_000144 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G19 compound treatment 1.969 1.96 1.15 3.556 3.43 0.86 3.276 3.26908652333508 1.55305368940077 2.0583 0.9729 1965180 CMLD1_000145 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G20 compound treatment 2.731 2.72 1.28 -0.378 -0.509 -0.28 4.481 4.47408652333508 1.67927183918345 1.5481 0.7261 1965181 CMLD1_000146 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G21 compound treatment 1.5 1.49 1.03 2.152 2.02 0.72 1.925 1.91808652333508 1.30704177482162 1.7659 0.9738 1965182 CMLD1_000147 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C[C@H]3CN1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G22 mock treatment 3.1 3.09 1.33 3.541 3.41 0.86 10.593 10.5860865233351 1.94957654871001 2.3934 0.9519 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G23 mock treatment 3.7 3.69 1.4 2.722 2.59 0.79 3.0 2.99308652333508 1.51491025937478 2.1392 0.9687 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 G24 mock treatment 1.298 1.29 0.96 3.182 3.05 0.84 2.606 2.59908652333508 1.45160578910686 1.8761 0.9712 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H01 compound treatment 5.607 5.6 1.54 5.848 5.72 0.98 3.5 3.49308652333508 1.58096211021684 2.3647 0.9806 1965183 CMLD1_000148 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H02 compound treatment 1.029 1.02 0.86 1.919 1.79 0.69 8.0 7.99308652333508 1.87293819479846 1.9742 0.9089 1965184 CMLD1_000149 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H03 compound treatment 3.686 3.67 1.4 5.71 5.58 0.97 6.885 6.87808652333508 1.82758957040293 2.4244 0.9704 1965185 CMLD1_000150 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H04 compound treatment 0.152 0.14 0.12 -0.556 -0.687 -0.38 0.6 0.593086523335081 0.581006844907094 0.1855 0.2634 1965186 CMLD1_000151 CCCC[C@H]1C[C@@H]1[C@@H]2N(C[C@](O)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H05 compound treatment 2.517 2.51 1.25 1.548 1.42 0.62 3.444 3.43708652333508 1.57421694485097 1.9896 0.9455 1965187 CMLD1_000152 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H06 compound treatment 0.667 0.655 0.56 2.585 2.45 0.78 1.8 1.79308652333508 1.27371696528556 1.5077 0.9459 1965147 CMLD1_000153 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H07 compound treatment 1.031 1.02 0.86 9.061 8.93 1.06 0.967 0.960086523335081 0.940531979421798 1.6518 0.9962 1965188 CMLD1_000154 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H08 compound treatment 1.824 1.81 1.11 0.0 -0.131 -0.07 5.211 5.20408652333508 1.73462697403317 1.6032 0.7771 1965189 CMLD1_000155 CCCC1(NCC2=C(C)C(=O)C(C)C2=C1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H09 compound treatment 6.182 6.17 1.56 5.614 5.48 0.97 6.0 5.99308652333508 1.7831432814587 2.4931 0.9728 1965190 CMLD1_000156 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H10 compound treatment 1.513 1.5 1.03 3.094 2.96 0.83 1.871 1.86408652333508 1.29296668980792 1.82 0.984 1965191 CMLD1_000157 COC(=O)C1(CC(C)C)NCC2=C(C)C(=O)C(C)C2=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H11 compound treatment 3.895 3.88 1.42 2.88 2.75 0.81 2.378 2.37108652333508 1.4090291728782 2.0977 0.9734 1965192 CMLD1_000158 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H12 compound treatment 3.171 3.16 1.34 2.568 2.44 0.78 5.07 5.06308652333508 1.72483077081102 2.218 0.9566 1965193 CMLD1_000159 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H13 compound treatment 1.867 1.86 1.12 4.5 4.37 0.92 3.12 3.11308652333508 1.53204812753044 2.0662 0.9781 1965194 CMLD1_000160 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H14 compound treatment 4.194 4.18 1.44 3.222 3.09 0.84 3.464 3.45708652333508 1.57664297917547 2.2269 0.9702 1965195 CMLD1_000161 C[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H15 compound treatment 2.0 1.99 1.15 1.706 1.58 0.65 1.366 1.35908652333508 1.13356225844025 1.6974 0.9731 1965196 CMLD1_000162 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H16 compound treatment 2.1 2.09 1.18 1.297 1.17 0.56 -0.625 -0.631913476664919 -0.61904299100711 0.647 0.4483 1965197 CMLD1_000163 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(cc6)C(F)(F)F)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H17 compound treatment 0.287 0.275 0.24 0.919 0.788 0.44 1.464 1.45708652333508 1.16912226323561 1.0623 0.8367 1965198 CMLD1_000164 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H18 compound treatment 8.765 8.75 1.66 7.8 7.67 1.04 0.095 0.0880865233350813 0.0862924227547077 1.6042 0.8203 1965199 CMLD1_000165 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H19 compound treatment -0.038 -0.0499 -0.04 1.0 0.869 0.48 1.281 1.27408652333508 1.10046831595285 0.8881 0.7391 1965200 CMLD1_000166 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H20 compound treatment 3.429 3.42 1.37 1.154 1.02 0.53 3.474 3.46708652333508 1.57784885472185 2.0063 0.9309 1965201 CMLD1_000167 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H21 compound treatment 1.425 1.41 1.0 3.794 3.66 0.88 -0.081 -0.0879134766649187 -0.0861229006092922 1.039 0.7759 1965202 CMLD1_000168 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H22 mock treatment 0.59 0.578 0.49 15.576 15.4 1.14 12.267 12.2600865233351 1.98574927937851 2.0909 0.8923 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H23 mock treatment 1.119 1.11 0.9 3.178 3.05 0.83 3.317 3.31008652333508 1.55835201902564 1.8988 0.9581 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 H24 mock treatment -1.784 -1.8 -1.54 -0.538 -0.669 -0.37 -0.812 -0.818913476664919 -0.80223427208136 -1.5632 -0.8824 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I01 compound treatment 4.0 3.99 1.43 2.952 2.82 0.81 2.3 2.29308652333508 1.39326297775426 2.0979 0.9742 1965203 CMLD1_000169 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I02 compound treatment 2.346 2.33 1.22 3.036 2.91 0.82 4.682 4.67508652333508 1.69573312527335 2.1592 0.9614 1965204 CMLD1_000170 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I03 compound treatment 0.75 0.738 0.63 3.821 3.69 0.88 0.167 0.160086523335081 0.15682596413089 0.9645 0.8798 1965205 CMLD1_000171 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I04 compound treatment 5.154 5.14 1.51 4.8 4.67 0.94 4.3 4.29308652333508 1.66352862205667 2.3727 0.9749 1965206 CMLD1_000172 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I05 compound treatment 4.259 4.25 1.45 2.269 2.14 0.74 4.739 4.73208652333508 1.70021961837847 2.2441 0.9541 1965207 CMLD1_000173 CCCC=C(CCC)[C@@H](NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I06 compound treatment 2.929 2.92 1.31 7.185 7.05 1.02 4.0 3.99308652333508 1.63527126832161 2.2901 0.9824 1965208 CMLD1_000174 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I07 compound treatment 4.765 4.75 1.48 10.931 10.8 1.09 8.143 8.13608652333508 1.87808242787248 2.5716 0.9774 1965209 CMLD1_000175 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I08 compound treatment 4.964 4.95 1.5 11.414 11.3 1.1 6.615 6.60808652333508 1.81495557443119 2.5465 0.9807 1965210 CMLD1_000176 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I09 compound treatment 4.444 4.43 1.46 6.65 6.52 1.01 4.8 4.79308652333508 1.70493662394365 2.4087 0.979 1965211 CMLD1_000177 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I10 compound treatment 4.108 4.1 1.43 4.364 4.23 0.91 3.407 3.40008652333508 1.56967785812624 2.2628 0.9774 1965212 CMLD1_000178 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I11 compound treatment 4.027 4.02 1.43 3.182 3.05 0.84 3.406 3.39908652333508 1.56955425121082 2.2128 0.9704 1965213 CMLD1_000179 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I12 compound treatment 6.375 6.36 1.57 5.614 5.48 0.97 4.792 4.78508652333508 1.70432287959042 2.4527 0.9755 1965214 CMLD1_000180 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I13 compound treatment 6.435 6.42 1.58 2.125 1.99 0.72 2.05 2.04308652333508 1.3378952301214 2.0975 0.9584 1965215 CMLD1_000181 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I14 compound treatment 2.269 2.26 1.21 -0.107 -0.238 -0.13 -0.381 -0.387913476664919 -0.380012656343383 0.4021 0.3158 1965216 CMLD1_000182 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I15 compound treatment 2.258 2.25 1.21 1.132 1.0 0.52 0.375 0.368086523335081 0.360589528106526 1.2048 0.8846 1965217 CMLD1_000183 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I16 compound treatment -0.15 -0.162 -0.14 8.654 8.52 1.05 4.682 4.67508652333508 1.69573312527335 1.5076 0.7533 1965218 CMLD1_000184 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I17 compound treatment 0.0 -0.0119 -0.01 -0.821 -0.952 -0.53 -0.5 -0.506913476664919 -0.496588926117906 -0.5963 -0.8242 1965219 CMLD1_000185 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccccc2)[C@]3(C)C[C@H]3C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I18 compound treatment 4.0 3.99 1.43 7.13 7.0 1.02 4.304 4.29708652333508 1.66388658441004 2.3721 0.9816 1965220 CMLD1_000186 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I19 compound treatment 4.452 4.44 1.46 10.613 10.5 1.09 4.44 4.43308652333508 1.67578523614493 2.4393 0.9854 1965221 CMLD1_000187 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccccc3C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I20 compound treatment -0.6 -0.612 -0.52 -0.303 -0.434 -0.24 -0.185 -0.191913476664919 -0.18800468259711 -0.549 -0.9068 1965222 CMLD1_000188 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I21 compound treatment 2.061 2.05 1.17 -0.657 -0.788 -0.44 0.818 0.811086523335081 0.794566734073867 0.8813 0.5964 1965223 CMLD1_000189 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CC6CC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I22 mock treatment 2.884 2.87 1.3 1.382 1.25 0.58 1.286 1.27908652333508 1.10247724599219 1.7276 0.9568 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I23 mock treatment 1.024 1.01 0.86 0.188 0.0572 0.03 1.296 1.28908652333508 1.10647108440565 1.1511 0.8227 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 I24 mock treatment -0.195 -0.207 -0.18 0.051 -0.0798 -0.04 0.04 0.0330865233350813 0.0324126342034578 -0.1089 -0.588 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J01 compound treatment 3.278 3.27 1.35 2.619 2.49 0.78 2.13 2.12308652333508 1.35647514907939 2.0158 0.974 1965224 CMLD1_000190 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J02 compound treatment 5.636 5.62 1.54 3.267 3.14 0.84 2.833 2.82608652333508 1.48948815072586 2.2334 0.9711 1965225 CMLD1_000191 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J03 compound treatment 0.265 0.253 0.22 3.833 3.7 0.88 1.192 1.18508652333508 1.06330825831289 1.2489 0.8926 1965226 CMLD1_000192 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J04 compound treatment 2.781 2.77 1.29 7.0 6.87 1.02 0.974 0.967086523335081 0.947389407055594 1.8784 0.9908 1965227 CMLD1_000193 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@](CO)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J05 compound treatment 3.5 3.49 1.38 3.475 3.34 0.86 4.414 4.40708652333508 1.67355055582336 2.2574 0.9682 1965228 CMLD1_000194 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J06 compound treatment 6.212 6.2 1.57 5.355 5.22 0.96 4.194 4.18708652333508 1.65386863257449 2.4135 0.9765 1965229 CMLD1_000195 OC1(CN(CC2(CC2)C1)P(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J07 compound treatment 5.433 5.42 1.53 0.744 0.613 0.34 1.767 1.76008652333508 1.26446669472093 1.8064 0.8986 1965230 CMLD1_000196 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J08 compound treatment 7.824 7.81 1.63 7.444 7.31 1.03 4.034 4.02708652333508 1.63862062501387 2.479 0.9806 1965231 CMLD1_000197 CCCC1(NCC2=C(C(C)C)C(=O)C(C)C2=C1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J09 compound treatment 7.606 7.59 1.62 6.923 6.79 1.01 5.393 5.38608652333508 1.74672235201197 2.5293 0.9768 1965232 CMLD1_000198 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J10 compound treatment 6.135 6.12 1.56 7.6 7.47 1.03 2.875 2.86808652333508 1.49606418328817 2.3606 0.9853 1965233 CMLD1_000199 COC(=O)C1(CC(C)C)NCC2=C(C(C)C)C(=O)C(C)C2=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J11 compound treatment 6.359 6.35 1.57 3.057 2.93 0.82 3.478 3.47108652333508 1.57832988136133 2.2947 0.9661 1965234 CMLD1_000200 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J12 compound treatment 6.148 6.14 1.56 3.178 3.05 0.83 4.235 4.22808652333508 1.65764530043073 2.341 0.965 1965235 CMLD1_000201 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cccc(Cl)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J13 compound treatment 2.139 2.13 1.18 2.243 2.11 0.74 0.017 0.0100865233350813 0.00988108626384413 1.1137 0.7993 1965236 CMLD1_000202 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J14 compound treatment 0.711 0.699 0.6 6.088 5.96 0.99 6.115 6.10808652333508 1.78944457297699 1.9488 0.915 1965237 CMLD1_000203 CC[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J15 compound treatment 2.133 2.12 1.18 2.25 2.12 0.74 3.167 3.16008652333508 1.53852254475457 1.9961 0.9618 1965238 CMLD1_000204 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J16 compound treatment 4.781 4.77 1.49 5.676 5.55 0.97 0.633 0.626086523335081 0.613334718037844 1.7738 0.944 1965239 CMLD1_000205 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J17 compound treatment 1.917 1.91 1.14 2.667 2.54 0.79 1.686 1.67908652333508 1.24089203091832 1.8264 0.9834 1965240 CMLD1_000206 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J18 compound treatment 1.1 1.09 0.89 -0.567 -0.698 -0.39 2.486 2.47908652333508 1.42981589707576 1.1155 0.646 1965241 CMLD1_000207 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J19 compound treatment 3.727 3.72 1.4 7.645 7.51 1.03 2.237 2.23008652333508 1.38003371947492 2.2013 0.9913 1965242 CMLD1_000208 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J20 compound treatment 6.214 6.2 1.57 2.727 2.6 0.79 3.968 3.96108652333508 1.63208249322516 2.3037 0.9614 1965243 CMLD1_000209 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J21 compound treatment 3.563 3.55 1.38 1.023 0.892 0.49 2.265 2.25808652333508 1.3859697967334 1.8811 0.9318 1965244 CMLD1_000210 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J22 mock treatment 6.108 6.1 1.56 7.026 6.9 1.02 2.308 2.30108652333508 1.39491059446584 2.293 0.9855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J23 mock treatment 2.173 2.16 1.19 1.818 1.69 0.67 1.714 1.70708652333508 1.24918526133337 1.7961 0.9701 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 J24 mock treatment -0.049 -0.0609 -0.05 1.0 0.869 0.48 0.519 0.512086523335081 0.501656610858889 0.5369 0.7709 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K01 compound treatment 5.25 5.24 1.51 4.19 4.06 0.91 6.033 6.02608652333508 1.78496934502763 2.4278 0.9672 1965245 CMLD1_000211 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K02 compound treatment 0.0 -0.0119 -0.01 -0.368 -0.499 -0.28 -0.158 -0.164913476664919 -0.161554604581042 -0.2583 -0.808 1965246 CMLD1_000212 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K03 compound treatment 2.364 2.35 1.22 2.318 2.19 0.75 1.63 1.62308652333508 1.22382650249031 1.8444 0.9783 1965247 CMLD1_000213 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K04 compound treatment 8.871 8.86 1.66 4.633 4.5 0.93 0.176 0.169086523335081 0.165642656802912 1.59 0.8329 1965248 CMLD1_000214 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K05 compound treatment 4.353 4.34 1.45 2.054 1.92 0.71 6.462 6.45508652333508 1.80745611324548 2.2929 0.9451 1965249 CMLD1_000215 CCCC=C(CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(cc1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K06 compound treatment -0.3 -0.312 -0.27 -0.773 -0.904 -0.5 -0.9 -0.906913476664919 -0.88844193376336 -0.9553 -0.9067 1965250 CMLD1_000216 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K07 compound treatment 5.469 5.46 1.53 0.976 0.845 0.47 3.586 3.57908652333508 1.5910388678717 2.0702 0.9182 1965251 CMLD1_000217 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K08 compound treatment 4.276 4.26 1.45 2.286 2.16 0.74 3.63 3.62308652333508 1.5960673764475 2.186 0.959 1965252 CMLD1_000218 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K09 compound treatment 5.229 5.22 1.51 3.545 3.41 0.86 2.044 2.03708652333508 1.33646640739043 2.1441 0.9763 1965253 CMLD1_000219 CCCC=C(CCC)[C@@H](NC(=O)Cc1ccccc1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K10 compound treatment 1.182 1.17 0.92 2.441 2.31 0.76 1.846 1.83908652333508 1.28628752413193 1.7134 0.9762 1965254 CMLD1_000220 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K11 compound treatment 0.636 0.624 0.53 0.122 -0.00881 0.0 -0.867 -0.873913476664919 -0.85611406063261 -0.189 -0.1873 1965255 CMLD1_000221 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K12 compound treatment 0.241 0.229 0.2 -0.207 -0.338 -0.19 -0.344 -0.350913476664919 -0.343766253136178 -0.1931 -0.4415 1965256 CMLD1_000222 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K13 compound treatment 0.267 0.255 0.22 0.917 0.786 0.43 -0.4 -0.406913476664919 -0.398625674206542 0.1467 0.2333 1965257 CMLD1_000223 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K14 compound treatment -0.359 -0.371 -0.32 -0.925 -1.06 -0.58 -0.135 -0.141913476664919 -0.139023056641429 -0.6002 -0.8847 1965258 CMLD1_000224 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(nc6)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K15 compound treatment 2.615 2.6 1.27 2.657 2.53 0.79 -1.222 -1.22891347666492 -1.20388360491795 0.4893 0.2555 1965259 CMLD1_000225 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K16 compound treatment -0.867 -0.879 -0.75 10.862 10.7 1.09 -0.061 -0.0679134766649187 -0.0665302502270195 0.1575 0.1187 1965260 CMLD1_000226 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K17 compound treatment 4.516 4.5 1.47 7.282 7.15 1.02 5.091 5.08408652333508 1.72631441594476 2.4341 0.9793 1965261 CMLD1_000227 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccco2)[C@]3(C)C[C@H]3C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K18 compound treatment 3.435 3.42 1.37 15.613 15.5 1.14 1.036 1.02908652333508 0.99101407865118 2.023 0.9912 1965262 CMLD1_000228 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K19 compound treatment 1.292 1.28 0.96 3.0 2.87 0.82 3.87 3.86308652333508 1.6220901279989 1.9641 0.9555 1965263 CMLD1_000229 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K20 compound treatment 5.154 5.14 1.51 2.938 2.81 0.81 6.72 6.71308652333508 1.81995704865717 2.3918 0.9566 1965264 CMLD1_000230 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K21 compound treatment 1.212 1.2 0.93 -0.804 -0.935 -0.52 0.122 0.115086523335081 0.112742500770776 0.3048 0.2845 1965265 CMLD1_000231 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K22 mock treatment 5.324 5.31 1.52 6.49 6.36 1.0 4.4 4.39308652333508 1.6723395525808 2.4206 0.9795 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K23 mock treatment 0.543 0.531 0.45 3.212 3.08 0.84 2.667 2.66008652333508 1.46219454530118 1.59 0.9111 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 K24 mock treatment 0.567 0.555 0.47 0.24 0.109 0.06 0.5 0.493086523335081 0.48304359299573 0.5878 0.8645 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L01 compound treatment 2.464 2.45 1.24 3.0 2.87 0.82 5.182 5.17508652333508 1.73264346970146 2.1903 0.9591 1965266 CMLD1_000232 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L02 compound treatment 3.125 3.11 1.34 6.296 6.17 0.99 3.923 3.91608652333508 1.62753723202281 2.2852 0.9813 1965267 CMLD1_000233 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L03 compound treatment -0.889 -0.901 -0.77 -0.848 -0.979 -0.54 -0.84 -0.846913476664919 -0.829663982616542 -1.2361 -0.9851 1965268 CMLD1_000234 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L04 compound treatment -0.087 -0.0989 -0.08 4.759 4.63 0.93 2.313 2.30608652333508 1.39593674039483 1.2969 0.771 1965269 CMLD1_000235 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@H](CC32CC3)c4cccc(OC)c4)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L05 compound treatment -0.733 -0.745 -0.64 6.906 6.78 1.01 -0.733 -0.739913476664919 -0.724843303071383 -0.2014 -0.1439 1965270 CMLD1_000236 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7cc8ccccc8[nH]7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L06 compound treatment 9.871 9.86 1.68 1.73 1.6 0.66 5.25 5.24308652333508 1.73726956093058 2.3548 0.9391 1965271 CMLD1_000237 C=C(CC1(CNP(=O)(c2ccccc2)c3ccccc3)CC1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L07 compound treatment 1.344 1.33 0.98 2.361 2.23 0.75 1.895 1.88808652333508 1.29928071797057 1.7488 0.9761 1965272 CMLD1_000238 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L08 compound treatment 5.25 5.24 1.51 5.541 5.41 0.97 3.5 3.49308652333508 1.58096211021684 2.3466 0.9801 1965273 CMLD1_000239 CCCC1(NCC2=C(C(=O)C(C)C2=C1)c3ccccc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L09 compound treatment 4.242 4.23 1.45 7.6 7.47 1.03 7.324 7.31708652333508 1.84665271042147 2.4961 0.9743 1965274 CMLD1_000240 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L10 compound treatment 6.733 6.72 1.59 4.872 4.74 0.94 7.6 7.59308652333508 1.85779970118406 2.5323 0.967 1965275 CMLD1_000241 COC(=O)C1(CC(C)C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L11 compound treatment 4.595 4.58 1.47 6.238 6.11 0.99 4.343 4.33608652333508 1.6673523472054 2.3861 0.9795 1965276 CMLD1_000242 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L12 compound treatment 14.75 14.7 1.77 10.705 10.6 1.09 12.925 12.9180865233351 1.99804189901133 2.8036 0.9727 1965277 CMLD1_000243 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cc(F)cc(F)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L13 compound treatment -0.148 -0.16 -0.14 -0.571 -0.702 -0.39 -0.429 -0.435913476664919 -0.427035017260838 -0.5494 -0.9267 1965278 CMLD1_000244 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L14 compound treatment 3.694 3.68 1.4 4.333 4.2 0.91 5.387 5.38008652333508 1.74633301521152 2.3423 0.9695 1965279 CMLD1_000245 CC[C@@H]1C2COC(=O)OCC2C3CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@]6(C)[C@H]4C3=C1CN6C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L15 compound treatment 3.407 3.4 1.37 7.393 7.26 1.03 6.08 6.07308652333508 1.78754516228945 2.4142 0.9759 1965280 CMLD1_000246 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L16 compound treatment -1.182 -1.19 -1.02 3.135 3.0 0.83 3.667 3.66008652333508 1.6002315719167 0.8144 0.393 1965281 CMLD1_000247 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccccc6)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L17 compound treatment -0.056 -0.0679 -0.06 -0.121 -0.252 -0.14 1.143 1.13608652333508 1.04164389496581 0.4875 0.4632 1965282 CMLD1_000248 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSC(=N)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L18 compound treatment 5.029 5.02 1.5 3.595 3.46 0.87 -1.036 -1.04291347666492 -1.02167195636281 0.7777 0.3864 1965079 CMLD1_000249 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L19 compound treatment 2.258 2.25 1.21 4.5 4.37 0.92 3.29 3.28308652333508 1.55487289292576 2.1262 0.9785 1965283 CMLD1_000250 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L20 compound treatment 3.031 3.02 1.32 0.342 0.211 0.12 4.294 4.28708652333508 1.66299079905678 1.792 0.8417 1965284 CMLD1_000251 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L21 compound treatment 2.179 2.17 1.19 4.35 4.22 0.91 4.063 4.05608652333508 1.64144646185486 2.163 0.9724 1965285 CMLD1_000252 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L22 mock treatment 2.844 2.83 1.3 5.543 5.41 0.97 6.706 6.69908652333508 1.8192968145033 2.3598 0.9685 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L23 mock treatment 1.471 1.46 1.02 0.0 -0.131 -0.07 2.25 2.24308652333508 1.38280114319305 1.345 0.7823 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 L24 mock treatment 0.42 0.408 0.35 1.263 1.13 0.56 -0.138 -0.144913476664919 -0.141961954198769 0.4404 0.6559 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M01 compound treatment 2.16 2.15 1.19 2.75 2.62 0.8 1.6 1.59308652333508 1.21441047566611 1.8456 0.9842 1965286 CMLD1_000253 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M02 compound treatment 3.037 3.03 1.32 6.107 5.98 0.99 3.333 3.32608652333508 1.5603957158829 2.2366 0.9839 1965287 CMLD1_000254 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M03 compound treatment 0.206 0.194 0.17 0.727 0.596 0.33 -0.077 -0.0839134766649187 -0.0822043705328377 0.2386 0.6313 1965288 CMLD1_000255 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M04 compound treatment 4.25 4.24 1.45 3.417 3.29 0.85 4.909 4.90208652333508 1.71315607573411 2.3172 0.9658 1965289 CMLD1_000256 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(C)onc7c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M05 compound treatment 2.655 2.64 1.27 0.438 0.307 0.17 4.238 4.23108652333508 1.65791962592873 1.7897 0.8536 1965290 CMLD1_000257 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M06 compound treatment 2.769 2.76 1.29 1.679 1.55 0.65 3.0 2.99308652333508 1.51491025937478 1.9923 0.9525 1965090 CMLD1_000258 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M07 compound treatment 5.688 5.68 1.54 9.966 9.84 1.08 4.0 3.99308652333508 1.63527126832161 2.4549 0.9856 1965291 CMLD1_000259 CCCCC=C[C@@H](NC(=O)c1ccco1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M08 compound treatment 2.49 2.48 1.25 9.625 9.49 1.07 3.862 3.85508652333508 1.62125893090356 2.2743 0.9851 1965292 CMLD1_000260 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M09 compound treatment 5.086 5.07 1.51 4.051 3.92 0.9 1.786 1.77908652333508 1.26981679401582 2.1199 0.9797 1965293 CMLD1_000261 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M10 compound treatment 6.235 6.22 1.57 3.765 3.63 0.88 3.536 3.52908652333508 1.58522104455508 2.3269 0.9714 1965294 CMLD1_000262 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCCNc6ccc(cc6Cl)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M11 compound treatment 5.283 5.27 1.52 6.148 6.02 0.99 3.317 3.31008652333508 1.55835201902564 2.3471 0.9823 1965295 CMLD1_000263 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M12 compound treatment 6.254 6.24 1.57 6.135 6.0 0.99 7.69 7.68308652333508 1.86130668358367 2.5508 0.9711 1965296 CMLD1_000264 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M13 compound treatment -0.778 -0.79 -0.68 -0.893 -1.02 -0.57 -0.5 -0.506913476664919 -0.496588926117906 -1.0033 -0.992 1965297 CMLD1_000265 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M14 compound treatment 6.414 6.4 1.57 4.679 4.55 0.93 3.174 3.16708652333508 1.53947581269481 2.3353 0.9768 1965298 CMLD1_000266 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M15 compound treatment 2.265 2.25 1.21 0.559 0.428 0.24 0.808 0.801086523335081 0.78477040888273 1.2866 0.8818 1965299 CMLD1_000267 CCCC[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M16 compound treatment 4.429 4.42 1.46 3.31 3.18 0.85 1.269 1.26208652333508 1.09561383914973 1.9639 0.9761 1965300 CMLD1_000268 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(O)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M17 compound treatment -0.25 -0.262 -0.22 -0.419 -0.55 -0.3 -0.545 -0.551913476664919 -0.540672389478019 -0.6169 -0.9355 1965301 CMLD1_000269 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(Cl)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M18 compound treatment 4.967 4.96 1.5 4.294 4.16 0.91 4.583 4.57608652333508 1.68775330133927 2.365 0.9719 1965302 CMLD1_000270 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M19 compound treatment 2.676 2.66 1.28 3.294 3.16 0.84 2.889 2.88208652333508 1.49822821411167 2.0888 0.9756 1965303 CMLD1_000271 CCCC=C(CCC)[C@@H](NC(=O)Oc1ccc(F)cc1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M20 compound treatment 5.838 5.83 1.55 6.969 6.84 1.01 2.633 2.62608652333508 1.45633161651528 2.3199 0.9853 1965304 CMLD1_000272 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)c(F)c6F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M21 mock treatment 8.75 8.74 1.66 6.125 5.99 0.99 2.593 2.58608652333508 1.44930786815937 2.3642 0.9798 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M22 mock treatment 5.069 5.06 1.5 1.454 1.32 0.6 5.174 5.16708652333508 1.73209348681458 2.2155 0.9342 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M23 mock treatment -0.02 -0.0319 -0.03 3.333 3.2 0.85 1.298 1.29108652333508 1.10726603607089 1.1128 0.7979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 M24 mock treatment 1.0 0.988 0.84 0.324 0.193 0.11 -0.24 -0.246913476664919 -0.24188447114836 0.4098 0.4629 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N01 compound treatment 5.094 5.08 1.51 7.783 7.65 1.04 2.208 2.20108652333508 1.37378790506635 2.2601 0.9887 1965305 CMLD1_000273 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N02 compound treatment -0.13 -0.142 -0.12 3.649 3.52 0.87 1.813 1.80608652333508 1.27730713736383 1.1702 0.7546 1965306 CMLD1_000274 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N03 compound treatment 0.761 0.749 0.64 -1.1 -1.23 -0.68 2.448 2.44108652333508 1.42263458272932 0.7985 0.4691 1965307 CMLD1_000275 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(C)o6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N04 compound treatment 2.939 2.93 1.31 0.974 0.843 0.47 2.679 2.67208652333508 1.46424080343222 1.872 0.9264 1965308 CMLD1_000276 COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N05 compound treatment 1.875 1.86 1.13 0.813 0.682 0.38 1.286 1.27908652333508 1.10247724599219 1.5046 0.9284 1965309 CMLD1_000277 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N06 compound treatment 2.212 2.2 1.2 9.1 8.97 1.06 7.583 7.57608652333508 1.85713040436771 2.3768 0.9694 1965310 CMLD1_000278 O=P(NCC1(CC2(CO2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N07 compound treatment 2.162 2.15 1.19 0.29 0.159 0.09 4.586 4.57908652333508 1.68799869995502 1.711 0.8283 1965311 CMLD1_000279 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N08 compound treatment 2.25 2.24 1.2 7.639 7.51 1.03 5.036 5.02908652333508 1.72240990361202 2.2855 0.9762 1965312 CMLD1_000280 CCCCCC1=C2CNC(CCC)(C=C2C(C)C1=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N09 compound treatment 4.184 4.17 1.44 4.417 4.29 0.92 1.3 1.29308652333508 1.10805972320378 2.0016 0.9829 1965313 CMLD1_000281 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CCOCC7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N10 compound treatment 1.075 1.06 0.88 3.059 2.93 0.82 -0.31 -0.316913476664919 -0.310458747486315 0.8034 0.6461 1965314 CMLD1_000282 CCCCCC1=C2CNC(CC(C)C)(C=C2C(C)C1=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N11 compound treatment 2.261 2.25 1.21 1.941 1.81 0.69 0.594 0.587086523335081 0.575129049792412 1.4282 0.9489 1965315 CMLD1_000283 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(C)n(C)n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N12 compound treatment 5.394 5.38 1.52 8.077 7.95 1.04 7.681 7.67408652333508 1.86095870873914 2.5554 0.975 1965316 CMLD1_000284 COC1OC[C@]2(C)[C@@H]3[C@H]1CCC4C(CO)C(CO)[C@@H](C)C(=C43)CN2C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N13 compound treatment 1.706 1.69 1.09 4.435 4.3 0.92 2.538 2.53108652333508 1.43941978995835 1.9879 0.9826 1965317 CMLD1_000285 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N14 compound treatment 2.738 2.73 1.28 3.189 3.06 0.84 2.3 2.29308652333508 1.39326297775426 2.0285 0.9794 1965318 CMLD1_000286 CC[C@@H]1C(COC)C(COC)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N15 compound treatment 0.086 0.0741 0.06 -0.529 -0.66 -0.36 1.92 1.91308652333508 1.30575824777978 0.58 0.4273 1965319 CMLD1_000287 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N16 compound treatment 1.771 1.76 1.1 1.918 1.79 0.69 1.781 1.77408652333508 1.26841527943625 1.7659 0.9726 1965320 CMLD1_000288 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccccc5)C=C21)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N17 compound treatment 3.679 3.67 1.4 4.742 4.61 0.93 1.421 1.41408652333508 1.15384258708808 2.0115 0.9871 1965321 CMLD1_000289 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N18 compound treatment 5.207 5.2 1.51 2.974 2.84 0.82 0.241 0.234086523335081 0.229318770545299 1.4772 0.8518 1965322 CMLD1_000290 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N19 compound treatment 3.767 3.76 1.4 3.95 3.82 0.89 2.594 2.58708652333508 1.44948515640012 2.162 0.98 1965323 CMLD1_000291 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(O)cc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N20 compound treatment 5.128 5.12 1.51 4.848 4.72 0.94 3.206 3.19908652333508 1.54379796931327 2.304 0.979 1965324 CMLD1_000292 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N21 mock treatment 2.294 2.28 1.21 5.163 5.03 0.95 3.179 3.17208652333508 1.54015499448684 2.1395 0.9816 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N22 mock treatment -0.18 -0.192 -0.16 4.464 4.33 0.92 4.094 4.08708652333508 1.64443620278907 1.386 0.7327 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N23 mock treatment 0.578 0.566 0.48 2.595 2.46 0.78 0.552 0.545086523335081 0.533984483989639 1.0373 0.9777 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 N24 mock treatment 1.768 1.76 1.1 2.782 2.65 0.8 2.104 2.09708652333508 1.35053103296968 1.8762 0.979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O01 compound treatment 3.531 3.52 1.38 4.185 4.05 0.9 5.714 5.70708652333508 1.7666817177414 2.3399 0.9676 1965325 CMLD1_000293 CCCC=C(CCC)[C@@H](NC(=O)OCC(C)C)c1ccc(cc1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O02 compound treatment 1.222 1.21 0.94 3.889 3.76 0.89 3.0 2.99308652333508 1.51491025937478 1.9268 0.9687 1965326 CMLD1_000294 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O03 compound treatment 1.077 1.07 0.88 0.382 0.251 0.14 -0.731 -0.737913476664919 -0.722884038033155 0.1699 0.1483 1965327 CMLD1_000295 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O04 compound treatment 3.133 3.12 1.34 5.053 4.92 0.95 0.702 0.695086523335081 0.680929361856685 1.7125 0.9649 1965268 CMLD1_000296 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O05 compound treatment 1.381 1.37 0.99 3.27 3.14 0.84 0.049 0.0420865233350813 0.0412293268754805 1.0822 0.8317 1965328 CMLD1_000297 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O06 compound treatment 2.926 2.91 1.31 3.444 3.31 0.86 3.214 3.20708652333508 1.54486946617582 2.1428 0.9743 1965329 CMLD1_000298 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O07 compound treatment 0.353 0.341 0.29 3.882 3.75 0.89 3.0 2.99308652333508 1.51491025937478 1.5549 0.8739 1965330 CMLD1_000299 CCCCC=C[C@@H](NC(=O)c1cccs1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O08 compound treatment 3.167 3.16 1.34 6.733 6.6 1.01 4.296 4.28908652333508 1.66317019081848 2.3164 0.9806 1965331 CMLD1_000300 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O09 compound treatment 0.781 0.769 0.66 5.825 5.69 0.98 2.893 2.88608652333508 1.49884397646337 1.8103 0.9492 1965332 CMLD1_000301 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O10 compound treatment 4.222 4.21 1.44 2.632 2.5 0.78 8.0 7.99308652333508 1.87293819479846 2.367 0.9501 1965333 CMLD1_000302 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C[C@H]3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O11 compound treatment 1.143 1.13 0.91 4.0 3.87 0.89 3.032 3.02508652333508 1.51956840841216 1.916 0.9668 1965334 CMLD1_000303 CCCC=C(CCC)[C@@H](NC(=O)c1ccccc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O12 compound treatment 5.083 5.07 1.5 3.333 3.2 0.85 7.73 7.72308652333508 1.8628460167025 2.4336 0.958 1965335 CMLD1_000304 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O13 compound treatment 0.406 0.394 0.34 2.615 2.48 0.78 -0.321 -0.327913476664919 -0.321234705196565 0.4599 0.5059 1965336 CMLD1_000305 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O14 compound treatment 0.031 0.0191 0.02 3.419 3.29 0.85 -0.621 -0.627913476664919 -0.615124460930656 0.1474 0.1401 1965337 CMLD1_000306 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O15 compound treatment 3.788 3.78 1.41 3.921 3.79 0.89 -0.483 -0.489913476664919 -0.479935173292974 1.0482 0.6053 1965338 CMLD1_000307 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O16 compound treatment 2.455 2.44 1.24 2.211 2.08 0.73 -0.054 -0.0609134766649187 -0.059672822593224 1.1042 0.766 1965339 CMLD1_000308 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O17 compound treatment 1.105 1.09 0.89 1.071 0.94 0.5 0.613 0.606086523335081 0.593742067655571 1.1467 0.9702 1965340 CMLD1_000309 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O18 compound treatment 1.571 1.56 1.05 2.714 2.58 0.79 1.769 1.76208652333508 1.26503298758393 1.7927 0.983 1965341 CMLD1_000310 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O19 compound treatment -0.511 -0.523 -0.45 1.051 0.92 0.5 3.069 3.06208652333508 1.52487362179788 0.9088 0.5459 1965342 CMLD1_000311 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O20 compound treatment -0.167 -0.179 -0.15 5.524 5.39 0.97 -0.75 -0.756913476664919 -0.741497055896315 0.0424 0.0345 1965343 CMLD1_000312 COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O21 mock treatment 6.531 6.52 1.58 7.703 7.57 1.03 7.559 7.55208652333508 1.85618174777481 2.5802 0.9747 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O22 mock treatment 2.333 2.32 1.22 5.857 5.73 0.98 5.467 5.46008652333508 1.75147335443596 2.2811 0.9713 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O23 mock treatment 0.472 0.46 0.39 3.211 3.08 0.84 1.27 1.26308652333508 1.09602017283204 1.3435 0.9366 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 O24 mock treatment 3.097 3.09 1.33 3.769 3.64 0.88 4.273 4.26608652333508 1.66110006185223 2.2358 0.9705 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P01 compound treatment 2.125 2.11 1.18 3.263 3.13 0.84 1.545 1.53808652333508 1.19662534965524 1.8583 0.9886 1965344 CMLD1_000313 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P02 compound treatment 2.656 2.64 1.27 2.892 2.76 0.81 4.481 4.47408652333508 1.67927183918345 2.1712 0.9621 1965345 CMLD1_000314 COC(=O)Cn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(F)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P03 compound treatment 0.536 0.524 0.45 0.848 0.717 0.4 0.5 0.493086523335081 0.48304359299573 0.7665 0.9968 1965346 CMLD1_000315 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6c[nH]c7ccc(O)cc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P04 compound treatment -0.023 -0.0349 -0.03 3.05 2.92 0.82 2.795 2.78808652333508 1.48342737561392 1.3148 0.7748 1965347 CMLD1_000316 COC(=O)c1ccc(cc1)C23CC3(C2)C(NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P05 compound treatment 5.276 5.26 1.52 5.0 4.87 0.95 -0.826 -0.832913476664919 -0.815949127348951 0.9507 0.4839 1965348 CMLD1_000317 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P06 compound treatment 2.515 2.5 1.25 0.622 0.491 0.27 -0.929 -0.935913476664919 -0.916851276817656 0.3492 0.2219 1965349 CMLD1_000318 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P07 compound treatment 3.459 3.45 1.37 3.083 2.95 0.83 -1.742 -1.74891347666492 -1.71329251485704 0.2812 0.1198 1965350 CMLD1_000319 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7c(O)c(C)cnc7CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P08 compound treatment 4.829 4.82 1.49 3.889 3.76 0.89 3.5 3.49308652333508 1.58096211021684 2.2843 0.9738 1965351 CMLD1_000320 COC(=O)C1(Cc2ccccc2)NCC3=C(C)C(=O)C(C)C3=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P09 compound treatment 8.462 8.45 1.65 8.951 8.82 1.06 2.529 2.52208652333508 1.43777563043344 2.3933 0.9848 1965352 CMLD1_000321 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P10 compound treatment 3.711 3.7 1.4 4.608 4.48 0.93 3.609 3.60208652333508 1.5936778953889 2.2635 0.9779 1965353 CMLD1_000322 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P11 compound treatment 7.488 7.48 1.62 7.5 7.37 1.03 5.733 5.72608652333508 1.76781212434188 2.5478 0.9773 1965354 CMLD1_000323 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccc(OC)cc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P12 compound treatment 18.86 18.8 1.81 8.965 8.83 1.06 9.931 9.92408652333508 1.932854668403 2.7752 0.9721 1965355 CMLD1_000324 CC[C@@H]1C(CO)C(CO)C2CC[C@H]3C(OC)OC[C@]4(C)[C@H]3C2=C1CN4C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P13 compound treatment 0.283 0.271 0.23 1.72 1.59 0.65 -0.621 -0.627913476664919 -0.615124460930656 0.1567 0.1689 1965356 CMLD1_000325 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6c(O)c(C)cnc6OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P14 compound treatment -0.103 -0.115 -0.1 -1.031 -1.16 -0.64 -0.065 -0.0719134766649187 -0.070448780303474 -0.4681 -0.7164 1965357 CMLD1_000326 COCC1[C@@H](C)C2=C3C(CC[C@H]4C(OCc5ccc(OC)cc5)OC[C@](C)([C@H]43)N(C2)C(=O)OC(C)(C)C)C1COC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P15 compound treatment 3.0 2.99 1.32 2.667 2.54 0.79 3.452 3.44508652333508 1.57518965452008 2.1257 0.966 1965358 CMLD1_000327 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCn6cc(nc6C)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P16 compound treatment 4.056 4.04 1.43 3.514 3.38 0.86 4.71 4.70308652333508 1.69794666966784 2.3034 0.9673 1965359 CMLD1_000328 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)cc7COCOc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P17 compound treatment 1.405 1.39 1.0 1.911 1.78 0.69 1.6 1.59308652333508 1.21441047566611 1.6745 0.9759 1965360 CMLD1_000329 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P18 compound treatment 0.167 0.155 0.13 1.914 1.78 0.69 -0.179 -0.185913476664919 -0.182126887482429 0.3686 0.5092 1965361 CMLD1_000330 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P19 compound treatment 3.484 3.47 1.38 1.878 1.75 0.68 5.379 5.37208652333508 1.74581292571873 2.1964 0.9445 1965362 CMLD1_000331 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P20 compound treatment 2.353 2.34 1.22 7.487 7.36 1.03 1.619 1.61208652333508 1.2203966811582 2.0043 0.9969 1965363 CMLD1_000332 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P21 mock treatment 2.667 2.66 1.27 5.133 5.0 0.95 2.862 2.85508652333508 1.49404228818846 2.1477 0.9843 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P22 mock treatment 2.277 2.27 1.21 6.911 6.78 1.01 -0.745 -0.751913476664919 -0.736598893300746 0.8579 0.4927 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P23 mock treatment 1.192 1.18 0.92 2.0 1.87 0.7 4.385 4.37808652333508 1.67103599988822 1.9034 0.9356 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1462 P24 mock treatment 4.396 4.38 1.46 0.933 0.802 0.44 4.114 4.10708652333508 1.64634832736972 2.0481 0.913 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A01 compound treatment -0.967 -0.979 -0.84 0.152 0.0212 0.01 0.042 0.0350865233350813 0.034371899241685 -0.4566 -0.5451 2065621 ICCB6_000001 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A02 compound treatment 2.792 2.78 1.29 3.292 3.16 0.84 2.833 2.82608652333508 1.48948815072586 2.0934 0.9759 2065622 ICCB6_000002 OCCCCCCCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A03 compound treatment 0.533 0.521 0.45 0.479 0.348 0.19 -0.962 -0.968913476664919 -0.949179149948405 -0.1796 -0.1685 2065623 ICCB6_000003 CC1(C)OC(=O)C=C(CC(O)c2ccccc2)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A04 compound treatment -0.067 -0.0789 -0.07 1.8 1.67 0.67 0.821 0.814086523335081 0.797505631631207 0.8077 0.7743 2065624 ICCB6_000004 CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H]1OCCCc4ccc(C=O)o4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A05 compound treatment 1.742 1.73 1.09 0.55 0.419 0.23 0.607 0.600086523335081 0.587864272540889 1.105 0.8744 2065625 ICCB6_000005 Clc1ccccc1C(CC(=O)c2ccccc2)C(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A06 compound treatment 0.384 0.372 0.32 0.973 0.842 0.47 0.667 0.660086523335081 0.646642223687708 0.8258 0.9625 2065626 ICCB6_000006 OCCCCCCCCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A07 compound treatment -0.5 -0.512 -0.44 1.244 1.11 0.55 0.828 0.821086523335081 0.804363059265003 0.5298 0.4957 2065627 ICCB6_000007 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A08 compound treatment 3.727 3.72 1.4 3.333 3.2 0.85 2.862 2.85508652333508 1.49404228818846 2.1606 0.9748 2065628 ICCB6_000008 OC[C@H](COCCCc1ccc(C=O)o1)OCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A09 compound treatment 3.417 3.41 1.37 3.49 3.36 0.86 3.538 3.53108652333508 1.58545591406686 2.2021 0.9725 2065629 ICCB6_000009 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A10 compound treatment 4.242 4.23 1.45 7.719 7.59 1.03 -0.238 -0.244913476664919 -0.239925206110133 1.293 0.721 2065630 ICCB6_000010 OCCOCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A11 compound treatment -0.387 -0.399 -0.34 4.97 4.84 0.94 0.048 0.0410865233350813 0.0402496943563668 0.3718 0.3698 2065631 ICCB6_000011 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A12 compound treatment 4.227 4.22 1.44 3.969 3.84 0.89 4.0 3.99308652333508 1.63527126832161 2.2931 0.9728 2065632 ICCB6_000012 OCc1ccc(CCc2ccc(C=O)o2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A13 compound treatment 2.594 2.58 1.26 2.469 2.34 0.76 0.9 0.893086523335081 0.874896600641185 1.6754 0.9764 2065633 ICCB6_000013 CCOC(=O)CC(C#N)(C(=O)OCC)c1nsc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A14 compound treatment 2.258 2.25 1.21 0.519 0.388 0.21 1.682 1.67508652333508 1.23969448989854 1.5358 0.8813 2065634 ICCB6_000014 OCCOCCOCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A15 compound treatment -0.023 -0.0349 -0.03 0.22 0.0892 0.05 0.6 0.593086523335081 0.581006844907094 0.3467 0.5938 ICCB6_000015 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A16 compound treatment 0.718 0.706 0.6 0.571 0.44 0.24 0.759 0.752086523335081 0.736768415446162 0.9144 0.9301 2065635 ICCB6_000016 OCC1CC2CCN1CC2CCc3ccc(C=O)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A17 compound treatment 4.034 4.02 1.43 2.027 1.9 0.71 2.583 2.57608652333508 1.44753014316322 2.0678 0.9606 1952805 ICCB6_000017 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(cc2c(coc12)C(O)(c3ccccc3)c4ccccc4)c5cc(I)cc(I)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A18 compound treatment 3.1 3.09 1.33 1.943 1.81 0.69 2.333 2.32608652333508 1.40001378162714 1.9776 0.9632 2065636 ICCB6_000018 OCCCCNC(=O)OCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A19 compound treatment 0.472 0.46 0.39 -0.103 -0.234 -0.13 -0.08 -0.0869134766649187 -0.0851432680901786 0.1034 0.2446 1952839 ICCB6_000019 Oc1ccccc1C#CC#Cc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A20 compound treatment 1.125 1.11 0.9 0.091 -0.0398 -0.02 0.704 0.697086523335081 0.682888626894912 0.9001 0.7976 2065637 ICCB6_000020 OCCCCc1ccc(C=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A21 compound treatment 4.118 4.11 1.44 4.788 4.66 0.94 3.333 3.32608652333508 1.5603957158829 2.2704 0.9795 1952635 ICCB6_000021 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A22 compound treatment 0.031 0.0191 0.02 0.634 0.503 0.28 -0.56 -0.566913476664919 -0.555366877264724 -0.1506 -0.2425 2065638 ICCB6_000022 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A23 mock treatment 0.381 0.369 0.32 0.907 0.776 0.43 0.615 0.608086523335081 0.595701332693798 0.7738 0.9684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 A24 mock treatment -0.023 -0.0349 -0.03 0.688 0.557 0.31 0.48 0.473086523335081 0.463450942613458 0.4281 0.7683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B01 compound treatment 0.45 0.438 0.37 3.87 3.74 0.89 -1.304 -1.31091347666492 -1.28421347148527 -0.0138 -0.0086 2065621 ICCB6_000023 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B02 compound treatment -1.955 -1.97 -1.68 0.581 0.45 0.25 -0.828 -0.834913476664919 -0.817908392387178 -1.2996 -0.6888 2065639 ICCB6_000024 OB1OC(COCc2ccccc2)CC=C1C(=C)CCCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B03 compound treatment 1.146 1.13 0.91 1.875 1.74 0.68 -1.174 -1.18091347666492 -1.1568612440005 0.2489 0.1537 2065640 ICCB6_000025 CC1(C)OC(=O)C=C(CC(O)C2CCCCC2)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B04 compound treatment 1.743 1.73 1.09 1.529 1.4 0.62 -1.556 -1.56291347666492 -1.53108086630191 0.1044 0.0527 2065641 ICCB6_000026 CC(C)C(=C)C1=CCC(COCc2ccccc2)OB1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B05 compound treatment 2.52 2.51 1.25 5.533 5.4 0.97 5.586 5.57908652333508 1.75892187602545 2.2968 0.9709 2065642 ICCB6_000027 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B06 compound treatment 0.857 0.845 0.72 0.176 0.0452 0.02 5.704 5.69708652333508 1.76608457667115 1.4513 0.7605 2065643 ICCB6_000028 CCCC(=C)C1=CCC(COCc2ccccc2)OB1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B07 compound treatment -0.444 -0.456 -0.39 0.444 0.313 0.17 0.296 0.289086523335081 0.283198559096549 0.0384 0.075 2065644 ICCB6_000029 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B08 compound treatment 0.345 0.333 0.28 0.333 0.202 0.11 0.394 0.387086523335081 0.379202545969685 0.4479 0.9192 2065645 ICCB6_000030 O[C@@H]([C@H](Oc1ccccc1)C=C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B09 compound treatment 3.724 3.71 1.4 7.848 7.72 1.04 5.64 5.63308652333508 1.76222664003426 2.4245 0.9783 2065646 ICCB6_000031 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B10 compound treatment 0.61 0.598 0.51 0.14 0.00919 0.01 1.676 1.66908652333508 1.23789209975395 1.0129 0.7562 2065647 ICCB6_000032 O[C@H](COCc1ccccc1)[C@H](Oc2ccccc2)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B11 compound treatment 0.702 0.69 0.59 0.517 0.386 0.21 0.481 0.474086523335081 0.464430575132571 0.7321 0.9377 2065648 ICCB6_000033 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B12 compound treatment 0.147 0.135 0.12 2.929 2.8 0.81 1.22 1.21308652333508 1.07529332764299 1.1567 0.8551 2065649 ICCB6_000034 CC(C)C(=C)C(=O)CCC(COCc1ccccc1)OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B13 compound treatment -0.245 -0.257 -0.22 2.75 2.62 0.8 0.565 0.558086523335081 0.546719706738117 0.6479 0.6547 2065650 ICCB6_000035 [O-][N+](=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B14 compound treatment 0.87 0.858 0.73 2.925 2.79 0.81 1.069 1.06208652333508 1.0071428919662 1.4741 0.991 2065651 ICCB6_000036 CCCC(=C=CC[C@@H](OC(=O)Nc1ccc(Br)cc1)c2ccccc2)CCOC(=O)Nc3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B15 compound treatment 1.0 0.988 0.84 7.788 7.66 1.04 0.154 0.147086523335081 0.144090741382412 1.1688 0.8696 1952458 ICCB6_000037 Fc1ccc(cc1Br)[C@@H]2C3=C(C[C@@H]4C2=CCn5n4c(=O)n(c6ccccc6)c5=O)C(=O)OC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B16 compound treatment 2.265 2.25 1.21 3.538 3.41 0.86 2.889 2.88208652333508 1.49822821411167 2.0602 0.977 2065652 ICCB6_000038 CC(C)C(=C=CC[C@H](COCc1ccccc1)OC(=O)c2ccc(Br)cc2)CCOC(=O)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B17 compound treatment 0.2 0.188 0.16 0.515 0.384 0.21 5.5 5.49308652333508 1.75356222457821 1.2279 0.6923 1952808 ICCB6_000039 CCCCCc1cc2ccccc2o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B18 compound treatment -0.481 -0.493 -0.42 6.964 6.83 1.01 4.034 4.02708652333508 1.63862062501387 1.2885 0.6531 2065653 ICCB6_000040 CC1(C)OC[C@@H](C=C)[C@H](CCc2ccccc2)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B19 compound treatment 2.0 1.99 1.15 6.889 6.76 1.01 6.462 6.45508652333508 1.80745611324548 2.2946 0.9675 1952842 ICCB6_000041 COC(=O)Cc1cc(cc(I)c1O)c2cc(F)cc(I)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B20 compound treatment 0.879 0.867 0.74 3.3 3.17 0.84 4.0 3.99308652333508 1.63527126832161 1.86 0.9373 2065654 ICCB6_000042 CCC[C@@]1(CCO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)O[C@@H](Cc4ccccc4)CC=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B21 compound treatment 3.407 3.4 1.37 9.394 9.26 1.07 4.769 4.76208652333508 1.70255019930147 2.3893 0.9828 1952636 ICCB6_000043 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B22 compound treatment 1.02 1.01 0.85 0.362 0.231 0.13 -0.259 -0.265913476664919 -0.260497489011519 0.4163 0.4617 3056822 ICCB6_000044 CC(C)[Si](OC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)c4ccccc4C3=O)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B23 mock treatment 0.431 0.419 0.36 -0.121 -0.252 -0.14 -0.115 -0.121913476664919 -0.119430406259156 0.0576 0.1431 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 B24 mock treatment -1.463 -1.47 -1.26 -0.927 -1.06 -0.58 -2.097 -2.10391347666492 -2.06106205914238 -2.2556 -0.9073 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C01 compound treatment -0.5 -0.512 -0.44 0.129 -0.00181 0.0 0.543 0.536086523335081 0.525167791317617 0.0499 0.073 2065655 ICCB6_000045 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(C)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C02 compound treatment 0.438 0.426 0.36 1.914 1.78 0.69 3.12 3.11308652333508 1.53204812753044 1.4921 0.8683 2065656 ICCB6_000046 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C03 compound treatment 2.088 2.08 1.17 5.977 5.85 0.98 1.2 1.19308652333508 1.06676111074173 1.8613 0.9974 2065657 ICCB6_000047 COC(=O)c1cn2c(c1C(=O)OC)c(=O)n(C)c3ccccc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C04 compound treatment 1.588 1.58 1.05 0.738 0.607 0.34 -0.732 -0.738913476664919 -0.723863670552269 0.384 0.2906 2065658 ICCB6_000048 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@H](COC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C05 compound treatment 0.303 0.291 0.25 1.471 1.34 0.6 1.296 1.28908652333508 1.10647108440565 1.1318 0.8805 2065659 ICCB6_000049 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3Cl)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C06 compound treatment 3.481 3.47 1.38 2.344 2.21 0.75 2.714 2.70708652333508 1.47014189841058 2.0757 0.9661 2065660 ICCB6_000050 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C07 compound treatment 0.857 0.845 0.72 1.463 1.33 0.6 1.065 1.05808652333508 1.00521319659403 1.3459 0.9773 2065661 ICCB6_000051 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)CCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C08 compound treatment 3.138 3.13 1.34 2.528 2.4 0.77 3.708 3.70108652333508 1.60477898593369 2.1438 0.9628 2065662 ICCB6_000052 CC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2)C(=O)OC1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C09 compound treatment -0.24 -0.252 -0.22 -0.742 -0.873 -0.48 -0.148 -0.154913476664919 -0.151758279389906 -0.4904 -0.8923 2065663 ICCB6_000053 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C10 compound treatment 2.433 2.42 1.24 4.821 4.69 0.94 8.577 8.57008652333508 1.89291271131763 2.3484 0.9593 2065664 ICCB6_000054 COC(=O)[C@H](Cc1ccccc1)NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C11 compound treatment 0.829 0.817 0.7 0.633 0.502 0.28 0.5 0.493086523335081 0.48304359299573 0.8425 0.9428 2065665 ICCB6_000055 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C12 compound treatment 4.378 4.37 1.46 4.267 4.14 0.91 -0.378 -0.384913476664919 -0.377073758786042 1.1483 0.6532 2065666 ICCB6_000056 CCc1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C13 compound treatment 6.345 6.33 1.57 2.706 2.58 0.79 3.4 3.39308652333508 1.56881157338528 2.2694 0.9629 1065064 ICCB6_000057 [O-][N+](=O)c1ccc(CBr)c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C14 compound treatment -0.061 -0.0729 -0.06 2.442 2.31 0.76 -0.407 -0.413913476664919 -0.405483101840338 0.1693 0.1959 2065667 ICCB6_000058 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(Oc3ccccc3)cc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C15 compound treatment -0.136 -0.148 -0.13 1.091 0.96 0.51 0.538 0.531086523335081 0.520269628722049 0.5209 0.7055 1952482 ICCB6_000059 Fc1ccc(cc1Br)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C16 compound treatment 0.162 0.15 0.13 4.649 4.52 0.93 1.444 1.43708652333508 1.16207636622448 1.2818 0.8581 2065668 ICCB6_000060 COc1cccc(C)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C17 compound treatment 1.242 1.23 0.94 1.356 1.23 0.58 0.833 0.826086523335081 0.809261221860571 1.3457 0.9818 1952809 ICCB6_000061 CC(=O)Oc1ccccc1C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C18 compound treatment 1.444 1.43 1.01 7.135 7.0 1.02 0.083 0.0760865233350813 0.0745368325253441 1.2151 0.8453 2065669 ICCB6_000062 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(C#N)cc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C19 compound treatment 2.84 2.83 1.3 0.127 -0.00381 0.0 4.6 4.59308652333508 1.6891408897269 1.7239 0.809 1952773 ICCB6_000063 CCCNC(=O)c1cc(cc2c3C(=O)OC4(CCCC4)c3oc12)c5cc(F)cc(F)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C20 compound treatment 0.839 0.827 0.71 0.632 0.501 0.28 -0.217 -0.223913476664919 -0.219352923208747 0.4416 0.5586 2065670 ICCB6_000064 CCOC(=O)CNC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C21 compound treatment 2.537 2.53 1.25 2.19 2.06 0.73 2.079 2.07208652333508 1.34473061692094 1.9211 0.9713 1952585 ICCB6_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C22 compound treatment 0.355 0.343 0.29 -0.024 -0.155 -0.09 -0.184 -0.190913476664919 -0.187025050077997 0.012 0.0336 2065671 ICCB6_000066 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2F)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C23 mock treatment -0.909 -0.921 -0.79 0.75 0.619 0.34 0.629 0.622086523335081 0.609416187961389 0.0948 0.09 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 C24 mock treatment -0.235 -0.247 -0.21 0.927 0.796 0.44 0.444 0.437086523335081 0.428184171925367 0.3794 0.5843 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D01 compound treatment -0.681 -0.693 -0.59 4.45 4.32 0.92 1.103 1.09608652333508 1.02327210836267 0.7796 0.5205 2065672 ICCB6_000067 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D02 compound treatment -0.1 -0.112 -0.1 5.273 5.14 0.96 2.861 2.85408652333508 1.49388625829898 1.3603 0.7654 2065673 ICCB6_000068 CC(C)[Si](OC[C@@H]1CC=C(C)B(O)O1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D03 compound treatment -0.278 -0.29 -0.25 -0.889 -1.02 -0.56 -0.278 -0.284913476664919 -0.279110506874679 -0.6296 -0.9314 2065674 ICCB6_000069 CCOC(=O)C1[C@H](CCc2ccccc2)O[C@H](CCc3ccccc3)CC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D04 compound treatment 3.342 3.33 1.36 3.625 3.49 0.87 3.083 3.07608652333508 1.52685884386488 2.1692 0.976 2065675 ICCB6_000070 CC(C)[Si](OC[C@H]1OB(O)CC=C1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D05 compound treatment 4.633 4.62 1.48 1.22 1.09 0.54 3.931 3.92408652333508 1.62835056178024 2.1062 0.9305 2065676 ICCB6_000071 C[Si](C)(C(N[Si](=O)(=O)c1ccccc1)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D06 compound treatment 0.186 0.174 0.15 -0.351 -0.482 -0.27 0.412 0.405086523335081 0.39683593131373 0.1613 0.3223 2065677 ICCB6_000072 CC(C)[Si](OCC(O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D07 compound treatment 2.515 2.5 1.25 4.026 3.9 0.9 4.72 4.71308652333508 1.69873268979126 2.2196 0.9686 2065678 ICCB6_000073 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D08 compound treatment -0.378 -0.39 -0.33 -1.089 -1.22 -0.67 -0.204 -0.210913476664919 -0.206617700460269 -0.701 -0.8988 2065679 ICCB6_000074 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D09 compound treatment 4.939 4.93 1.5 7.229 7.1 1.02 7.794 7.78708652333508 1.86528471542714 2.5304 0.9732 2065680 ICCB6_000075 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)CCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D10 compound treatment 2.047 2.04 1.16 2.208 2.08 0.73 3.615 3.60808652333508 1.59436254718216 2.015 0.9571 2065681 ICCB6_000076 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D11 compound treatment 4.472 4.46 1.46 6.364 6.23 1.0 2.051 2.04408652333508 1.33813287616287 2.1931 0.9881 2065682 ICCB6_000077 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D12 compound treatment 10.448 10.4 1.7 -0.074 -0.205 -0.11 -0.02 -0.0269134766649187 -0.0263653169433604 0.8997 0.5287 2065683 ICCB6_000078 CC(C)[Si](OCC(O)/C(=C\CO)/C)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D13 compound treatment 2.083 2.07 1.17 4.447 4.32 0.92 4.103 4.09608652333508 1.64529827173296 2.1572 0.972 1952278 ICCB6_000079 COC(=O)c1nc(oc1C)C(NC(=O)CCc2cn(CC=C)c3ccccc23)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D14 compound treatment 2.288 2.28 1.21 4.694 4.56 0.93 3.032 3.02508652333508 1.51956840841216 2.1147 0.9812 2065684 ICCB6_000080 CC(C)[Si](OCC(O)/C=C\CO)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D15 compound treatment 2.273 2.26 1.21 0.273 0.142 0.08 2.758 2.75108652333508 1.47742176194698 1.5961 0.8355 2065685 ICCB6_000081 CCOCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOCC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D16 compound treatment 0.214 0.202 0.17 -0.526 -0.657 -0.36 0.067 0.0600865233350813 0.0588627122195259 -0.0758 -0.1865 2065686 ICCB6_000082 CC(C)[Si](OC[C@@H](O)[C@@]1(C)OC(C)(C)OC1CO)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D17 compound treatment 2.677 2.67 1.28 0.173 0.0422 0.02 -0.379 -0.385913476664919 -0.378053391305156 0.5315 0.3995 1952811 ICCB6_000083 CC(C)(C)[Si](C)(C)Oc1ccc(C#C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D18 compound treatment 2.393 2.38 1.23 2.455 2.32 0.76 0.03 0.0230865233350813 0.0226163090123214 1.1635 0.8039 2065687 ICCB6_000084 CC(C)[Si](OC[C@@H](O)[C@H]1OC(C)(C)OC1CO)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D19 compound treatment 5.963 5.95 1.55 7.703 7.57 1.03 5.935 5.92808652333508 1.77950341885048 2.5208 0.9777 1952780 ICCB6_000085 COc1cccc(c1)c2c(oc3ccccc23)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D20 compound treatment 3.622 3.61 1.39 2.839 2.71 0.8 2.222 2.21508652333508 1.37681569962299 2.0619 0.9746 2065688 ICCB6_000086 CC1(C)OC(CO)[C@H](O1)[C@H](O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D21 compound treatment 4.636 4.62 1.48 2.444 2.31 0.76 7.548 7.54108652333508 1.85574546471636 2.3628 0.9489 1952670 ICCB6_000087 COCCNC(=O)OC[C@H]1CCC[C@@]2(C[C@@H](C[C@@H](CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D22 compound treatment -0.224 -0.236 -0.2 0.845 0.714 0.39 0.275 0.268086523335081 0.262626276195162 0.2631 0.5106 2065689 ICCB6_000088 C/C(=C/CO)/[C@H](O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D23 mock treatment 0.575 0.563 0.48 1.244 1.11 0.55 -1.054 -1.06091347666492 -1.03930534170686 -0.0039 -0.0031 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 D24 mock treatment -0.303 -0.315 -0.27 0.296 0.165 0.09 -1.133 -1.13991347666492 -1.11669631071684 -0.7475 -0.6487 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E01 compound treatment -0.625 -0.637 -0.54 0.143 0.0122 0.01 0.19 0.183086523335081 0.179357512070503 -0.207 -0.361 2065690 ICCB6_000089 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(Cl)c(Cl)c4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E02 compound treatment 3.423 3.41 1.37 1.906 1.78 0.69 1.708 1.70108652333508 1.24742121287606 1.9075 0.9654 2065691 ICCB6_000090 COc1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E03 compound treatment 3.585 3.57 1.39 1.204 1.07 0.54 0.031 0.0240865233350813 0.023595941531435 1.1262 0.7566 2065692 ICCB6_000091 CCOC(=O)C1[C@@H](O[C@@H](CC1=O)c2ccccc2)C3CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E04 compound treatment 1.585 1.57 1.05 2.447 2.32 0.76 1.778 1.77108652333508 1.26757218256177 1.7793 0.9802 2065693 ICCB6_000092 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](O)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E05 compound treatment 1.184 1.17 0.92 2.313 2.18 0.75 1.56 1.55308652333508 1.20154464363724 1.6558 0.9812 2065694 ICCB6_000093 COc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)[Si](C)(C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E06 compound treatment 3.933 3.92 1.42 2.909 2.78 0.81 1.367 1.36008652333508 1.13393866185969 1.9424 0.9763 2065695 ICCB6_000094 CC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E07 compound treatment 1.353 1.34 0.98 0.95 0.819 0.45 0.466 0.459086523335081 0.449736087345867 1.0877 0.9291 2065696 ICCB6_000095 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E08 compound treatment 4.0 3.99 1.43 5.484 5.35 0.97 2.9 2.89308652333508 1.49991886896433 2.2469 0.9839 2065697 ICCB6_000096 CCOC(=O)c1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E09 compound treatment 5.25 5.24 1.51 2.148 2.02 0.72 3.042 3.03508652333508 1.52101070833255 2.1703 0.9581 2065698 ICCB6_000097 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E10 compound treatment 7.379 7.37 1.61 4.103 3.97 0.9 2.393 2.38608652333508 1.41198679112554 2.266 0.9747 2065699 ICCB6_000098 CCCCOC(=O)c1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E11 compound treatment 3.531 3.52 1.38 2.83 2.7 0.8 2.808 2.80108652333508 1.48551286613052 2.1188 0.9712 1952474 ICCB6_000099 OCCCCCNC(CCO)Cc1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E12 compound treatment 5.356 5.34 1.52 3.618 3.49 0.87 2.409 2.40208652333508 1.41511595364634 2.1968 0.9755 2065700 ICCB6_000100 COC(=O)[C@@H](NC(=O)OC/C=C/c1ccc(CCCCCCO)o1)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E13 compound treatment 4.107 4.1 1.43 3.966 3.84 0.89 2.682 2.67508652333508 1.46475051571173 2.1889 0.979 1952280 ICCB6_000101 COC(=O)c1nc2oc1CC/C=C/Cn3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C)c4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E14 compound treatment 3.655 3.64 1.39 0.625 0.494 0.27 1.619 1.61208652333508 1.2203966811582 1.6669 0.8902 2065701 ICCB6_000102 COc1cccc(Cl)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E15 compound treatment -0.2 -0.212 -0.18 -0.233 -0.364 -0.2 -0.44 -0.446913476664919 -0.437810974971088 -0.4734 -0.9198 1952487 ICCB6_000103 Fc1ccc(cc1Br)[C@H]2C3=CCn4n(C3C[C@@]5(C#N)C(=O)C(=C(Cl)C(=O)[C@@]25C#N)Cl)c(=O)n(c6ccccc6)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E16 compound treatment 0.417 0.405 0.35 1.171 1.04 0.53 -0.556 -0.562913476664919 -0.551448347188269 0.1884 0.2242 2065702 ICCB6_000104 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E17 compound treatment 0.778 0.766 0.66 0.207 0.0762 0.04 0.704 0.697086523335081 0.682888626894912 0.7968 0.8412 1952813 ICCB6_000105 OCCCC#Cc1cc(O)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E18 compound treatment 1.152 1.14 0.91 2.629 2.5 0.78 3.857 3.85008652333508 1.62073821965322 1.9121 0.9484 2065703 ICCB6_000106 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](OC(=O)C)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E19 compound treatment 3.8 3.79 1.41 1.545 1.41 0.62 1.846 1.83908652333508 1.28628752413193 1.9137 0.9543 3107406 ICCB6_000107 COC(=O)/C=C/c1cc(OC)c2oc(c(C)c2c1)c3ccccc3.c1ccsc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E20 compound treatment 4.438 4.43 1.46 2.688 2.56 0.79 0.5 0.493086523335081 0.48304359299573 1.5777 0.9125 2065704 ICCB6_000108 C[C@@H]([C@H](OC(=O)C)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E21 compound treatment 1.082 1.07 0.88 3.844 3.71 0.88 2.696 2.68908652333508 1.4671194494042 1.8658 0.9688 ICCB6_000109 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E22 compound treatment -0.812 -0.824 -0.7 0.676 0.545 0.3 0.36 0.353086523335081 0.345895040319821 -0.0331 -0.0393 2065705 ICCB6_000110 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2cccc(C)c2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E23 mock treatment 0.6 0.588 0.5 0.436 0.305 0.17 -0.28 -0.286913476664919 -0.281069771912906 0.2254 0.3756 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 E24 mock treatment 0.132 0.12 0.1 0.2 0.0692 0.04 0.577 0.570086523335081 0.55847529696748 0.4038 0.7095 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F01 compound treatment 2.143 2.13 1.18 2.952 2.82 0.81 -0.091 -0.0979134766649187 -0.0959192258004286 1.0985 0.7627 2065706 ICCB6_000111 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccc(OC)cc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F02 compound treatment 1.314 1.3 0.97 -1.702 -1.83 -1.01 1.036 1.02908652333508 0.99101407865118 0.5464 0.3184 2065707 ICCB6_000112 CC(C)[Si](OC[C@@H](O)C(C=C)C(O)c1ccccc1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F03 compound treatment 2.742 2.73 1.28 6.281 6.15 0.99 4.179 4.17208652333508 1.65247395860896 2.27 0.9795 1009686 ICCB6_000113 O=C(CC(C(=O)c1ccccc1)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F04 compound treatment 1.903 1.89 1.13 4.8 4.67 0.94 1.867 1.86008652333508 1.29190508646685 1.9409 0.9917 2065708 ICCB6_000114 OC/C=C\C(O)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F05 compound treatment -0.346 -0.358 -0.31 -1.516 -1.65 -0.91 0.188 0.181086523335081 0.177398247032276 -0.5997 -0.6142 2065709 ICCB6_000115 CCCCCCCCNC(=O)CC[C@H]1O[C@H](O[C@H]2O[C@H](CCC(=O)NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F06 compound treatment 2.125 2.11 1.18 4.214 4.08 0.91 0.654 0.647086523335081 0.63390700093923 1.5708 0.9711 2065710 ICCB6_000116 CC1=C([C@H](O)C(C)(C)C)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F07 compound treatment 3.75 3.74 1.4 0.676 0.545 0.3 3.3 3.29308652333508 1.55616593982523 1.8824 0.8893 2065711 ICCB6_000117 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F08 compound treatment 0.032 0.0201 0.02 -0.3 -0.431 -0.24 2.63 2.62308652333508 1.45580961298831 0.713 0.4833 2065712 ICCB6_000118 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F09 compound treatment 0.833 0.821 0.7 2.395 2.26 0.76 4.214 4.20708652333508 1.65571735193206 1.7974 0.9215 2065713 ICCB6_000119 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F10 compound treatment 3.13 3.12 1.34 1.681 1.55 0.65 2.429 2.42208652333508 1.41899072674787 1.9646 0.9565 2065714 ICCB6_000120 C[C@@H](O)C1=CC[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F11 compound treatment 0.455 0.443 0.38 1.645 1.51 0.64 0.857 0.850086523335081 0.832772402319298 1.0694 0.9575 1952476 ICCB6_000121 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2c(Br)sc3ccc(Cl)cc23)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F12 compound treatment -0.83 -0.842 -0.72 -0.94 -1.07 -0.59 0.103 0.0960865233350812 0.0941294829076168 -0.7029 -0.7505 2065715 ICCB6_000122 OC[C@@H]1[C@H]2[C@@H](CC=C1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F13 compound treatment 0.025 0.0131 0.01 2.483 2.35 0.77 0.074 0.0670865233350813 0.0657201398533214 0.4866 0.633 1952282 ICCB6_000123 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC2C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F14 compound treatment 1.789 1.78 1.11 3.564 3.43 0.86 2.893 2.88608652333508 1.49884397646337 2.0033 0.9754 2065716 ICCB6_000124 CC1=C(CO)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F15 compound treatment 2.605 2.59 1.26 6.727 6.6 1.01 5.226 5.21908652333508 1.73564670935571 2.3141 0.9755 1952488 ICCB6_000125 Fc1ccc(cc1Br)[C@H]2C3=CCC4=C(C3CC5=C2C(=O)C(=CC5=O)I)C(=O)C(=CC4=O)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F16 compound treatment 2.667 2.66 1.27 2.41 2.28 0.76 2.633 2.62608652333508 1.45633161651528 2.0135 0.9691 2065717 ICCB6_000126 C/C(=C/CO)/C(O)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F17 compound treatment 0.185 0.173 0.15 3.1 2.97 0.83 2.885 2.87808652333508 1.49761132908779 1.4282 0.8315 1952814 ICCB6_000127 CC(=O)Cc1c(Cl)cc(cc1I)C(=O)NCCO[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F18 compound treatment -0.187 -0.199 -0.17 6.148 6.02 0.99 4.818 4.81108652333508 1.70631223134157 1.4586 0.7366 2065718 ICCB6_000128 CC(C)[Si](OCC1OB(O)CC=C1C)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F19 compound treatment -0.586 -0.598 -0.51 7.063 6.93 1.02 -0.346 -0.352913476664919 -0.345725518174406 0.0926 0.0778 1952785 ICCB6_000129 CCc1cc(OC)c2oc(c(C(=O)c3ccccc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F20 compound treatment 0.387 0.375 0.32 5.429 5.3 0.96 0.487 0.480086523335081 0.470308370247253 1.0134 0.9051 2065719 ICCB6_000130 OB1CC=C(C(O1)c2ccccc2)C(=C)COCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F21 compound treatment 4.04 4.03 1.43 10.067 9.94 1.08 8.208 8.20108652333508 1.88037692644176 2.5336 0.9758 3107360 ICCB6_000131 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F22 compound treatment 0.841 0.829 0.71 0.7 0.569 0.31 -1.0 -1.00691347666492 -0.986405185674724 0.0214 0.0171 2065720 ICCB6_000132 OC/C=C(\C(O)c1ccccc1)/C(=C)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F23 mock treatment 0.026 0.0141 0.01 0.237 0.106 0.06 -0.444 -0.450913476664919 -0.441729505047542 -0.2142 -0.4805 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 F24 mock treatment -0.939 -0.951 -0.81 -0.846 -0.977 -0.54 -2.207 -2.21391347666492 -2.16882163624488 -2.0333 -0.8549 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G01 compound treatment 0.167 0.155 0.13 0.125 -0.00581 0.0 -0.32 -0.326913476664919 -0.320255072677451 -0.1102 -0.3178 2065721 ICCB6_000133 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4cccs4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G02 compound treatment 1.886 1.87 1.13 3.605 3.47 0.87 2.148 2.14108652333508 1.36053865711811 1.9384 0.9842 3057351 ICCB6_000134 CC(C)C[C@H](CI)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G03 compound treatment 2.667 2.66 1.27 0.877 0.746 0.41 -0.788 -0.794913476664919 -0.778723091622633 0.524 0.3383 2065722 ICCB6_000135 Clc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)C(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G04 compound treatment 3.531 3.52 1.38 3.921 3.79 0.89 3.069 3.06208652333508 1.52487362179788 2.1911 0.9776 3057353 ICCB6_000136 CC(C)(C)OC[C@@H](O)[C@H]1O[C@H](NO)C2OC(C)(C)OC12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G05 compound treatment 1.469 1.46 1.02 1.489 1.36 0.61 0.844 0.837086523335081 0.820037179570821 1.413 0.9796 2065723 ICCB6_000137 CCCCCCCNCC(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CNC(=O)CCNCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G06 compound treatment 3.69 3.68 1.4 6.677 6.55 1.01 2.308 2.30108652333508 1.39491059446584 2.1931 0.9896 2065724 ICCB6_000138 CC(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G07 compound treatment 0.825 0.813 0.7 0.283 0.152 0.08 -0.69 -0.696913476664919 -0.682719104749496 0.0558 0.0571 2065725 ICCB6_000139 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G08 compound treatment -0.892 -0.904 -0.77 0.571 0.44 0.24 4.654 4.64708652333508 1.69350067897794 0.672 0.3579 2065726 ICCB6_000140 CC(C)(C)[Si](C)(C)OCC1=CC(C#C)N(C=C1)C(=O)c2ccccc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G09 compound treatment 0.82 0.808 0.69 1.953 1.82 0.69 1.033 1.02608652333508 0.989523895661876 1.371 0.9847 2065727 ICCB6_000141 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G10 compound treatment 2.333 2.32 1.22 7.683 7.55 1.03 4.621 4.61408652333508 1.69084495664633 2.2766 0.9785 3057357 ICCB6_000142 OC(=O)c1[se]c2ccccc2c1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G11 compound treatment 3.593 3.58 1.39 1.259 1.13 0.55 -0.147 -0.153913476664919 -0.150778646870792 1.0344 0.6887 1952478 ICCB6_000143 OCCCCCN(Cc1ccccc1Br)[C@@H](COCc2ccc3ccccc3c2Br)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G12 compound treatment 9.567 9.56 1.68 7.579 7.45 1.03 6.875 6.86808652333508 1.82713464786119 2.6184 0.9748 3057359 ICCB6_000144 CC(C)(C)[Si](C)(C)OCC1=CC(C=C)N(C=C1)C(=O)c2[se]c3ccccc3c2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G13 compound treatment 0.844 0.832 0.71 0.697 0.566 0.31 0.815 0.808086523335081 0.791627836516526 1.0485 0.9451 1952284 ICCB6_000145 COC(=O)c1nc2oc1CC/C=C/CNC(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G14 compound treatment 0.457 0.445 0.38 0.568 0.437 0.24 1.038 1.03108652333508 0.992005285719028 0.932 0.8553 2065728 ICCB6_000146 CCCCCC1C=C(CO[Si](C)(C)C(C)(C)C)C=CN1C(=O)c2ccccc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G15 compound treatment 0.361 0.349 0.3 -0.429 -0.56 -0.31 -0.444 -0.450913476664919 -0.441729505047542 -0.2613 -0.4239 2065729 ICCB6_000147 CCOCOc1cc(OCOCC)c2C(=O)CC(Oc2c1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G16 compound treatment 5.8 5.79 1.55 5.226 5.1 0.96 2.043 2.03608652333508 1.33622777795864 2.2155 0.9823 2065730 ICCB6_000148 CC(C)(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G17 compound treatment 1.0 0.988 0.84 -0.457 -0.588 -0.32 -0.094 -0.100913476664919 -0.0988581233577695 0.2432 0.2671 1952760 ICCB6_000149 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(c2cc(F)cc(F)c2)c3oc4c(C(=O)OC4(c5ccccc5)c6ccccc6)c3c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G18 compound treatment 7.345 7.33 1.61 5.833 5.7 0.98 4.083 4.07608652333508 1.64337895830927 2.4446 0.9773 2065731 ICCB6_000150 CC(=O)N[C@@H](CI)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G19 compound treatment 2.459 2.45 1.24 0.207 0.0762 0.04 0.036 0.0290865233350813 0.0284941041270032 0.7573 0.6097 1952788 ICCB6_000151 CCc1cc(OC)c2oc(c(C(=O)c3ccc(OC)cc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G20 compound treatment 3.742 3.73 1.4 6.862 6.73 1.01 0.435 0.428086523335081 0.419367479253344 1.6358 0.9194 2065732 ICCB6_000152 COc1cc2CCN(Cc3ccccc3Br)C(C=C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G21 compound treatment -0.69 -0.702 -0.6 1.353 1.22 0.58 6.464 6.45708652333508 1.80755581559062 1.0309 0.5179 1952728 ICCB6_000153 Cc1ccc2oc(=O)cc(c3cccs3)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G22 compound treatment 1.061 1.05 0.87 0.634 0.503 0.28 0.429 0.422086523335081 0.413489684138662 0.9025 0.8989 2065733 ICCB6_000154 CN1C(=O)C2C(C1=O)C3(C4C(C5C=C(CCCO[Si](C)(C)C(C)(C)C)CC2N53)C(=O)N(C)C4=O)C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G23 mock treatment 1.054 1.04 0.87 0.564 0.433 0.24 0.611 0.604086523335081 0.591782802617344 0.9814 0.9104 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 G24 mock treatment 0.968 0.956 0.82 1.1 0.969 0.51 0.784 0.777086523335081 0.761259228424003 1.2066 0.9822 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H01 compound treatment 2.972 2.96 1.32 -1.139 -1.27 -0.7 4.448 4.44108652333508 1.67646911424664 1.3228 0.5895 2065734 ICCB6_000155 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4Cl)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H02 compound treatment 1.662 1.65 1.07 4.729 4.6 0.93 4.314 4.30708652333508 1.66477944542562 2.12 0.9681 2065735 ICCB6_000156 CC(=C)C1=CCB(O)OC1c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H03 compound treatment 4.325 4.31 1.45 5.125 4.99 0.95 -0.909 -0.915913476664919 -0.897258626435383 0.8699 0.4451 2065736 ICCB6_000157 CC(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H04 compound treatment 4.133 4.12 1.44 4.054 3.92 0.9 4.0 3.99308652333508 1.63527126832161 2.2917 0.9733 2065737 ICCB6_000158 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H05 compound treatment 2.679 2.67 1.28 4.923 4.79 0.94 0.273 0.266086523335081 0.260667011156935 1.4313 0.8904 2065738 ICCB6_000159 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H06 compound treatment 5.44 5.43 1.53 3.0 2.87 0.82 5.893 5.88608652333508 1.77712054932831 2.38 0.9591 2065739 ICCB6_000160 CC(=C)/C(=C/CO)/C(O)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H07 compound treatment 1.393 1.38 0.99 2.971 2.84 0.82 3.367 3.36008652333508 1.56469481550635 1.9491 0.9621 2065740 ICCB6_000161 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C)N1C(=O)Cc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H08 compound treatment 0.487 0.475 0.41 -0.429 -0.56 -0.31 -1.523 -1.52991347666492 -1.49875299317116 -0.8094 -0.5112 2065741 ICCB6_000162 CC1=NC(C)(C)[C@@H]2CCC(=C)C1C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H09 compound treatment 7.359 7.35 1.61 8.087 7.96 1.04 7.323 7.31608652333508 1.846611203556 2.5985 0.9756 2065742 ICCB6_000163 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H10 compound treatment 0.525 0.513 0.44 -0.375 -0.506 -0.28 -0.75 -0.756913476664919 -0.741497055896315 -0.3362 -0.3711 2065743 ICCB6_000164 C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H11 compound treatment 6.578 6.57 1.58 9.048 8.92 1.06 3.623 3.61608652333508 1.59527299494425 2.4469 0.9849 1952534 ICCB6_000165 C[C@H](N)C(Oc1ccccc1Br)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H12 compound treatment 4.825 4.81 1.49 5.882 5.75 0.98 7.075 7.06808652333508 1.83605307358158 2.4857 0.9714 2065744 ICCB6_000166 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H13 compound treatment 3.545 3.53 1.38 2.707 2.58 0.79 0.276 0.269086523335081 0.263605908714276 1.407 0.8715 1952286 ICCB6_000167 COC(=O)c1nc(oc1CCC=C)C(NC(=O)[C@H](Cc2cn(CC=C)cn2)NC(=O)OCc3ccccc3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H14 compound treatment 4.107 4.1 1.43 5.031 4.9 0.95 4.097 4.09008652333508 1.64472385327137 2.325 0.9771 2065745 ICCB6_000168 CC(C)C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H15 compound treatment 3.6 3.59 1.39 4.379 4.25 0.92 5.44 5.43308652333508 1.74975069044176 2.3404 0.9695 1952677 ICCB6_000169 CCCCCCC#Cc1c(C(CC(=O)C)c2ccccc2)c(=O)oc3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H16 compound treatment 2.581 2.57 1.26 2.769 2.64 0.8 2.871 2.86408652333508 1.49544334300541 2.0515 0.9713 2065746 ICCB6_000170 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H17 compound treatment 2.032 2.02 1.16 0.806 0.675 0.37 0.222 0.215086523335081 0.21070575268214 1.0075 0.814 1952821 ICCB6_000171 CC(C)(C)[Si](C)(C)COCNC(=O)C1CC2C3C(OC2C(Cl)C1)C4(CCCC4)OC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H18 compound treatment -1.027 -1.04 -0.89 5.789 5.66 0.98 0.0 -0.00691347666491874 -0.00677266656108768 0.0477 0.0361 2065747 ICCB6_000172 COc1cc(C[C@H]2NC(C)(C)C3CCC(=C)[C@H]2C3)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H19 compound treatment 1.0 0.988 0.84 3.226 3.1 0.84 6.241 6.23408652333508 1.79615344714676 2.0091 0.9323 1952600 ICCB6_000173 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H20 compound treatment 1.293 1.28 0.96 0.327 0.196 0.11 2.838 2.83108652333508 1.49027769704557 1.4779 0.8319 2065748 ICCB6_000174 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2C)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H21 compound treatment 0.275 0.263 0.22 0.528 0.397 0.22 0.667 0.660086523335081 0.646642223687708 0.63 0.8762 1952730 ICCB6_000175 O=c1cc(Cc2ccccc2)c3ccccc3o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H22 compound treatment 0.233 0.221 0.19 0.06 -0.0708 -0.04 0.8 0.793086523335081 0.776933348729821 0.5351 0.6684 2065749 ICCB6_000176 CC1(C)N=C(/C=C/2\C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H23 mock treatment 0.69 0.678 0.58 0.76 0.629 0.35 0.049 0.0420865233350813 0.0412293268754805 0.5593 0.8257 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 H24 mock treatment -0.864 -0.876 -0.75 -0.218 -0.349 -0.19 -0.216 -0.222913476664919 -0.218373290689633 -0.6698 -0.8335 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I01 compound treatment 0.286 0.274 0.23 0.357 0.226 0.12 0.864 0.857086523335081 0.839629829953094 0.6923 0.7861 2065750 ICCB6_000177 COC(=O)[C@@H]1[C@H](N([C@H](c2ccccc2)[C@@]13C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I02 compound treatment 1.926 1.91 1.14 2.414 2.28 0.76 2.429 2.42208652333508 1.41899072674787 1.9138 0.9712 2065751 ICCB6_000178 CC(C)(C)[Si](C)(C)OCCCC1=CC2C3C(C(=O)N(Cc4ccccc4)C3=O)C5(C6C(C(C1)N25)C(=O)N(Cc7ccccc7)C6=O)C(=O)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I03 compound treatment 2.35 2.34 1.22 0.048 -0.0828 -0.05 0.367 0.360086523335081 0.352752467953617 0.883 0.6936 2065752 ICCB6_000179 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Cl)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I04 compound treatment 0.488 0.476 0.41 0.211 0.0802 0.04 0.065 0.0580865233350813 0.0569034471812987 0.2935 0.7098 2065753 ICCB6_000180 COc1cc(CN[C@@H](C)[C@H](Oc2ccccc2Br)c3ccccc3)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I05 compound treatment 2.577 2.57 1.26 3.531 3.4 0.86 2.174 2.16708652333508 1.36633513048156 2.0144 0.9831 2065754 ICCB6_000181 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I06 compound treatment 3.903 3.89 1.42 0.613 0.482 0.27 3.6 3.59308652333508 1.59264798546218 1.8915 0.8804 2065755 ICCB6_000182 COc1cc(CN[C@H]([C@H](O)c2ccccc2)c3ccccc3)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I07 compound treatment 0.034 0.0221 0.02 -0.172 -0.303 -0.17 0.4 0.393086523335081 0.385080341084367 0.1366 0.3251 2065756 ICCB6_000183 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I08 compound treatment 3.15 3.14 1.34 4.545 4.41 0.92 3.667 3.66008652333508 1.6002315719167 2.2305 0.9774 2065757 ICCB6_000184 COc1cc(CN(Cc2ccccc2Br)[C@H]([C@H](O)c3ccccc3)c4ccccc4)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I09 compound treatment 0.192 0.18 0.15 -0.037 -0.168 -0.09 0.158 0.151086523335081 0.148009271458867 0.1208 0.5189 2065758 ICCB6_000185 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I10 compound treatment 6.613 6.6 1.58 7.355 7.22 1.02 1.917 1.91008652333508 1.30498622872019 2.2591 0.9851 2065759 ICCB6_000186 COc1cc(CN(Cc2ccccc2Br)[C@H](C)C(Oc3ccccc3Br)c4ccccc4)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I11 compound treatment 3.698 3.69 1.4 -1.34 -1.47 -0.81 -0.974 -0.980913476664919 -0.960934740177769 -0.217 -0.1154 1952544 ICCB6_000187 O=C1Nc2ccccc2[C@@]31[C@@H](C#N)C4N([C@H]3c5ccccc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I12 compound treatment 6.78 6.77 1.59 1.889 1.76 0.68 3.704 3.69708652333508 1.60433838903197 2.239 0.9488 2065760 ICCB6_000188 COc1cc(CN(Cc2ccccc2Br)[C@H](C(Oc3ccccc3Br)c4ccccc4)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I13 compound treatment 0.793 0.781 0.67 0.179 0.0482 0.03 0.88 0.873086523335081 0.855303950258912 0.8948 0.8243 1952288 ICCB6_000189 COC(=O)c1nc2oc1CC/C=C/Cn3cnc(C[C@H](NC(=O)OCc4ccccc4)C(=O)NC2C(C)C)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I14 compound treatment 2.742 2.73 1.28 1.778 1.65 0.67 -0.318 -0.324913476664919 -0.318295807639224 0.9421 0.6359 2065761 ICCB6_000190 C[C@@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I15 compound treatment 0.061 0.0491 0.04 -0.049 -0.18 -0.1 -0.16 -0.166913476664919 -0.163513869619269 -0.1275 -0.651 1952679 ICCB6_000191 Clc1ccc2oc(=O)cc(Sc3ccccc3)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I16 compound treatment 1.462 1.45 1.02 1.657 1.53 0.64 0.767 0.760086523335081 0.744605475599071 1.3879 0.9812 2065762 ICCB6_000192 C[C@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I17 compound treatment 3.074 3.06 1.33 0.792 0.661 0.37 2.522 2.51508652333508 1.43649166574555 1.8079 0.908 1952823 ICCB6_000193 C#Cc1ccccc1Oc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I18 compound treatment 0.355 0.343 0.29 -0.583 -0.714 -0.39 0.5 0.493086523335081 0.48304359299573 0.2205 0.32 2065763 ICCB6_000194 C[C@H](C(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I19 compound treatment 4.097 4.09 1.43 2.813 2.68 0.8 2.385 2.37808652333508 1.41041230793286 2.1049 0.9722 1952601 ICCB6_000195 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I20 compound treatment 4.172 4.16 1.44 3.364 3.23 0.85 0.654 0.647086523335081 0.63390700093923 1.6881 0.944 2065764 ICCB6_000196 C[C@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I21 compound treatment 3.633 3.62 1.39 3.909 3.78 0.89 2.773 2.76608652333508 1.47986906379535 2.1706 0.9791 1952746 ICCB6_000197 Cc1ccc(cc1)c2cc(=O)oc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I22 compound treatment 0.543 0.531 0.45 0.771 0.64 0.35 0.95 0.943086523335081 0.923878226596866 0.9999 0.9185 2065765 ICCB6_000198 C[C@@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I23 mock treatment -0.304 -0.316 -0.27 -0.128 -0.259 -0.14 0.346 0.339086523335081 0.33218018505223 -0.0467 -0.1035 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 I24 mock treatment 1.171 1.16 0.92 0.821 0.69 0.38 0.333 0.326086523335081 0.319444962303753 0.9336 0.8955 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J01 compound treatment 0.714 0.702 0.6 0.182 0.0512 0.03 1.242 1.23508652333508 1.08451746567553 0.9891 0.7977 2065766 ICCB6_000199 COC(=O)C1=CN([C@H](c2ccccc2)[C@]31C(=O)N(Cc4ccccc4)c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J02 compound treatment 1.654 1.64 1.07 7.333 7.2 1.02 0.423 0.416086523335081 0.40761188902398 1.4453 0.9402 2065767 ICCB6_000200 CC1(C)N[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J03 compound treatment 1.25 1.24 0.95 6.324 6.19 1.0 4.594 4.58708652333508 1.68865198451365 2.0959 0.9629 2065768 ICCB6_000201 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Br)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J04 compound treatment 4.0 3.99 1.43 5.976 5.85 0.98 3.943 3.93608652333508 1.62956625232382 2.3322 0.9806 2065769 ICCB6_000202 CN1[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J05 compound treatment 4.423 4.41 1.46 3.731 3.6 0.88 5.68 5.67308652333508 1.76464522984692 2.3677 0.9655 2065770 ICCB6_000203 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J06 compound treatment -0.4 -0.412 -0.35 8.063 7.93 1.04 5.345 5.33808652333508 1.74359004258841 1.4047 0.6815 2065771 ICCB6_000204 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J07 compound treatment 2.5 2.49 1.25 4.0 3.87 0.89 4.63 4.62308652333508 1.69157190966041 2.2131 0.9689 2065772 ICCB6_000205 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J08 compound treatment 0.848 0.836 0.71 -0.644 -0.775 -0.43 -1.455 -1.46191347666492 -1.43213798187143 -0.6613 -0.3991 2065773 ICCB6_000206 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J09 compound treatment 3.107 3.1 1.33 5.5 5.37 0.97 6.645 6.63808652333508 1.81639636097433 2.3769 0.9693 2065774 ICCB6_000207 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J10 compound treatment 0.227 0.215 0.18 -0.31 -0.441 -0.24 0.148 0.141086523335081 0.13821294626773 0.0454 0.1354 2065775 ICCB6_000208 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J11 compound treatment 0.426 0.414 0.35 -0.061 -0.192 -0.11 3.286 3.27908652333508 1.55435418779485 1.0407 0.6513 2065776 ICCB6_000209 Cc1ccc(SC2(CC(=O)N(Cc3ccccc3)C2c4ccccc4I)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J12 compound treatment -1.596 -1.61 -1.37 1.967 1.84 0.7 1.667 1.66008652333508 1.23517474436917 0.3214 0.1627 2065777 ICCB6_000210 OCCOc1cccc(c1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J13 compound treatment 1.222 1.21 0.94 0.789 0.658 0.36 2.786 2.77908652333508 1.48197613637823 1.6057 0.8971 1952295 ICCB6_000211 COC(=O)c1nc(oc1CC(=O)CCl)C(NC(=O)NC(=O)OC(C)(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J14 compound treatment 2.39 2.38 1.23 1.769 1.64 0.66 2.6 2.59308652333508 1.45054704512574 1.9303 0.9585 2065778 ICCB6_000212 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J15 compound treatment 4.741 4.73 1.48 4.275 4.14 0.91 2.63 2.62308652333508 1.45580961298831 2.2219 0.9795 1952690 ICCB6_000213 COC(=O)CC(C(=O)OC)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J16 compound treatment 2.815 2.8 1.3 3.229 3.1 0.84 -0.576 -0.582913476664919 -0.571040997570542 0.9026 0.5485 2065779 ICCB6_000214 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC(C(=O)OC)C(=O)OC)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J17 compound treatment 1.733 1.72 1.09 5.722 5.59 0.98 3.222 3.21508652333508 1.54593738488101 2.0861 0.9797 1952825 ICCB6_000215 CCCC(C)(O)C#Cc1cc(cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)c1OC(=O)C)c2cc(F)cc(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J18 compound treatment 2.364 2.35 1.22 1.97 1.84 0.7 1.964 1.95708652333508 1.31691929205918 1.8698 0.9694 2065780 ICCB6_000216 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J19 compound treatment 2.097 2.09 1.17 7.276 7.15 1.02 0.195 0.188086523335081 0.184255674666071 1.3751 0.8767 1952605 ICCB6_000217 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J20 compound treatment 0.925 0.913 0.78 0.557 0.426 0.24 3.857 3.85008652333508 1.62073821965322 1.5225 0.8391 2065781 ICCB6_000218 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J21 compound treatment -0.054 -0.0659 -0.06 0.412 0.281 0.16 -0.481 -0.487913476664919 -0.477975908254747 -0.2188 -0.4326 3005760 ICCB6_000219 CCOP(=O)(O)OCC.Cc1cc(=O)oc2ccc(Cl)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J22 compound treatment 0.109 0.0971 0.08 0.698 0.567 0.31 -1.194 -1.20091347666492 -1.17645389438277 -0.4503 -0.369 2065782 ICCB6_000220 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCNC(=O)N)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J23 mock treatment 0.526 0.514 0.44 -0.553 -0.684 -0.38 0.444 0.437086523335081 0.428184171925367 0.2828 0.3925 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 J24 mock treatment -1.275 -1.29 -1.1 0.82 0.689 0.38 0.514 0.507086523335081 0.496758448263321 -0.1286 -0.1016 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K01 compound treatment -0.143 -0.155 -0.13 0.514 0.383 0.21 0.615 0.608086523335081 0.595701332693798 0.3897 0.6034 2065783 ICCB6_000221 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C)c5ccccc52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K02 compound treatment 0.289 0.277 0.24 3.902 3.77 0.89 2.143 2.13608652333508 1.35941409372039 1.4342 0.8741 2065784 ICCB6_000222 CC(Oc1ccccc1Br)[C@H](N(C)C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K03 compound treatment 2.917 2.91 1.31 2.533 2.4 0.77 2.75 2.74308652333508 1.47610943275426 2.0537 0.9693 2065785 ICCB6_000223 COC(=O)C(C(c1ccc(OC)cc1)[Si](C)(C)c2ccccc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K04 compound treatment 3.241 3.23 1.35 3.114 2.98 0.83 2.72 2.71308652333508 1.47114360705451 2.1073 0.9748 2065786 ICCB6_000224 C[C@H](C(Oc1ccccc1[N+](=O)[O-])c2ccccc2)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K05 compound treatment 3.679 3.67 1.4 2.967 2.84 0.82 2.346 2.33908652333508 1.40264048187412 2.0871 0.9749 2065787 ICCB6_000225 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K06 compound treatment 3.654 3.64 1.39 3.457 3.33 0.86 2.091 2.08408652333508 1.34752533157404 2.0774 0.9801 2065788 ICCB6_000226 COc1cc(/C=C/C=O)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K07 compound treatment 0.618 0.606 0.52 0.714 0.583 0.32 -0.645 -0.651913476664919 -0.638635641389383 0.1166 0.132 2065789 ICCB6_000227 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)CCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K08 compound treatment 4.393 4.38 1.46 0.581 0.45 0.25 5.56 5.55308652333508 1.75731416247517 1.9997 0.8707 2065790 ICCB6_000228 COc1cc(/C=C/CN[C@H](C)[C@@H](O)c2ccccc2)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K09 compound treatment 3.231 3.22 1.35 3.355 3.22 0.85 2.8 2.79308652333508 1.4842309847658 2.1257 0.9761 2065791 ICCB6_000229 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](CC(C)C)N1C(=O)Cc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K10 compound treatment 3.483 3.47 1.38 4.135 4.0 0.9 2.926 2.91908652333508 1.50388160161133 2.1836 0.9795 2065792 ICCB6_000230 CC(C)[Si](OCC1CCC=CC1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K11 compound treatment 2.625 2.61 1.27 1.828 1.7 0.67 3.444 3.43708652333508 1.57421694485097 2.0297 0.9527 1034979 ICCB6_000231 c1c(cn2ccccc12)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K12 compound treatment 2.818 2.81 1.3 3.857 3.73 0.88 6.146 6.13908652333508 1.79111373673889 2.2931 0.963 2065793 ICCB6_000232 CC1(C)COC(=O)C1OC(=O)C2CC3CCC2C=C3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K13 compound treatment -0.323 -0.335 -0.29 -0.429 -0.56 -0.31 0.094 0.0870865233350813 0.0853127902355941 -0.2947 -0.6852 1952379 ICCB6_000233 CC(C)[Si](OCc1ccc(C=O)o1)(C(C)C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K14 compound treatment 1.214 1.2 0.93 2.9 2.77 0.81 3.9 3.89308652333508 1.6251860170209 1.9443 0.9525 2065794 ICCB6_000234 OCC1CC2CCC1C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K15 compound treatment -0.226 -0.238 -0.2 -0.156 -0.287 -0.16 -0.222 -0.228913476664919 -0.224251085804315 -0.3384 -0.9903 1952707 ICCB6_000235 CCCCSc1cc(=O)oc2cc(OC)ccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K16 compound treatment 0.263 0.251 0.21 1.436 1.31 0.6 3.24 3.23308652333508 1.54832721820367 1.3627 0.8144 2065795 ICCB6_000236 Ic1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K17 compound treatment 4.276 4.26 1.45 3.286 3.16 0.84 3.111 3.10408652333508 1.53079345761661 2.2072 0.9723 1952828 ICCB6_000237 CCc1cc(OC)c(O)c(C#CC(O)c2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K18 compound treatment -0.488 -0.5 -0.43 7.813 7.68 1.04 0.13 0.123086523335081 0.120579560923685 0.4209 0.3735 2065796 ICCB6_000238 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3cccnc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K19 compound treatment 1.424 1.41 1.0 2.795 2.66 0.8 2.077 2.07008652333508 1.34426292808373 1.8178 0.9779 1952608 ICCB6_000239 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K20 compound treatment 7.154 7.14 1.6 4.794 4.66 0.94 5.0 4.99308652333508 1.71982097384095 2.4601 0.9717 2065797 ICCB6_000240 C=CCOC(=O)[C@H]1[C@H]2N([C@@H](c3ccco3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K21 compound treatment 5.032 5.02 1.5 3.378 3.25 0.85 4.0 3.99308652333508 1.63527126832161 2.3024 0.9684 3005761 ICCB6_000241 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K22 compound treatment 0.5 0.488 0.42 0.615 0.484 0.27 0.2 0.193086523335081 0.18915383726164 0.5047 0.951 2065798 ICCB6_000242 Ic1ccc2NC(=O)/C(=C/C#N)/c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K23 mock treatment -0.143 -0.155 -0.13 0.531 0.4 0.22 0.45 0.443086523335081 0.434061967040049 0.3018 0.5979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 K24 mock treatment 0.262 0.25 0.21 0.773 0.642 0.35 0.651 0.644086523335081 0.630968103381889 0.6927 0.9176 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L01 compound treatment 5.065 5.05 1.5 7.951 7.82 1.04 0.406 0.399086523335081 0.390958136199049 1.6938 0.9062 2065799 ICCB6_000243 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccccc52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L02 compound treatment 4.219 4.21 1.44 5.71 5.58 0.97 4.29 4.28308652333508 1.66263166262498 2.3564 0.9785 2065800 ICCB6_000244 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#Cc6ccccc6F)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L03 compound treatment 4.278 4.27 1.45 5.447 5.32 0.96 3.638 3.63108652333508 1.59697266987429 2.3154 0.9802 2065801 ICCB6_000245 COC(=O)C(C(c1ccco1)[Si](C)(C)c2ccccc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L04 compound treatment 1.278 1.27 0.96 2.105 1.97 0.72 1.829 1.82208652333508 1.28168488474538 1.7057 0.9735 2065802 ICCB6_000246 CCCCC[C@H](O)C#Cc1ccc2NC(=O)[C@@]3([C@H](C4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N(C)OC)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L05 compound treatment 4.741 4.73 1.48 5.353 5.22 0.96 7.0 6.99308652333508 1.83275248821803 2.469 0.9699 2065803 ICCB6_000247 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L06 compound treatment 0.481 0.469 0.4 4.333 4.2 0.91 2.452 2.44508652333508 1.42339714890142 1.5806 0.9094 2065804 ICCB6_000248 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)[C@H](C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L07 compound treatment 1.969 1.96 1.15 4.73 4.6 0.93 1.676 1.66908652333508 1.23789209975395 1.9163 0.9934 2065805 ICCB6_000249 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L08 compound treatment -0.6 -0.612 -0.52 -0.638 -0.769 -0.42 0.7 0.693086523335081 0.678970096818457 -0.1554 -0.1624 2065806 ICCB6_000250 OCCOc1ccc(cc1)C2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L09 compound treatment 0.333 0.321 0.27 0.475 0.344 0.19 3.588 3.58108652333508 1.59126926845248 1.1871 0.7301 2065807 ICCB6_000251 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L10 compound treatment 0.07 0.0581 0.05 5.5 5.37 0.97 0.119 0.112086523335081 0.109803603213435 0.6503 0.6674 2065808 ICCB6_000252 CON(C)C(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(I)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L11 compound treatment 8.528 8.52 1.65 10.305 10.2 1.08 9.692 9.68508652333508 1.92640787644192 2.6898 0.9754 2065809 ICCB6_000253 COC(=O)Cc1cn[nH]c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L12 compound treatment 8.481 8.47 1.65 6.927 6.8 1.01 6.778 6.77108652333508 1.82267099651763 2.5893 0.974 2065810 ICCB6_000254 CCOC(=O)[C@H]1[C@H]2N(C(c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(Br)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L13 compound treatment 0.474 0.462 0.4 5.605 5.47 0.97 6.471 6.46408652333508 1.80790441917263 1.8325 0.8769 1952411 ICCB6_000255 CC(C)[Si](OCc1ccc(o1)[C@@H](O)[C@H](C)C(=O)N2[C@@H](C)[C@H](OC2=O)c3ccccc3)(C(C)C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L14 compound treatment 3.057 3.05 1.33 4.564 4.43 0.93 3.344 3.33708652333508 1.56179307490067 2.2023 0.9793 2065811 ICCB6_000256 OCCOc1ccc(cc1)C2N3[C@H]([C@H](C(=O)OCC=C)[C@@]24C(=O)Nc5ccc(Br)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L15 compound treatment 5.029 5.02 1.5 5.317 5.19 0.96 7.514 7.50708652333508 1.85439101951405 2.4916 0.9688 1952793 ICCB6_000257 FC(F)(F)c1ccc(cc1)C(=O)Oc2ccccc2C#Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L16 compound treatment 1.108 1.1 0.89 2.683 2.55 0.79 1.419 1.41208652333508 1.15311986508485 1.6353 0.987 2065812 ICCB6_000258 CON(C)C(=O)[C@H]1C2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L17 compound treatment 4.767 4.76 1.48 5.543 5.41 0.97 6.333 6.32608652333508 1.80092853233103 2.456 0.972 1952829 ICCB6_000259 O=C(/C(=C\c1ccccc1)/c2cccc(c2)S(=O)=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L18 compound treatment 0.548 0.536 0.46 0.023 -0.108 -0.06 4.059 4.05208652333508 1.64105836771073 1.1777 0.6908 2065813 ICCB6_000260 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)OCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L19 compound treatment 3.677 3.67 1.4 3.595 3.46 0.87 -0.441 -0.447913476664919 -0.438790607490201 1.0532 0.6192 1952582 ICCB6_000261 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]2C[C@H](C[C@@]3(CCC[C@H](COC(=O)NCCOC)O3)O2)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L20 compound treatment 0.723 0.711 0.61 0.058 -0.0728 -0.04 1.304 1.29708652333508 1.10964331658525 0.9685 0.765 2065814 ICCB6_000262 CON(C)C(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(Br)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L21 compound treatment 2.762 2.75 1.29 1.692 1.56 0.65 6.595 6.58808652333508 1.81398972859086 2.1658 0.9345 1952748 ICCB6_000263 O=Cc1cccc(c1)c2cc(=O)oc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L22 compound treatment -0.382 -0.394 -0.34 1.064 0.933 0.5 -2.372 -2.37891347666492 -2.33046100189863 -1.2511 -0.5197 2065815 ICCB6_000264 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L23 mock treatment 0.333 0.321 0.27 0.576 0.445 0.25 1.02 1.01308652333508 0.983019266858806 0.8681 0.8269 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 L24 mock treatment 0.643 0.631 0.54 0.725 0.594 0.33 -0.17 -0.176913476664919 -0.173310194810406 0.4011 0.6123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M01 compound treatment 0.074 0.0621 0.05 0.563 0.432 0.24 0.0 -0.00691347666491874 -0.00677266656108768 0.1647 0.6727 2065816 ICCB6_000265 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccccc3)c4ccccc4)C(=O)N(C(=O)C)c5ccc(Cl)cc52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M02 compound treatment 1.434 1.42 1.01 3.158 3.03 0.83 1.577 1.57008652333508 1.20705692600251 1.7597 0.9889 2065817 ICCB6_000266 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M03 compound treatment 0.143 0.131 0.11 0.067 -0.0638 -0.04 -0.281 -0.287913476664919 -0.282049404432019 -0.1185 -0.3877 2065818 ICCB6_000267 COc1ccc(cc1)C(CC(=O)c2ccccc2)[Si](C)(C)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M04 compound treatment 2.195 2.18 1.19 -0.024 -0.155 -0.09 -1.538 -1.54491347666492 -1.51344748095786 -0.2339 -0.1212 2065819 ICCB6_000268 OCc1ccc(o1)[C@@H]2N3[C@H]([C@H](C#N)[C@@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M05 compound treatment 1.158 1.15 0.91 2.917 2.79 0.81 1.923 1.91608652333508 1.30652883878188 1.7489 0.9783 2065820 ICCB6_000269 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M06 compound treatment 4.621 4.61 1.47 1.0 0.869 0.48 0.038 0.0310865233350813 0.0304533691652305 1.1461 0.739 2065821 ICCB6_000270 COC(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M07 compound treatment 2.485 2.47 1.25 3.744 3.61 0.88 3.2 3.19308652333508 1.54299198691207 2.1164 0.9761 2065822 ICCB6_000271 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M08 compound treatment 0.741 0.729 0.62 3.0 2.87 0.82 1.25 1.24308652333508 1.08783070193858 1.461 0.9755 2065823 ICCB6_000272 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCC4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M09 compound treatment 0.423 0.411 0.35 -0.214 -0.345 -0.19 0.286 0.279086523335081 0.273402233905412 0.2508 0.5177 2065824 ICCB6_000273 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](Cc4ccccc4)N1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M10 compound treatment 5.233 5.22 1.51 3.514 3.38 0.86 1.913 1.90608652333508 1.30395464127622 2.1242 0.9763 2065825 ICCB6_000274 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCc4ccccc4)[C@]25C(=O)Nc6ccc(I)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M11 compound treatment 3.25 3.24 1.35 1.974 1.84 0.7 2.333 2.32608652333508 1.40001378162714 1.9907 0.9633 2065826 ICCB6_000275 CC(C(=O)O)c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M12 compound treatment 2.641 2.63 1.27 2.656 2.53 0.79 4.043 4.03608652333508 1.6395006354512 2.1332 0.962 2065827 ICCB6_000276 OCCNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(I)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M13 compound treatment 1.406 1.39 1.0 0.48 0.349 0.19 0.28 0.273086523335081 0.26752443879073 0.8425 0.801 1952416 ICCB6_000277 Clc1c(Cl)c(Cl)c(OCc2ccccc2)c(Cl)c1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M14 compound treatment 2.444 2.43 1.24 1.625 1.49 0.64 0.391 0.384086523335081 0.376263648412344 1.2999 0.9011 2065828 ICCB6_000278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M15 compound treatment 0.2 0.188 0.16 1.308 1.18 0.57 0.524 0.517086523335081 0.506554773454458 0.7128 0.917 1952795 ICCB6_000279 COC(=O)/C=C/c1cc(OC)cc(C#Cc2ccc(Oc3ccccc3)c(OC)c2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M16 compound treatment 0.744 0.732 0.63 4.515 4.38 0.92 2.036 2.02908652333508 1.33455341615902 1.6648 0.9572 2065829 ICCB6_000280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)C(C(OC3=O)c5ccccc5)c6ccccc6)C(=O)N(C)OC)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M17 compound treatment 2.633 2.62 1.27 3.143 3.01 0.83 0.607 0.600086523335081 0.587864272540889 1.5522 0.954 1952832 ICCB6_000281 CCc1cc(OC)c(O)c(C#CC(C)(O)C=C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M18 compound treatment 1.028 1.02 0.86 -0.231 -0.362 -0.2 2.042 2.03508652333508 1.33598900751452 1.1509 0.7193 3176523 ICCB6_000282 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCC(C)C)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M19 compound treatment 0.453 0.441 0.38 2.133 2.0 0.72 1.969 1.96208652333508 1.31816873224729 1.3951 0.9006 1952627 ICCB6_000283 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M20 compound treatment 1.226 1.21 0.94 8.133 8.0 1.04 4.188 4.18108652333508 1.65331160360037 2.0977 0.9677 3056713 ICCB6_000284 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@@H](C(C)C)C(=O)OC)c5ccc(C#CC6(O)CCCCCC6)cc54)C(C(OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M21 compound treatment 2.857 2.85 1.3 3.024 2.89 0.82 1.487 1.48008652333508 1.17709739187735 1.905 0.9833 1107217 ICCB6_000285 Cc1cccnc1I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M22 compound treatment 0.861 0.849 0.73 0.521 0.39 0.22 0.31 0.303086523335081 0.296913414364139 0.7151 0.879 3176524 ICCB6_000286 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)N[C@H](C)c5ccccc5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M23 mock treatment 0.533 0.521 0.45 0.213 0.0822 0.05 0.19 0.183086523335081 0.179357512070503 0.387 0.8022 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 M24 mock treatment -0.299 -0.311 -0.27 0.146 0.0152 0.01 0.333 0.326086523335081 0.319444962303753 0.0358 0.0861 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N01 compound treatment 1.368 1.36 0.99 3.459 3.33 0.86 2.37 2.36308652333508 1.40744216409584 1.877 0.9773 2065830 ICCB6_000287 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3ccc(Cl)cc3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N02 compound treatment 0.525 0.513 0.44 1.889 1.76 0.68 2.538 2.53108652333508 1.43941978995835 1.4792 0.8949 2065831 ICCB6_000288 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCN(C)Cc6ccccc6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N03 compound treatment -0.323 -0.335 -0.29 -0.2 -0.331 -0.18 2.714 2.70708652333508 1.47014189841058 0.5779 0.383 2065832 ICCB6_000289 C[Si](C)(F)C(CC(=O)c1ccccc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N04 compound treatment 0.171 0.159 0.14 0.472 0.341 0.19 1.5 1.49308652333508 1.1815459683883 0.8696 0.7221 2065833 ICCB6_000290 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N(C)OC)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N05 compound treatment 5.815 5.8 1.55 7.794 7.66 1.04 5.37 5.36308652333508 1.74522649034701 2.498 0.9792 2065834 ICCB6_000291 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N06 compound treatment -0.024 -0.0359 -0.03 3.688 3.56 0.87 -0.913 -0.919913476664919 -0.901177156511837 -0.0336 -0.0268 2065835 ICCB6_000292 CC1(C)N[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC1CCC4=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N07 compound treatment 3.25 3.24 1.35 6.129 6.0 0.99 5.406 5.39908652333508 1.74756377601598 2.36 0.9751 2065836 ICCB6_000293 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)[C@H](C(C)C)N1C(=O)Cc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N08 compound treatment 0.231 0.219 0.19 0.566 0.435 0.24 0.25 0.243086523335081 0.238135463217321 0.3845 0.994 2065837 ICCB6_000294 CN1[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N09 compound treatment 0.7 0.688 0.59 -0.209 -0.34 -0.19 6.69 6.68308652333508 1.81853978609766 1.2812 0.6671 2065838 ICCB6_000295 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N10 compound treatment -0.077 -0.0889 -0.08 2.073 1.94 0.71 2.875 2.86808652333508 1.49606418328817 1.2312 0.7422 2065839 ICCB6_000296 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CC3CCC2(C)C3(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N11 compound treatment 0.184 0.172 0.15 0.824 0.693 0.38 2.37 2.36308652333508 1.40744216409584 1.1187 0.7631 2065840 ICCB6_000297 CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N12 compound treatment 2.689 2.68 1.28 2.246 2.12 0.74 1.778 1.77108652333508 1.26757218256177 1.8944 0.9743 2065841 ICCB6_000298 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCC6CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N13 compound treatment 1.656 1.64 1.07 3.033 2.9 0.82 1.0 0.993086523335081 0.972859852552548 1.6553 0.9943 1952445 ICCB6_000299 Clc1ccc2oc(nc2c1)c3ccc(NC(=O)c4ccc(CNC(=O)OCc5ccccc5)cc4)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N14 compound treatment -0.273 -0.285 -0.24 2.857 2.73 0.81 1.115 1.10808652333508 1.02885073278329 0.9186 0.691 2065842 ICCB6_000300 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N15 compound treatment 0.405 0.393 0.34 -0.243 -0.374 -0.21 -0.167 -0.173913476664919 -0.170371297253065 -0.0236 -0.0548 1952801 ICCB6_000301 Oc1ccccc1C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N16 compound treatment 1.271 1.26 0.95 1.474 1.34 0.61 -1.208 -1.21491347666492 -1.19016874965036 0.2129 0.1298 2065843 ICCB6_000302 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N17 compound treatment 0.742 0.73 0.62 0.281 0.15 0.08 0.231 0.224086523335081 0.219522445354162 0.5351 0.8023 1952836 ICCB6_000303 CC(=O)c1ccc2oc(cc2c1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N18 compound treatment 1.0 0.988 0.84 0.647 0.516 0.29 -0.444 -0.450913476664919 -0.441729505047542 0.3975 0.3994 2065844 ICCB6_000304 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N19 compound treatment 1.059 1.05 0.87 1.65 1.52 0.64 -0.207 -0.213913476664919 -0.20955659801761 0.7521 0.6827 1952631 ICCB6_000305 CCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N20 compound treatment 3.893 3.88 1.42 1.0 0.869 0.48 4.226 4.21908652333508 1.6568206838957 2.0515 0.9192 2065845 ICCB6_000306 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N21 compound treatment -0.5 -0.512 -0.44 0.467 0.336 0.19 0.143 0.136086523335081 0.133314783672162 -0.0685 -0.1386 3005761 ICCB6_000307 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N22 compound treatment 0.857 0.845 0.72 0.8 0.669 0.37 0.903 0.896086523335081 0.877835498198526 1.1376 0.9514 2065846 ICCB6_000308 CN(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)Cc8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N23 mock treatment 0.563 0.551 0.47 -0.5 -0.631 -0.35 0.517 0.510086523335081 0.499697345820662 0.3593 0.4665 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 N24 mock treatment 0.063 0.0511 0.04 0.614 0.483 0.27 0.31 0.303086523335081 0.296913414364139 0.3508 0.8733 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O01 compound treatment 0.533 0.521 0.45 -1.077 -1.21 -0.67 0.519 0.512086523335081 0.501656610858889 0.1615 0.1707 2065847 ICCB6_000309 CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2([C@H](N1c3cccc(F)c3)c4ccccc4)C(=O)N(Cc5ccccc5)c6ccccc62 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O02 compound treatment 0.488 0.476 0.41 0.886 0.755 0.42 3.0 2.99308652333508 1.51491025937478 1.3506 0.8321 3176588 ICCB6_000310 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)NCc5ccc(Cl)c(Cl)c5)c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O03 compound treatment 0.824 0.812 0.69 0.073 -0.0578 -0.03 0.829 0.822086523335081 0.805342691784117 0.8475 0.7966 2065848 ICCB6_000311 Cc1ccc(cc1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O04 compound treatment 0.135 0.123 0.11 3.147 3.02 0.83 1.179 1.17208652333508 1.05764777828765 1.1519 0.8533 3176589 ICCB6_000312 CON(C)C(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)N(C(=O)OCc5ccc(cc5)[N+](=O)[O-])c6ccc(C#CC7(O)CCCCCC7)cc64)C(C(OC2=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O05 compound treatment 1.182 1.17 0.92 1.077 0.946 0.5 0.71 0.703086523335081 0.688766422009594 1.2202 0.972 2065849 ICCB6_000313 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O06 compound treatment -0.967 -0.979 -0.84 1.906 1.78 0.69 -0.067 -0.0739134766649187 -0.0724080453417013 -0.1286 -0.1185 2065850 ICCB6_000314 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(Br)cc4)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O07 compound treatment 2.469 2.46 1.24 -0.439 -0.57 -0.31 2.333 2.32608652333508 1.40001378162714 1.344 0.708 2065851 ICCB6_000315 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O08 compound treatment 3.793 3.78 1.41 0.27 0.139 0.08 1.161 1.15408652333508 1.04970705031375 1.4628 0.8325 2065852 ICCB6_000316 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(cc4)[N+](=O)[O-])cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O09 compound treatment 0.655 0.643 0.55 0.484 0.353 0.2 0.963 0.956086523335081 0.936613449345344 0.9709 0.8799 2065853 ICCB6_000317 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccc(OC)c(OC)c3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O10 compound treatment 5.563 5.55 1.53 6.811 6.68 1.01 2.032 2.02508652333508 1.33359351816071 2.2382 0.9864 2065854 ICCB6_000318 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O11 compound treatment -0.293 -0.305 -0.26 -0.585 -0.716 -0.4 -0.295 -0.301913476664919 -0.29576425969961 -0.5497 -0.9842 2065855 ICCB6_000319 CCOC(=O)CC(C(=O)OCC)c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O12 compound treatment 5.707 5.7 1.54 4.698 4.57 0.93 3.333 3.32608652333508 1.5603957158829 2.3283 0.9773 2065856 ICCB6_000320 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O13 compound treatment 0.586 0.574 0.49 1.182 1.05 0.53 1.308 1.30108652333508 1.11122188986662 1.2335 0.9294 1952450 ICCB6_000321 CCOC(=O)C(O)C(O)c1ccc(CO[Si](C(C)C)(C(C)C)c2ccccc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O14 compound treatment 2.971 2.96 1.32 1.0 0.869 0.48 -1.407 -1.41391347666492 -1.38511562095397 0.2376 0.1206 2065857 ICCB6_000322 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O15 compound treatment 1.382 1.37 0.99 0.327 0.196 0.11 -0.053 -0.0599134766649187 -0.0586931900741104 0.6009 0.6017 1952761 ICCB6_000323 COc1ccc(cc1)C(=C2C(=O)Oc3ccccc23)c4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O16 compound treatment 2.375 2.36 1.23 -0.613 -0.744 -0.41 0.114 0.107086523335081 0.104905440617867 0.5315 0.4095 2065858 ICCB6_000324 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O17 compound treatment 0.321 0.309 0.26 -0.057 -0.188 -0.1 -0.222 -0.228913476664919 -0.224251085804315 -0.0368 -0.1017 1952837 ICCB6_000325 COCCNC(=O)c1ccc(c(C#CC(C)(O)CC(C)C)c1O)c2cc(F)cc(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O18 compound treatment 3.034 3.02 1.32 6.25 6.12 0.99 4.148 4.14108652333508 1.64956927256114 2.2906 0.9801 2065859 ICCB6_000326 CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H](OC(=O)/C=C/C=C/C)[C@H]1OC(=O)/C=C/C=C/C)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O19 compound treatment 0.6 0.588 0.5 0.516 0.385 0.21 -0.065 -0.0719134766649187 -0.070448780303474 0.3726 0.6766 1952633 ICCB6_000327 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O20 compound treatment 1.407 1.4 1.0 4.871 4.74 0.94 2.31 2.30308652333508 1.39532138552778 1.9253 0.9839 2065860 ICCB6_000328 CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COC(c2ccccc2)(c3ccccc3)c4ccccc4)O[C@H](CC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=[N+]=[N-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O21 compound treatment 2.182 2.17 1.19 1.698 1.57 0.65 3.033 3.02608652333508 1.51971292272714 1.9409 0.9525 1952755 ICCB6_000329 C=C(c1ccccc1)c2cc(=O)oc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O22 compound treatment 0.972 0.96 0.82 0.396 0.265 0.15 0.107 0.100086523335081 0.0980480129840714 0.6152 0.7327 2065861 ICCB6_000330 C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](CC=C)C(C)(C)C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O23 mock treatment 0.385 0.373 0.32 -0.324 -0.455 -0.25 0.0 -0.00691347666491874 -0.00677266656108768 0.0352 0.0866 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 O24 mock treatment -0.587 -0.599 -0.51 1.0 0.869 0.48 0.556 0.549086523335081 0.537903014066094 0.2922 0.3304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P01 compound treatment 4.314 4.3 1.45 5.821 5.69 0.98 5.059 5.05208652333508 1.72405010172952 2.3985 0.9762 2065862 ICCB6_000331 CC1(C)OCC2=C(CC(CCc3ccccc3)OC2CCc4ccccc4)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P02 compound treatment 5.3 5.29 1.52 -0.194 -0.325 -0.18 5.484 5.47708652333508 1.7525517061676 1.7846 0.7674 2065863 ICCB6_000332 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(I)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P03 compound treatment 8.545 8.53 1.65 5.821 5.69 0.98 1.848 1.84108652333508 1.286825749947 2.2609 0.9786 2065864 ICCB6_000333 C1CCC(CC1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P04 compound treatment 3.971 3.96 1.42 3.982 3.85 0.89 3.297 3.29008652333508 1.55577858180074 2.2353 0.9762 2065865 ICCB6_000334 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P05 compound treatment 3.633 3.62 1.39 5.521 5.39 0.97 5.614 5.60708652333508 1.760641199261 2.3786 0.9733 2065866 ICCB6_000335 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P06 compound treatment 3.971 3.96 1.42 3.93 3.8 0.89 6.0 5.99308652333508 1.7831432814587 2.3647 0.9657 2065867 ICCB6_000336 CCCCOc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P07 compound treatment 1.914 1.9 1.14 1.744 1.61 0.66 4.457 4.45008652333508 1.67723640235302 2.0044 0.941 2065868 ICCB6_000337 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P08 compound treatment 0.341 0.329 0.28 -0.226 -0.357 -0.2 3.268 3.26108652333508 1.55200942973769 0.9447 0.5943 2065869 ICCB6_000338 C[C@H](Cc1ccccc1)N(C)CC#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P09 compound treatment 4.949 4.94 1.5 3.073 2.94 0.83 3.611 3.60408652333508 1.59390628602594 2.261 0.9674 2065870 ICCB6_000339 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P10 compound treatment -0.156 -0.168 -0.14 8.767 8.64 1.06 0.259 0.252086523335081 0.246952155889344 0.6695 0.6119 2065871 ICCB6_000340 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P11 compound treatment 6.476 6.46 1.58 3.492 3.36 0.86 5.902 5.89508652333508 1.77763323714873 2.4331 0.9628 2065872 ICCB6_000341 CCOC(=O)/C(=C/1\NSc2ccccc12)/C#N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P12 compound treatment 5.741 5.73 1.54 0.521 0.39 0.22 5.463 5.45608652333508 1.75121892075206 2.0259 0.8645 2065873 ICCB6_000342 CCOC(OCC)C#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P13 compound treatment 0.719 0.707 0.6 1.024 0.893 0.49 -0.48 -0.486913476664919 -0.476996275735633 0.3554 0.3899 2065874 ICCB6_000343 COC(=O)C(C(=O)OC)c1ccc(cc1I)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P14 compound treatment 4.743 4.73 1.48 3.5 3.37 0.86 3.704 3.69708652333508 1.60433838903197 2.279 0.9707 2065875 ICCB6_000344 Brc1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P15 compound treatment 0.2 0.188 0.16 0.147 0.0162 0.01 0.968 0.961086523335081 0.941511611940912 0.6416 0.6717 1952804 ICCB6_000345 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCCCC2)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P16 compound treatment -0.075 -0.0869 -0.07 -0.833 -0.964 -0.53 1.647 1.64008652333508 1.22907626719925 0.3592 0.2677 2065876 ICCB6_000346 CCOC(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P17 compound treatment 0.063 0.0511 0.04 0.163 0.0322 0.02 -1.179 -1.18591347666492 -1.16175940659606 -0.6352 -0.5463 1952838 ICCB6_000347 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCC3C2CC4Cc5cc(O)ccc5C43)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P18 compound treatment -0.556 -0.568 -0.49 5.886 5.76 0.98 3.414 3.40708652333508 1.57054172888121 1.1929 0.6231 2065877 ICCB6_000348 O=C(/C=C\1/C(=O)Nc2ccccc12)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P19 compound treatment -0.408 -0.42 -0.36 0.111 -0.0198 -0.01 3.286 3.27908652333508 1.55435418779485 0.6838 0.4286 1952634 ICCB6_000349 COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@H](C[C@@]2(CCC[C@H](COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P20 compound treatment 0.829 0.817 0.7 3.089 2.96 0.83 3.211 3.20408652333508 1.54446807519976 1.7727 0.9398 2065878 ICCB6_000350 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P21 compound treatment 0.414 0.402 0.34 0.0 -0.131 -0.07 0.0 -0.00691347666491874 -0.00677266656108768 0.1529 0.435 1952770 ICCB6_000351 O=C/1Oc2ccccc2C\C1=C(/c3ccccc3)\c4ccc5ccccc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P22 compound treatment 0.844 0.832 0.71 0.65 0.519 0.29 0.8 0.793086523335081 0.776933348729821 1.025 0.9388 2065879 ICCB6_000352 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P23 mock treatment -0.273 -0.285 -0.24 0.054 -0.0768 -0.04 0.351 0.344086523335081 0.337078347647798 0.0295 0.0705 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.1463 P24 mock treatment 0.72 0.708 0.61 -1.213 -1.34 -0.74 -2.0 -2.00691347666492 -1.96603770478836 -1.2143 -0.5552 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A01 mock treatment 0.5 0.488 0.42 0.414 0.283 0.16 0.238 0.231086523335081 0.226379872987958 0.462 0.9242 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A02 mock treatment 0.455 0.443 0.38 1.0 0.869 0.48 0.364 0.357086523335081 0.349813570396276 0.6981 0.9905 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A03 compound treatment 0.188 0.176 0.15 2.793 2.66 0.8 -0.391 -0.397913476664919 -0.389808981534519 0.3235 0.3586 3000673 BCB01_000001 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A04 compound treatment -0.844 -0.856 -0.73 1.286 1.16 0.56 1.667 1.66008652333508 1.23517474436917 0.6149 0.3988 3000674 BCB01_000002 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A05 compound treatment 1.424 1.41 1.0 4.667 4.54 0.93 3.7 3.69308652333508 1.60389713632265 2.0432 0.9689 3000675 BCB01_000003 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A06 compound treatment 1.3 1.29 0.96 1.969 1.84 0.7 1.583 1.57608652333508 1.20898670208746 1.6565 0.9769 3000676 BCB01_000004 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A07 compound treatment -0.4 -0.412 -0.35 0.833 0.702 0.39 -0.286 -0.292913476664919 -0.286947567027588 -0.145 -0.2426 3093034 BCB01_000005 COc1cc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A08 compound treatment 2.625 2.61 1.27 2.558 2.43 0.77 1.371 1.36408652333508 1.13544137704264 1.8345 0.9812 3000677 BCB01_000006 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A09 compound treatment 1.535 1.52 1.04 5.061 4.93 0.95 -0.778 -0.784913476664919 -0.768926766431496 0.7033 0.4387 3093035 BCB01_000007 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A10 compound treatment 6.731 6.72 1.59 2.371 2.24 0.75 5.455 5.44808652333508 1.75070924560683 2.362 0.9522 3000678 BCB01_000008 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A11 compound treatment 3.5 3.49 1.38 2.405 2.27 0.76 2.548 2.54108652333508 1.44123791760067 2.0645 0.968 3093104 BCB01_000009 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A12 compound treatment 1.342 1.33 0.98 5.94 5.81 0.98 4.429 4.42208652333508 1.67484205594308 2.0991 0.9654 3093105 BCB01_000010 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A13 compound treatment -0.227 -0.239 -0.2 -0.345 -0.476 -0.26 -0.333 -0.339913476664919 -0.332990295425929 -0.462 -0.9811 3000679 BCB01_000011 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A14 compound treatment 0.733 0.721 0.62 2.28 2.15 0.74 0.125 0.118086523335081 0.115681398328117 0.8506 0.8761 3093106 BCB01_000012 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A15 compound treatment 1.588 1.58 1.05 1.567 1.44 0.63 -0.043 -0.0499134766649187 -0.048896864882974 0.9409 0.7675 3093107 BCB01_000013 CCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A16 compound treatment 0.714 0.702 0.6 7.0 6.87 1.02 1.308 1.30108652333508 1.11122188986662 1.5745 0.9715 3000680 BCB01_000014 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A17 compound treatment -0.182 -0.194 -0.17 -0.433 -0.564 -0.31 2.85 2.84308652333508 1.49216519108112 0.5859 0.3821 3093108 BCB01_000015 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A18 compound treatment 2.958 2.95 1.31 3.862 3.73 0.89 2.409 2.40208652333508 1.41511595364634 2.0871 0.9823 3093109 BCB01_000016 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A19 compound treatment 0.464 0.452 0.39 -0.483 -0.614 -0.34 1.192 1.18508652333508 1.06330825831289 0.6413 0.5429 3000681 BCB01_000017 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A20 compound treatment 1.333 1.32 0.97 0.514 0.383 0.21 1.043 1.03608652333508 0.994475471957123 1.2592 0.894 3093110 BCB01_000018 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A21 compound treatment 3.97 3.96 1.42 -1.091 -1.22 -0.68 1.032 1.02508652333508 0.989026266111985 1.0027 0.5392 3000682 BCB01_000019 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A22 compound treatment 1.475 1.46 1.02 -0.219 -0.35 -0.19 1.441 1.43408652333508 1.16101041433014 1.1478 0.7369 3093111 BCB01_000020 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A23 mock treatment -0.372 -0.384 -0.33 0.07 -0.0608 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.2128 -0.6449 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 A24 mock treatment -0.024 -0.0359 -0.03 -0.32 -0.451 -0.25 0.885 0.878086523335081 0.86020211285448 0.3351 0.374 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B01 mock treatment -0.219 -0.231 -0.2 0.333 0.202 0.11 0.0 -0.00691347666491874 -0.00677266656108768 -0.0534 -0.2352 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B02 mock treatment 2.727 2.72 1.28 0.516 0.385 0.21 0.72 0.713086523335081 0.69856274720073 1.2668 0.8582 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B03 compound treatment -0.256 -0.268 -0.23 -0.194 -0.325 -0.18 -0.458 -0.464913476664919 -0.455444360315133 -0.4988 -0.9229 3093112 BCB01_000021 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B04 compound treatment -1.378 -1.39 -1.19 -1.282 -1.41 -0.78 -0.893 -0.899913476664919 -0.881584506129565 -1.6459 -0.9838 3000683 BCB01_000022 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B05 compound treatment -0.036 -0.0479 -0.04 0.935 0.804 0.44 0.0 -0.00691347666491874 -0.00677266656108768 0.229 0.5131 3093113 BCB01_000023 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B06 compound treatment 2.862 2.85 1.3 4.387 4.26 0.92 4.346 4.33908652333508 1.66761712805858 2.2433 0.9731 3093114 BCB01_000024 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B07 compound treatment 2.586 2.57 1.26 0.933 0.802 0.44 0.722 0.715086523335081 0.700522012238957 1.3887 0.92 3000684 BCB01_000025 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B08 compound treatment 1.379 1.37 0.99 3.429 3.3 0.85 1.625 1.61808652333508 1.22227072452432 1.7709 0.9892 3093115 BCB01_000026 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B09 compound treatment 2.968 2.96 1.32 3.829 3.7 0.88 0.344 0.337086523335081 0.330220920014003 1.4603 0.902 3093116 BCB01_000027 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B10 compound treatment -0.368 -0.38 -0.32 1.403 1.27 0.59 1.857 1.85008652333508 1.28923934944474 0.8973 0.6169 3000685 BCB01_000028 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B11 compound treatment -0.196 -0.208 -0.18 3.81 3.68 0.88 2.179 2.17208652333508 1.36744008611878 1.196 0.7307 3093117 BCB01_000029 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(C)cc(C)cc4C)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B12 compound treatment -0.434 -0.446 -0.38 1.575 1.44 0.63 3.313 3.30608652333508 1.55783901143033 1.0412 0.6047 3093118 BCB01_000030 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B13 compound treatment -0.156 -0.168 -0.14 2.647 2.52 0.78 2.154 2.14708652333508 1.36188391071207 1.1562 0.7327 3000686 BCB01_000031 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4C)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B14 compound treatment -1.324 -1.34 -1.14 2.607 2.48 0.78 -0.2 -0.206913476664919 -0.202699170383815 -0.3262 -0.2334 3093119 BCB01_000032 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B15 compound treatment 1.632 1.62 1.07 3.094 2.96 0.83 2.0 1.99308652333508 1.32583153650287 1.8585 0.9825 3093120 BCB01_000033 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(c4ccccc4)c5ccccc5)C(=O)N(C3=O)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B16 compound treatment -0.226 -0.238 -0.2 0.161 0.0302 0.02 0.304 0.297086523335081 0.291035619249458 0.0602 0.1694 3000687 BCB01_000034 CCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B17 compound treatment 1.125 1.11 0.9 1.409 1.28 0.59 0.69 0.683086523335081 0.669173771627321 1.2461 0.984 3000688 BCB01_000035 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B18 compound treatment 0.344 0.332 0.28 0.405 0.274 0.15 2.103 2.09608652333508 1.35030062805632 1.031 0.7428 3093121 BCB01_000036 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B19 compound treatment 1.188 1.18 0.92 2.571 2.44 0.78 2.417 2.41008652333508 1.41667072097196 1.7987 0.9669 3093122 BCB01_000037 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B20 compound treatment 2.733 2.72 1.28 2.172 2.04 0.73 2.871 2.86408652333508 1.49544334300541 2.0239 0.9636 3093123 BCB01_000038 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B21 compound treatment 3.625 3.61 1.39 3.386 3.26 0.85 1.167 1.16008652333508 1.05236741672202 1.9022 0.9801 3000689 BCB01_000039 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B22 compound treatment 1.842 1.83 1.12 1.0 0.869 0.48 1.44 1.43308652333508 1.16065456641709 1.5934 0.9472 3093124 BCB01_000040 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B23 mock treatment 0.857 0.845 0.72 -0.475 -0.606 -0.33 0.038 0.0310865233350813 0.0304533691652305 0.2415 0.303 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 B24 mock treatment 0.828 0.816 0.7 -0.707 -0.838 -0.46 0.406 0.399086523335081 0.390958136199049 0.3613 0.3909 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C01 mock treatment -0.323 -0.335 -0.29 -1.432 -1.56 -0.86 0.049 0.0420865233350813 0.0412293268754805 -0.6402 -0.7028 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C02 mock treatment 0.667 0.655 0.56 1.097 0.966 0.51 0.645 0.638086523335081 0.625090308267208 0.9789 0.9966 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C03 compound treatment -0.953 -0.965 -0.83 5.5 5.37 0.97 -0.257 -0.263913476664919 -0.258538223973292 -0.0674 -0.0519 3000690 BCB01_000041 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C04 compound treatment 1.774 1.76 1.1 1.19 1.06 0.54 1.567 1.56008652333508 1.20382243638136 1.6413 0.9552 3093125 BCB01_000042 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C05 compound treatment 0.013 0.00113 0.0 0.314 0.183 0.1 3.958 3.95108652333508 1.63107865044238 1.0007 0.6123 3093282 BCB01_000043 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C06 compound treatment 1.375 1.36 0.99 7.375 7.24 1.03 2.484 2.47708652333508 1.4294414169695 1.9882 0.9852 3000691 BCB01_000044 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C07 compound treatment 2.967 2.96 1.32 4.333 4.2 0.91 -1.5 -1.50691347666492 -1.47622144523154 0.4346 0.1995 3093194 BCB01_000045 COc1cc(NN2C3C(C=CC2C(O)C4CCC(CC4)C(=C)C)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C08 compound treatment 2.867 2.86 1.3 0.455 0.324 0.18 4.793 4.78608652333508 1.70439967748857 1.8395 0.8545 3093195 BCB01_000046 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C09 compound treatment -0.5 -0.512 -0.44 -0.912 -1.04 -0.58 0.448 0.441086523335081 0.432102702001821 -0.336 -0.3986 3000692 BCB01_000047 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C)C3=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C10 compound treatment 3.733 3.72 1.4 1.595 1.46 0.63 4.2 4.19308652333508 1.65442454497149 2.1284 0.9426 3093196 BCB01_000048 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C11 compound treatment 0.711 0.699 0.6 2.643 2.51 0.78 1.679 1.67208652333508 1.23879420889962 1.5129 0.9556 3093197 BCB01_000049 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C12 compound treatment 3.683 3.67 1.4 3.566 3.44 0.87 1.62 1.61308652333508 1.22070956231125 2.0104 0.9823 3000693 BCB01_000050 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C13 compound treatment -0.393 -0.405 -0.35 0.278 0.147 0.08 0.133 0.126086523335081 0.123518458481026 -0.0816 -0.2168 3093198 BCB01_000051 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C14 compound treatment -1.613 -1.62 -1.39 0.341 0.21 0.12 0.563 0.556086523335081 0.544760441699889 -0.4206 -0.281 3000694 BCB01_000052 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C15 compound treatment -1.75 -1.76 -1.51 5.895 5.76 0.98 -0.114 -0.120913476664919 -0.118450773740042 -0.3715 -0.2062 3093199 BCB01_000053 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C16 compound treatment -0.345 -0.357 -0.31 2.068 1.94 0.71 -0.258 -0.264913476664919 -0.259517856492406 0.0848 0.1039 3093200 BCB01_000054 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C17 compound treatment -0.04 -0.0519 -0.04 0.894 0.763 0.42 1.686 1.67908652333508 1.24089203091832 0.9343 0.7125 3000695 BCB01_000055 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C18 compound treatment 0.643 0.631 0.54 1.613 1.48 0.63 1.36 1.35308652333508 1.13129772375204 1.331 0.9474 3093201 BCB01_000056 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C19 compound treatment 1.75 1.74 1.1 2.781 2.65 0.8 2.885 2.87808652333508 1.49761132908779 1.9585 0.9694 3093202 BCB01_000057 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C20 compound treatment 0.171 0.159 0.14 0.867 0.736 0.41 2.9 2.89308652333508 1.49991886896433 1.1794 0.756 3000696 BCB01_000058 COc1ccc(cc1)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C21 compound treatment 2.387 2.38 1.23 0.525 0.394 0.22 0.514 0.507086523335081 0.496758448263321 1.1221 0.8353 3093203 BCB01_000059 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C22 compound treatment -0.857 -0.869 -0.74 0.091 -0.0398 -0.02 -0.308 -0.314913476664919 -0.308499482448088 -0.6198 -0.7701 3093204 BCB01_000060 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C23 mock treatment 1.195 1.18 0.93 0.317 0.186 0.1 0.481 0.474086523335081 0.464430575132571 0.8618 0.8283 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 C24 mock treatment 0.389 0.377 0.32 0.85 0.719 0.4 -0.451 -0.457913476664919 -0.448586932681338 0.1567 0.2302 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D01 mock treatment 1.563 1.55 1.05 -0.575 -0.706 -0.39 0.667 0.660086523335081 0.646642223687708 0.7522 0.583 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D02 mock treatment 0.29 0.278 0.24 1.229 1.1 0.55 0.296 0.289086523335081 0.283198559096549 0.6166 0.9339 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D03 compound treatment 0.85 0.838 0.72 -1.545 -1.68 -0.93 1.594 1.58708652333508 1.21250357053765 0.5791 0.3436 3000697 BCB01_000061 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccc(O)c4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D04 compound treatment 1.375 1.36 0.99 2.694 2.56 0.79 4.143 4.13608652333508 1.64909792618519 1.9787 0.952 3093205 BCB01_000062 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D05 compound treatment 0.571 0.559 0.48 0.909 0.778 0.43 -1.481 -1.48791347666492 -1.45760842736838 -0.3172 -0.1991 3093206 BCB01_000063 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)B(O)O)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D06 compound treatment -0.25 -0.262 -0.22 6.333 6.2 1.0 3.538 3.53108652333508 1.58545591406686 1.3612 0.7218 3000698 BCB01_000064 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D07 compound treatment 2.808 2.8 1.29 2.6 2.47 0.78 2.185 2.17808652333508 1.36876192682081 1.9874 0.9749 3093207 BCB01_000065 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cn(C(=O)C)c5ccccc45)C(=O)N(C3=O)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D08 compound treatment 0.481 0.469 0.4 -0.333 -0.464 -0.26 0.0 -0.00691347666491874 -0.00677266656108768 0.0797 0.1674 3000792 BCB01_000066 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D09 compound treatment 1.882 1.87 1.13 4.838 4.71 0.94 2.429 2.42208652333508 1.41899072674787 2.0126 0.9859 3000794 BCB01_000067 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(C)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D10 compound treatment 2.857 2.85 1.3 4.975 4.84 0.94 2.5 2.49308652333508 1.43242657201171 2.1238 0.9862 3000796 BCB01_000068 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D11 compound treatment 1.044 1.03 0.86 2.381 2.25 0.75 1.514 1.50708652333508 1.18628991714264 1.6191 0.9813 3000797 BCB01_000069 CC(C)c1ccc(NN2C3C(C=CC2C(O)CC(C)c4ccc(C)o4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D12 compound treatment 4.927 4.92 1.5 4.327 4.2 0.91 3.087 3.08008652333508 1.52742384432328 2.272 0.9776 3093208 BCB01_000070 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4c(F)cccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D13 compound treatment -1.5 -1.51 -1.29 4.091 3.96 0.9 2.655 2.64808652333508 1.46013634989781 0.6159 0.2868 3093209 BCB01_000071 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccs4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D14 compound treatment 5.909 5.9 1.55 5.733 5.6 0.98 5.08 5.07308652333508 1.7255383654609 2.4548 0.9754 3000798 BCB01_000072 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D15 compound treatment 1.973 1.96 1.15 4.364 4.23 0.91 4.107 4.10008652333508 1.64568056522722 2.1414 0.9709 3093210 BCB01_000073 CC(C)c1ccc(NN2C3C(C=CC2C(O)Cc4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D16 compound treatment 0.286 0.274 0.23 0.3 0.169 0.09 2.357 2.35008652333508 1.40484886787202 1.0004 0.7009 3000800 BCB01_000074 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D17 compound treatment 1.857 1.85 1.12 3.698 3.57 0.87 -1.815 -1.82191347666492 -1.78480568875234 0.1223 0.0536 3093211 BCB01_000075 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D18 compound treatment 0.897 0.885 0.76 1.5 1.37 0.61 3.231 3.22408652333508 1.54713454022462 1.6831 0.9209 3000876 BCB01_000076 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D19 compound treatment 2.176 2.16 1.19 -0.455 -0.586 -0.32 1.857 1.85008652333508 1.28923934944474 1.2446 0.6976 3000877 BCB01_000077 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc5OCOc5c4)C(=O)N(C3=O)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D20 compound treatment 5.533 5.52 1.53 3.171 3.04 0.83 2.226 2.21908652333508 1.37767645878955 2.161 0.9725 3000878 BCB01_000078 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D21 compound treatment 1.275 1.26 0.95 2.711 2.58 0.79 0.816 0.809086523335081 0.792607469035639 1.4655 0.9959 3000880 BCB01_000079 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4=C[C@H]5C[C@@H](C4)C5(C)C)C(=O)N(C3=O)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D22 compound treatment -0.531 -0.543 -0.46 4.216 4.09 0.91 2.351 2.34408652333508 1.40364589983636 1.0658 0.6146 3093212 BCB01_000080 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D23 mock treatment 0.548 0.536 0.46 0.65 0.519 0.29 0.237 0.230086523335081 0.225400240468844 0.5605 0.9566 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 D24 mock treatment 4.75 4.74 1.48 0.145 0.0142 0.01 -0.182 -0.188913476664919 -0.185065785039769 0.754 0.5044 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E01 mock treatment 0.261 0.249 0.21 0.0 -0.131 -0.07 0.381 0.374086523335081 0.366467323221208 0.2928 0.681 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E02 mock treatment 0.292 0.28 0.24 0.778 0.647 0.36 0.143 0.136086523335081 0.133314783672162 0.4218 0.9359 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E03 compound treatment 0.031 0.0191 0.02 -0.056 -0.187 -0.1 -0.667 -0.673913476664919 -0.660187556809883 -0.4313 -0.6453 3000882 BCB01_000081 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E04 compound treatment 1.194 1.18 0.92 3.833 3.7 0.88 2.087 2.08008652333508 1.34659592824271 1.8215 0.9808 3093213 BCB01_000082 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E05 compound treatment -0.08 -0.0919 -0.08 -0.216 -0.347 -0.19 -0.318 -0.324913476664919 -0.318295807639224 -0.3398 -0.8947 3093214 BCB01_000083 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E06 compound treatment 1.265 1.25 0.95 -0.63 -0.761 -0.42 -1.08 -1.08691347666492 -1.06477578720381 -0.3084 -0.2072 3000884 BCB01_000084 CN1C(=O)C2C=CC(C(O)C3CCC(CC3)C(=C)C)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E07 compound treatment 0.29 0.278 0.24 -1.839 -1.97 -1.09 -1.071 -1.07791347666492 -1.05595909453179 -1.1008 -0.7171 3093215 BCB01_000085 CN1C(=O)C2C=CC(C(O)c3ccco3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E08 compound treatment 0.133 0.121 0.1 -0.185 -0.316 -0.17 0.192 0.185086523335081 0.18131677710873 0.0637 0.2341 3093216 BCB01_000086 CCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E09 compound treatment 0.567 0.555 0.47 0.533 0.402 0.22 0.833 0.826086523335081 0.809261221860571 0.8696 0.9019 3000885 BCB01_000087 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E10 compound treatment 1.581 1.57 1.05 1.333 1.2 0.57 1.542 1.53508652333508 1.19563516287021 1.6283 0.9622 3093283 BCB01_000088 CCCCCCCCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E11 compound treatment 1.547 1.54 1.04 1.568 1.44 0.63 0.516 0.509086523335081 0.498717713301549 1.2504 0.9521 3093284 BCB01_000089 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E12 compound treatment 3.025 3.01 1.32 3.098 2.97 0.83 1.84 1.83308652333508 1.28466874255118 1.9837 0.9813 3000886 BCB01_000090 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E13 compound treatment -0.385 -0.397 -0.34 0.5 0.369 0.2 0.421 0.414086523335081 0.405652623985753 0.1561 0.2753 3093285 BCB01_000091 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E14 compound treatment 1.08 1.07 0.88 2.76 2.63 0.8 0.273 0.266086523335081 0.260667011156935 1.118 0.9204 3093286 BCB01_000092 COc1ccc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E15 compound treatment 0.281 0.269 0.23 2.767 2.64 0.8 0.423 0.416086523335081 0.40761188902398 0.8282 0.8962 3000889 BCB01_000093 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E16 compound treatment 0.115 0.103 0.09 -0.516 -0.647 -0.36 0.136 0.129086523335081 0.126457356038367 -0.0825 -0.2118 3093287 BCB01_000094 COc1cc(Br)cc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E17 compound treatment 1.321 1.31 0.97 0.393 0.262 0.14 -0.714 -0.720913476664919 -0.706230285208224 0.2364 0.1955 3093288 BCB01_000095 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E18 compound treatment 1.393 1.38 0.99 0.667 0.536 0.3 0.655 0.648086523335081 0.634886633458344 1.1119 0.9139 3000890 BCB01_000096 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3N5CCCCC5)C(=O)N(C)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E19 compound treatment -0.424 -0.436 -0.37 0.029 -0.102 -0.06 -0.462 -0.468913476664919 -0.459362890391588 -0.5129 -0.8631 3093289 BCB01_000097 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E20 compound treatment 0.138 0.126 0.11 -0.633 -0.764 -0.42 -1.385 -1.39191347666492 -1.36356370553347 -0.9687 -0.6767 3093290 BCB01_000098 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E21 compound treatment -0.129 -0.141 -0.12 -1.333 -1.46 -0.81 -1.917 -1.92391347666492 -1.88472820570193 -1.6247 -0.7908 3000891 BCB01_000099 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E22 compound treatment 0.864 0.852 0.73 1.289 1.16 0.56 1.4 1.39308652333508 1.14619926247526 1.4072 0.9572 3093291 BCB01_000100 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E23 mock treatment -0.268 -0.28 -0.24 0.447 0.316 0.17 0.471 0.464086523335081 0.454634249941435 0.2252 0.415 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 E24 mock treatment -0.368 -0.38 -0.32 -0.744 -0.875 -0.48 0.0 -0.00691347666491874 -0.00677266656108768 -0.4706 -0.8079 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F01 mock treatment 0.7 0.688 0.59 -0.357 -0.488 -0.27 0.273 0.266086523335081 0.260667011156935 0.3346 0.4795 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F02 mock treatment 0.65 0.638 0.55 0.684 0.553 0.31 0.391 0.384086523335081 0.376263648412344 0.7088 0.971 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F03 compound treatment 0.882 0.87 0.74 1.941 1.81 0.69 0.0 -0.00691347666491874 -0.00677266656108768 0.8253 0.8121 3093292 BCB01_000101 CC(C)c1ccc(NN2C3C(C=CC2C(O)/C=C(\C)/CCC=C(C)C)C(=O)N(C3=O)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F04 compound treatment 2.133 2.12 1.18 1.622 1.49 0.64 -0.148 -0.154913476664919 -0.151758279389906 0.962 0.7122 3000892 BCB01_000102 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F05 compound treatment 0.906 0.894 0.76 2.778 2.65 0.8 0.516 0.509086523335081 0.498717713301549 1.19 0.9815 3093293 BCB01_000103 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F06 compound treatment 3.214 3.2 1.35 2.275 2.14 0.74 3.148 3.14108652333508 1.53592080996941 2.0915 0.9627 3000894 BCB01_000104 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F07 compound treatment 1.088 1.08 0.88 0.03 -0.101 -0.06 -0.107 -0.113913476664919 -0.111593346106247 0.4132 0.4633 3093294 BCB01_000105 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F08 compound treatment 5.5 5.49 1.53 -0.2 -0.331 -0.18 -0.9 -0.906913476664919 -0.88844193376336 0.2644 0.1487 3093295 BCB01_000106 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F09 compound treatment 0.639 0.627 0.54 0.023 -0.108 -0.06 -0.379 -0.385913476664919 -0.378053391305156 0.0569 0.0864 3000896 BCB01_000107 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F10 compound treatment 2.341 2.33 1.22 1.226 1.1 0.55 2.571 2.56408652333508 1.44538518007721 1.8547 0.9418 3093296 BCB01_000108 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F11 compound treatment 0.686 0.674 0.58 1.056 0.925 0.5 0.778 0.771086523335081 0.755381433309321 1.0564 0.9848 3093297 BCB01_000109 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)C(=O)C)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F12 compound treatment -0.568 -0.58 -0.5 1.081 0.95 0.51 3.786 3.77908652333508 1.61324175951976 0.937 0.5318 3000898 BCB01_000110 CC(C)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F13 compound treatment 2.441 2.43 1.24 -0.041 -0.172 -0.09 2.037 2.03008652333508 1.33479303546558 1.4306 0.7847 3000979 BCB01_000111 CCCCCCCCCCC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F14 compound treatment 1.256 1.24 0.95 2.75 2.62 0.8 2.125 2.11808652333508 1.3553389452227 1.7888 0.9748 3000980 BCB01_000112 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc(O)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F15 compound treatment 0.583 0.571 0.49 1.688 1.56 0.65 0.581 0.574086523335081 0.562393827043935 0.9812 0.9934 3000981 BCB01_000113 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F16 compound treatment 1.044 1.03 0.86 0.195 0.0642 0.04 0.143 0.136086523335081 0.133314783672162 0.5965 0.6815 3000982 BCB01_000114 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F17 compound treatment 1.375 1.36 0.99 3.152 3.02 0.83 0.667 0.660086523335081 0.646642223687708 1.4249 0.9859 3000984 BCB01_000115 COc1ccc(C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O)c4ccccc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F18 compound treatment 0.844 0.832 0.71 1.094 0.963 0.51 0.385 0.378086523335081 0.370385853297662 0.9187 0.9669 3093298 BCB01_000116 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F19 compound treatment 0.882 0.87 0.74 2.282 2.15 0.74 0.069 0.0620865233350813 0.0608219772577532 0.8926 0.8485 3093299 BCB01_000117 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F20 compound treatment 3.304 3.29 1.36 2.067 1.94 0.71 2.794 2.78708652333508 1.48326642838791 2.0504 0.9616 3000987 BCB01_000118 CC(=O)N1CC(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F21 compound treatment 0.516 0.504 0.43 2.795 2.66 0.8 -0.615 -0.621913476664919 -0.609246665815974 0.3588 0.328 3093300 BCB01_000119 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F22 compound treatment 4.484 4.47 1.46 1.824 1.69 0.67 -0.542 -0.548913476664919 -0.537733491920678 0.9236 0.5436 3093301 BCB01_000120 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F23 mock treatment 0.292 0.28 0.24 0.463 0.332 0.18 0.6 0.593086523335081 0.581006844907094 0.5797 0.8855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 F24 mock treatment 0.193 0.181 0.15 0.186 0.0552 0.03 0.545 0.538086523335081 0.527127056355844 0.4114 0.7476 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G01 mock treatment 0.0 -0.0119 -0.01 0.727 0.596 0.33 -0.5 -0.506913476664919 -0.496588926117906 -0.1023 -0.1717 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G02 mock treatment -0.553 -0.565 -0.48 -1.571 -1.7 -0.94 0.303 0.296086523335081 0.290055986730344 -0.6544 -0.5969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G03 compound treatment 0.606 0.594 0.51 -0.187 -0.318 -0.18 -0.2 -0.206913476664919 -0.202699170383815 0.0749 0.1303 3000990 BCB01_000121 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G04 compound treatment -0.367 -0.379 -0.32 2.088 1.96 0.71 -0.26 -0.266913476664919 -0.261477121530633 0.0745 0.0901 3093302 BCB01_000122 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G05 compound treatment 0.29 0.278 0.24 -0.083 -0.214 -0.12 -0.862 -0.868913476664919 -0.851215898037042 -0.4224 -0.4737 3093303 BCB01_000123 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G06 compound treatment -0.5 -0.512 -0.44 -0.846 -0.977 -0.54 -0.2 -0.206913476664919 -0.202699170383815 -0.6814 -0.9413 3000991 BCB01_000124 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G07 compound treatment 2.321 2.31 1.22 1.188 1.06 0.54 1.483 1.47608652333508 1.17572007436633 1.6911 0.9526 3093304 BCB01_000125 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G08 compound treatment 2.679 2.67 1.28 1.071 0.94 0.5 -0.231 -0.237913476664919 -0.233067778476338 0.8921 0.6414 3000992 BCB01_000126 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G09 compound treatment 0.258 0.246 0.21 1.364 1.23 0.58 0.595 0.588086523335081 0.576108682311526 0.7894 0.9346 3093373 BCB01_000127 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G10 compound treatment 1.345 1.33 0.98 0.644 0.513 0.28 2.231 2.22408652333508 1.37874972292018 1.5249 0.8894 3093374 BCB01_000128 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G11 compound treatment 0.474 0.462 0.4 -0.333 -0.464 -0.26 3.565 3.55808652333508 1.58860898680243 0.9973 0.6019 3000993 BCB01_000129 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G12 compound treatment 0.594 0.582 0.5 0.639 0.508 0.28 0.781 0.774086523335081 0.758320330866662 0.8873 0.9345 3093375 BCB01_000130 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(C2C1=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G13 compound treatment 1.552 1.54 1.04 2.737 2.61 0.79 -0.196 -0.202913476664919 -0.19878064030736 0.9458 0.7134 3093376 BCB01_000131 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G14 compound treatment -1.742 -1.75 -1.5 2.657 2.53 0.79 -1.125 -1.13191347666492 -1.10885925056393 -1.0526 -0.5201 3000994 BCB01_000132 C/C=C/C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G15 compound treatment 4.111 4.1 1.44 3.026 2.9 0.82 2.69 2.68308652333508 1.46610614764027 2.1493 0.9726 3093377 BCB01_000133 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G16 compound treatment -1.633 -1.64 -1.41 -0.385 -0.516 -0.29 -0.357 -0.363913476664919 -0.356501475884656 -1.1824 -0.7996 3000995 BCB01_000134 CCC(CC)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G17 compound treatment 0.607 0.595 0.51 -0.6 -0.731 -0.4 0.346 0.339086523335081 0.33218018505223 0.2524 0.3459 3093378 BCB01_000135 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccco5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G18 compound treatment 0.636 0.624 0.53 0.462 0.331 0.18 -0.739 -0.745913476664919 -0.730721098186065 -0.0081 -0.0088 3000996 BCB01_000136 CC(C)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G19 compound treatment -0.867 -0.879 -0.75 3.516 3.39 0.86 2.077 2.07008652333508 1.34426292808373 0.8396 0.4758 3093379 BCB01_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G20 compound treatment -0.464 -0.476 -0.41 0.065 -0.0658 -0.04 2.133 2.12608652333508 1.35715530918784 0.5276 0.3723 3093380 BCB01_000138 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G21 compound treatment 0.781 0.769 0.66 1.091 0.96 0.51 0.571 0.564086523335081 0.552597501852798 0.9923 0.9941 3000997 BCB01_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G22 compound treatment 2.571 2.56 1.26 2.694 2.56 0.79 3.148 3.14108652333508 1.53592080996941 2.0695 0.9683 3093381 BCB01_000140 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G23 mock treatment -0.436 -0.448 -0.38 -0.825 -0.956 -0.53 0.061 0.0540865233350813 0.0529849171048441 -0.4955 -0.7569 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 G24 mock treatment -0.324 -0.336 -0.29 0.658 0.527 0.29 0.692 0.685086523335081 0.671133036665548 0.3899 0.496 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H01 mock treatment -0.406 -0.418 -0.36 -0.061 -0.192 -0.11 0.621 0.614086523335081 0.60157912780848 0.0798 0.1128 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H02 mock treatment 0.412 0.4 0.34 1.032 0.901 0.49 1.37 1.36308652333508 1.13506613231415 1.1361 0.8855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H03 compound treatment 2.6 2.59 1.26 3.278 3.15 0.84 2.355 2.34808652333508 1.40444830574151 2.0272 0.9799 3000998 BCB01_000141 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H04 compound treatment 2.333 2.32 1.22 5.353 5.22 0.96 3.536 3.52908652333508 1.58522104455508 2.1741 0.9798 3093382 BCB01_000142 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H05 compound treatment 0.032 0.0201 0.02 0.761 0.63 0.35 1.571 1.56408652333508 1.20511897387211 0.9068 0.7228 3093383 BCB01_000143 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H06 compound treatment 3.563 3.55 1.38 5.857 5.73 0.98 3.852 3.84508652333508 1.62021657202777 2.3007 0.9808 3000999 BCB01_000144 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(C#N)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H07 compound treatment 1.786 1.77 1.11 4.844 4.71 0.94 2.0 1.99308652333508 1.32583153650287 1.9457 0.9902 3093384 BCB01_000145 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H08 compound treatment 5.172 5.16 1.51 2.717 2.59 0.79 -0.212 -0.218913476664919 -0.214454760613179 1.2052 0.7013 3093385 BCB01_000146 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H09 compound treatment 0.784 0.772 0.66 5.057 4.93 0.95 4.189 4.18208652333508 1.65340451945671 1.8835 0.9337 3001000 BCB01_000147 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H10 compound treatment 3.594 3.58 1.39 6.786 6.66 1.01 5.486 5.47908652333508 1.75267825371242 2.396 0.9768 3001068 BCB01_000148 CC1(C)[C@H]2CC1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H11 compound treatment 0.133 0.121 0.1 0.855 0.724 0.4 -0.529 -0.535913476664919 -0.524998269172201 -0.0122 -0.0183 3001069 BCB01_000149 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H12 compound treatment 5.314 5.3 1.52 0.722 0.591 0.33 2.319 2.31208652333508 1.39716446534009 1.8721 0.896 3001070 BCB01_000150 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H13 compound treatment -0.5 -0.512 -0.44 -0.286 -0.417 -0.23 -0.462 -0.468913476664919 -0.459362890391588 -0.6509 -0.9643 3001072 BCB01_000151 C/C=C/C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H14 compound treatment 4.233 4.22 1.45 0.121 -0.00981 -0.01 2.778 2.77108652333508 1.48068099859787 1.686 0.8149 3093386 BCB01_000152 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H15 compound treatment 5.25 5.24 1.51 5.391 5.26 0.96 5.143 5.13608652333508 1.72995071048947 2.4292 0.9745 3001073 BCB01_000153 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(NC(=O)OC(C)(C)C)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H16 compound treatment 4.0 3.99 1.43 -1.118 -1.25 -0.69 2.966 2.95908652333508 1.50988824200809 1.2963 0.5924 3093387 BCB01_000154 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H17 compound treatment -1.133 -1.14 -0.98 -1.0 -1.13 -0.62 -0.966 -0.972913476664919 -0.95309768002486 -1.4763 -0.9826 3093388 BCB01_000155 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H18 compound treatment 3.357 3.35 1.36 2.059 1.93 0.71 3.4 3.39308652333508 1.56881157338528 2.1026 0.9574 3001076 BCB01_000156 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(I)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H19 compound treatment 1.682 1.67 1.08 1.261 1.13 0.56 3.313 3.30608652333508 1.55783901143033 1.8429 0.9333 3093389 BCB01_000157 CC(C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H20 compound treatment -1.061 -1.07 -0.92 -0.312 -0.443 -0.24 0.267 0.260086523335081 0.254789216042253 -0.5238 -0.5329 3093390 BCB01_000158 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H21 compound treatment -1.185 -1.2 -1.02 8.273 8.14 1.05 6.091 6.08408652333508 1.78814383169116 1.0455 0.4525 3001078 BCB01_000159 CC(CC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccc(C)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H22 compound treatment -0.143 -0.155 -0.13 0.017 -0.114 -0.06 3.211 3.20408652333508 1.54446807519976 0.7789 0.5021 3093391 BCB01_000160 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H23 mock treatment 1.162 1.15 0.91 1.342 1.21 0.58 1.537 1.53008652333508 1.1939801233808 1.5485 0.9623 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 H24 mock treatment -0.4 -0.412 -0.35 -0.184 -0.315 -0.17 -0.273 -0.279913476664919 -0.27421234427911 -0.4621 -0.9646 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I01 mock treatment -0.038 -0.0499 -0.04 -0.462 -0.593 -0.33 0.167 0.160086523335081 0.15682596413089 -0.1232 -0.3369 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I02 mock treatment -0.5 -0.512 -0.44 0.379 0.248 0.14 -0.522 -0.528913476664919 -0.518140841538406 -0.4727 -0.683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I03 compound treatment 0.875 0.863 0.74 1.375 1.24 0.58 0.37 0.363086523335081 0.355691365510958 0.9682 0.9627 3001079 BCB01_000161 CN1C(=O)C2C=CC(C(O)c3cccc(O)c3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I04 compound treatment 3.556 3.54 1.38 2.759 2.63 0.8 3.227 3.22008652333508 1.54660302554569 2.1514 0.9679 3093392 BCB01_000162 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I05 compound treatment 3.333 3.32 1.36 -0.231 -0.362 -0.2 0.158 0.151086523335081 0.148009271458867 0.7552 0.5462 3093393 BCB01_000163 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I06 compound treatment 4.889 4.88 1.49 1.759 1.63 0.66 0.13 0.123086523335081 0.120579560923685 1.3134 0.8023 3001081 BCB01_000164 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I07 compound treatment 2.2 2.19 1.19 5.677 5.55 0.97 -1.111 -1.11791347666492 -1.09514439529634 0.6197 0.3278 3093394 BCB01_000165 CN1C(=O)C2C=CC(C(O)c3cn(C(=O)C)c4ccccc34)N(Nc5ccccc5)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I08 compound treatment 2.806 2.79 1.29 1.481 1.35 0.61 2.423 2.41608652333508 1.41783253857372 1.9163 0.9518 3093395 BCB01_000166 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I09 compound treatment -0.29 -0.302 -0.26 -0.229 -0.36 -0.2 2.519 2.51208652333508 1.43594000219701 0.5652 0.3839 3001082 BCB01_000167 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I10 compound treatment 0.618 0.606 0.52 2.079 1.95 0.71 1.871 1.86408652333508 1.29296668980792 1.4575 0.9313 3093464 BCB01_000168 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I11 compound treatment 0.837 0.825 0.71 2.581 2.45 0.78 0.6 0.593086523335081 0.581006844907094 1.1915 0.9931 3001083 BCB01_000169 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I12 compound treatment 0.594 0.582 0.5 0.063 -0.0678 -0.04 1.464 1.45708652333508 1.16912226323561 0.9407 0.74 3093465 BCB01_000170 CN1C(=O)C2C=CC(C(O)c3cccn3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I13 compound treatment -1.087 -1.1 -0.94 -0.63 -0.761 -0.42 -0.333 -0.339913476664919 -0.332990295425929 -0.9775 -0.9035 3093466 BCB01_000171 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O)c4ccc(C)o4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I14 compound treatment 0.276 0.264 0.23 0.091 -0.0398 -0.02 0.227 0.220086523335081 0.215603915277708 0.2422 0.7737 3001084 BCB01_000172 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I15 compound treatment 0.219 0.207 0.18 0.29 0.159 0.09 -0.636 -0.642913476664919 -0.62981894871736 -0.2106 -0.319 3093467 BCB01_000173 CN1C(=O)C2C=CC(C(O)c3cccs3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I16 compound treatment 2.633 2.62 1.27 2.293 2.16 0.74 4.143 4.13608652333508 1.64909792618519 2.1134 0.9566 3093468 BCB01_000174 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I17 compound treatment 0.542 0.53 0.45 0.133 0.00219 0.0 0.364 0.357086523335081 0.349813570396276 0.4644 0.811 3001085 BCB01_000175 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I18 compound treatment -1.267 -1.28 -1.09 -0.516 -0.647 -0.36 -0.56 -0.566913476664919 -0.555366877264724 -1.1584 -0.9067 3093469 BCB01_000176 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I19 compound treatment -0.065 -0.0769 -0.07 0.156 0.0252 0.01 -0.44 -0.446913476664919 -0.437810974971088 -0.2827 -0.6382 3001086 BCB01_000177 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccccc5)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I20 compound treatment 2.103 2.09 1.18 1.403 1.27 0.59 0.536 0.529086523335081 0.518310363683821 1.3186 0.9326 3093470 BCB01_000178 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I21 compound treatment 0.0 -0.0119 -0.01 0.438 0.307 0.17 0.9 0.893086523335081 0.874896600641185 0.5973 0.6701 3001087 BCB01_000179 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I22 compound treatment 1.226 1.21 0.94 -0.862 -0.993 -0.55 1.08 1.07308652333508 1.01241429012041 0.8087 0.5447 3093471 BCB01_000180 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I23 mock treatment -0.023 -0.0349 -0.03 -0.182 -0.313 -0.17 0.423 0.416086523335081 0.40761188902398 0.1183 0.2666 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 I24 mock treatment 0.24 0.228 0.2 0.474 0.343 0.19 0.511 0.504086523335081 0.49381955070598 0.5072 0.8996 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J01 mock treatment 0.152 0.14 0.12 0.52 0.389 0.22 0.417 0.410086523335081 0.401734093909298 0.4253 0.9026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J02 mock treatment -0.889 -0.901 -0.77 -0.14 -0.271 -0.15 0.406 0.399086523335081 0.390958136199049 -0.3054 -0.3484 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J03 compound treatment 0.333 0.321 0.27 -0.452 -0.583 -0.32 0.758 0.751086523335081 0.735788782927048 0.3974 0.4682 3093472 BCB01_000181 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J04 compound treatment -1.139 -1.15 -0.98 -1.108 -1.24 -0.68 -1.308 -1.31491347666492 -1.28813200156172 -1.7071 -0.9701 3001088 BCB01_000182 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J05 compound treatment 0.758 0.746 0.64 3.176 3.05 0.83 1.0 0.993086523335081 0.972859852552548 1.4119 0.9861 3093473 BCB01_000183 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J06 compound treatment 0.25 0.238 0.2 4.212 4.08 0.91 1.857 1.85008652333508 1.28923934944474 1.3852 0.8717 3093474 BCB01_000184 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J07 compound treatment 1.323 1.31 0.97 3.289 3.16 0.84 1.75 1.74308652333508 1.25962315104519 1.7753 0.9859 3001089 BCB01_000185 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J08 compound treatment 1.571 1.56 1.05 -0.211 -0.342 -0.19 3.774 3.76708652333508 1.61195553171716 1.427 0.7385 3001153 BCB01_000186 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J09 compound treatment 2.586 2.57 1.26 3.833 3.7 0.88 1.923 1.91608652333508 1.30652883878188 1.9927 0.9867 3001154 BCB01_000187 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J10 compound treatment -0.943 -0.955 -0.82 -0.725 -0.856 -0.47 -0.875 -0.881913476664919 -0.863951120785519 -1.2433 -0.9718 3001156 BCB01_000188 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J11 compound treatment 2.421 2.41 1.23 1.667 1.54 0.64 0.207 0.200086523335081 0.196011264895435 1.1983 0.8519 3001157 BCB01_000189 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J12 compound treatment -1.077 -1.09 -0.93 -0.537 -0.668 -0.37 -0.293 -0.299913476664919 -0.293804994661383 -0.9203 -0.8817 3093475 BCB01_000190 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J13 compound treatment 1.179 1.17 0.92 0.182 0.0512 0.03 -0.174 -0.180913476664919 -0.17722872488686 0.4448 0.4748 3093476 BCB01_000191 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J14 compound treatment 0.395 0.383 0.33 -0.694 -0.825 -0.46 -0.091 -0.0979134766649187 -0.0959192258004286 -0.1294 -0.2272 3001159 BCB01_000192 CCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J15 compound treatment 0.514 0.502 0.43 0.353 0.222 0.12 1.0 0.993086523335081 0.972859852552548 0.8805 0.8225 3093477 BCB01_000193 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J16 compound treatment -0.548 -0.56 -0.48 3.267 3.14 0.84 1.343 1.33608652333508 1.12482406039789 0.8593 0.5788 3001160 BCB01_000194 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J17 compound treatment 1.586 1.57 1.05 4.939 4.81 0.94 -0.25 -0.256913476664919 -0.251680796339497 1.0072 0.7015 3093478 BCB01_000195 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J18 compound treatment 0.265 0.253 0.22 -1.059 -1.19 -0.66 -0.276 -0.282913476664919 -0.277151241836451 -0.4147 -0.5561 3093479 BCB01_000196 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J19 compound treatment 0.303 0.291 0.25 0.344 0.213 0.12 -0.345 -0.351913476664919 -0.344745885655292 0.0127 0.0288 3001161 BCB01_000197 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J20 compound treatment 0.333 0.321 0.27 2.233 2.1 0.73 0.276 0.269086523335081 0.263605908714276 0.7349 0.8882 3093480 BCB01_000198 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J21 compound treatment 1.022 1.01 0.85 0.889 0.758 0.42 1.667 1.66008652333508 1.23517474436917 1.4485 0.9289 3093481 BCB01_000199 CCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J22 compound treatment -0.05 -0.0619 -0.05 0.372 0.241 0.13 0.083 0.0760865233350813 0.0745368325253441 0.0894 0.5534 3001163 BCB01_000200 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J23 mock treatment 0.578 0.566 0.48 0.475 0.344 0.19 -0.462 -0.468913476664919 -0.459362890391588 0.1241 0.1788 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 J24 mock treatment 0.5 0.488 0.42 -0.143 -0.274 -0.15 -1.0 -1.00691347666492 -0.986405185674724 -0.4159 -0.3845 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K01 mock treatment 0.0 -0.0119 -0.01 -0.375 -0.506 -0.28 -0.433 -0.439913476664919 -0.430953547337292 -0.4161 -0.8098 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K02 mock treatment -1.306 -1.32 -1.13 -0.622 -0.753 -0.42 0.2 0.193086523335081 0.18915383726164 -0.7816 -0.6427 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K03 compound treatment -0.2 -0.212 -0.18 0.194 0.0632 0.03 0.385 0.378086523335081 0.370385853297662 0.1294 0.3127 3093482 BCB01_000201 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccccc4)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K04 compound treatment -0.767 -0.779 -0.67 0.25 0.119 0.07 -0.39 -0.396913476664919 -0.388829349015406 -0.571 -0.7377 3001164 BCB01_000202 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K05 compound treatment 1.233 1.22 0.94 0.375 0.244 0.13 1.645 1.63808652333508 1.22846182360087 1.3296 0.8565 3093483 BCB01_000203 CN1C(=O)C2C=CC(C(O)/C=C(\C)/CCC=C(C)C)N(Nc3ccccc3)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K06 compound treatment 0.731 0.719 0.61 0.548 0.417 0.23 0.615 0.608086523335081 0.595701332693798 0.8321 0.9384 3093484 BCB01_000204 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K07 compound treatment 0.5 0.488 0.42 0.171 0.0402 0.02 0.065 0.0580865233350813 0.0569034471812987 0.2867 0.6795 3000112 BCB01_000205 CN1C(=O)C2C=CC(C(O)C(C)(C)C)N(Nc3ccccc3)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K08 compound treatment 1.806 1.79 1.11 -1.226 -1.36 -0.75 -0.286 -0.292913476664919 -0.286947567027588 0.0424 0.0309 3000114 BCB01_000206 COc1ccc(cc1)C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K09 compound treatment 1.459 1.45 1.02 1.486 1.36 0.61 1.054 1.04708652333508 0.99987083648768 1.5147 0.9776 3000115 BCB01_000207 CCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K10 compound treatment 3.636 3.62 1.39 -0.66 -0.791 -0.44 -0.394 -0.400913476664919 -0.39274787909186 0.3245 0.2148 3000116 BCB01_000208 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K11 compound treatment 1.769 1.76 1.1 -0.585 -0.716 -0.4 3.281 3.27408652333508 1.55370460698405 1.3044 0.6706 3000118 BCB01_000209 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K12 compound treatment 1.303 1.29 0.96 0.243 0.112 0.06 4.029 4.02208652333508 1.63813054586252 1.5384 0.8088 3093485 BCB01_000210 CCCCC(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K13 compound treatment 1.424 1.41 1.0 3.125 2.99 0.83 -0.257 -0.263913476664919 -0.258538223973292 0.9101 0.685 3093645 BCB01_000211 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K14 compound treatment -1.59 -1.6 -1.37 -0.385 -0.516 -0.29 -0.242 -0.248913476664919 -0.243843736186588 -1.0962 -0.7719 3000120 BCB01_000212 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K15 compound treatment 1.22 1.21 0.93 2.972 2.84 0.82 0.594 0.587086523335081 0.575129049792412 1.3432 0.9819 3093555 BCB01_000213 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K16 compound treatment -0.187 -0.199 -0.17 -0.405 -0.536 -0.3 -0.102 -0.108913476664919 -0.106695183510679 -0.3307 -0.9245 3093556 BCB01_000214 COc1ccc(C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K17 compound treatment 0.894 0.882 0.75 3.939 3.81 0.89 1.433 1.42608652333508 1.15815617011359 1.618 0.9842 3000122 BCB01_000215 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K18 compound treatment -0.56 -0.572 -0.49 -0.194 -0.325 -0.18 -0.12 -0.126913476664919 -0.124328568854724 -0.4577 -0.8547 3093557 BCB01_000216 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K19 compound treatment 0.652 0.64 0.55 1.267 1.14 0.56 -0.269 -0.275913476664919 -0.270293814202656 0.4815 0.5827 3000123 BCB01_000217 OC(C#Cc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K20 compound treatment 1.536 1.52 1.04 0.393 0.262 0.14 -0.958 -0.964913476664919 -0.945260619871951 0.1375 0.0974 3093558 BCB01_000218 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(C2C1=O)N(c5ccccc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K21 compound treatment 0.2 0.188 0.16 1.639 1.51 0.64 1.412 1.40508652333508 1.150581735739 1.1263 0.8494 3093559 BCB01_000219 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K22 compound treatment -0.581 -0.593 -0.51 0.357 0.226 0.12 0.276 0.269086523335081 0.263605908714276 -0.0683 -0.1168 3000124 BCB01_000220 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K23 mock treatment 0.553 0.541 0.46 0.333 0.202 0.11 0.667 0.660086523335081 0.646642223687708 0.705 0.878 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 K24 mock treatment 0.242 0.23 0.2 0.512 0.381 0.21 0.528 0.521086523335081 0.510473303530912 0.53 0.904 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L01 mock treatment 0.344 0.332 0.28 -0.051 -0.182 -0.1 0.655 0.648086523335081 0.634886633458344 0.4725 0.6724 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L02 mock treatment 0.676 0.664 0.57 0.625 0.494 0.27 0.463 0.456086523335081 0.446797189788526 0.7435 0.9625 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L03 compound treatment 2.735 2.72 1.28 3.044 2.91 0.82 2.438 2.43108652333508 1.42072124326497 2.0368 0.9772 3093560 BCB01_000221 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L04 compound treatment 2.786 2.77 1.29 2.882 2.75 0.81 3.444 3.43708652333508 1.57421694485097 2.121 0.9682 3093561 BCB01_000222 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L05 compound treatment 0.813 0.801 0.69 1.114 0.983 0.52 1.179 1.17208652333508 1.05764777828765 1.3036 0.9576 3000127 BCB01_000223 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L06 compound treatment -0.233 -0.245 -0.21 -0.424 -0.555 -0.31 0.515 0.508086523335081 0.497738080782435 -0.0105 -0.017 3093562 BCB01_000224 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L07 compound treatment 2.382 2.37 1.23 1.044 0.913 0.49 -1.276 -1.28291347666492 -1.25678376095009 0.2687 0.1472 3093563 BCB01_000225 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L08 compound treatment -0.697 -0.709 -0.61 -0.353 -0.484 -0.27 -0.548 -0.554913476664919 -0.54361128703536 -0.8182 -0.9547 3000128 BCB01_000226 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L09 compound treatment 2.0 1.99 1.15 7.294 7.16 1.02 5.516 5.50908652333508 1.75456850533204 2.2703 0.9718 3093564 BCB01_000227 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L10 compound treatment -1.529 -1.54 -1.32 0.268 0.137 0.08 2.233 2.22608652333508 1.37917819599412 0.0793 0.0416 3000129 BCB01_000228 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4c(F)cccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L11 compound treatment -0.405 -0.417 -0.36 6.514 6.38 1.0 6.971 6.96408652333508 1.83146232008375 1.4299 0.6752 3093565 BCB01_000229 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L12 compound treatment 3.114 3.1 1.33 1.896 1.77 0.69 2.292 2.28508652333508 1.39160820011396 1.9694 0.9625 3093566 BCB01_000230 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L13 compound treatment 1.245 1.23 0.94 0.273 0.142 0.08 0.6 0.593086523335081 0.581006844907094 0.9258 0.8332 3000131 BCB01_000231 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L14 compound treatment 0.0 -0.0119 -0.01 0.258 0.127 0.07 -0.176 -0.182913476664919 -0.179187989925088 -0.0687 -0.3566 3093567 BCB01_000232 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L15 compound treatment -0.222 -0.234 -0.2 2.122 1.99 0.72 2.469 2.46208652333508 1.42662054850105 1.1236 0.6978 3093568 BCB01_000233 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L16 compound treatment -0.111 -0.123 -0.11 0.457 0.326 0.18 0.036 0.0290865233350813 0.0284941041270032 0.0599 0.2843 3000133 BCB01_000234 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L17 compound treatment 0.559 0.547 0.47 1.4 1.27 0.59 1.808 1.80108652333508 1.27592985525777 1.3469 0.9093 3093569 BCB01_000235 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L18 compound treatment -0.448 -0.46 -0.39 -0.971 -1.1 -0.61 0.353 0.346086523335081 0.339037612686026 -0.3828 -0.4784 3000205 BCB01_000236 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L19 compound treatment 0.326 0.314 0.27 2.714 2.58 0.79 2.867 2.86008652333508 1.49482136519265 1.475 0.8613 3000206 BCB01_000237 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L20 compound treatment -1.281 -1.29 -1.11 -0.839 -0.97 -0.54 -1.0 -1.00691347666492 -0.986405185674724 -1.5172 -0.963 3000207 BCB01_000238 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L21 compound treatment 4.333 4.32 1.45 6.556 6.43 1.0 5.355 5.34808652333508 1.74424594289722 2.4249 0.9771 3000208 BCB01_000239 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L22 compound treatment -1.485 -1.5 -1.28 -0.182 -0.313 -0.17 2.459 2.45208652333508 1.42472785341125 -0.0162 -0.0084 3093570 BCB01_000240 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L23 mock treatment 0.075 0.0631 0.05 -2.306 -2.44 -1.35 0.475 0.468086523335081 0.458552780017889 -0.4816 -0.3383 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 L24 mock treatment -0.333 -0.345 -0.29 0.769 0.638 0.35 -0.551 -0.557913476664919 -0.546550184592701 -0.2822 -0.3951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M01 mock treatment -0.769 -0.781 -0.67 0.107 -0.0238 -0.01 -0.65 -0.656913476664919 -0.643533803984951 -0.7646 -0.8245 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M02 mock treatment 0.214 0.202 0.17 0.926 0.795 0.44 1.238 1.23108652333508 1.08285271213963 0.9787 0.8285 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M03 compound treatment 0.031 0.0191 0.02 -0.129 -0.26 -0.14 -0.958 -0.964913476664919 -0.945260619871951 -0.6192 -0.6475 3000209 BCB01_000241 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M04 compound treatment -1.448 -1.46 -1.25 -0.242 -0.373 -0.21 -0.64 -0.646913476664919 -0.633737478793815 -1.2056 -0.852 3093571 BCB01_000242 C/C=C/C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M05 compound treatment 0.131 0.119 0.1 0.586 0.455 0.25 0.391 0.384086523335081 0.376263648412344 0.4213 0.9081 3093572 BCB01_000243 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M06 compound treatment 0.148 0.136 0.12 -0.281 -0.412 -0.23 -0.04 -0.0469134766649187 -0.0459579673256331 -0.0907 -0.3493 3000211 BCB01_000244 CC(C)C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M07 compound treatment 1.026 1.01 0.86 1.222 1.09 0.55 1.143 1.13608652333508 1.04164389496581 1.4106 0.9698 3093573 BCB01_000245 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M08 compound treatment -0.765 -0.777 -0.66 -0.562 -0.693 -0.38 -0.346 -0.352913476664919 -0.345725518174406 -0.8042 -0.9561 3093574 BCB01_000246 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M09 compound treatment 2.061 2.05 1.17 2.857 2.73 0.81 3.36 3.35308652333508 1.56381452624431 2.042 0.9672 3000213 BCB01_000247 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M10 compound treatment 0.828 0.816 0.7 4.323 4.19 0.91 3.714 3.70708652333508 1.60543865507702 1.8567 0.9405 3093575 BCB01_000248 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M11 compound treatment 1.2 1.19 0.93 6.485 6.35 1.0 3.167 3.16008652333508 1.53852254475457 2.0014 0.9733 3000215 BCB01_000249 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M12 compound treatment 0.224 0.212 0.18 0.333 0.202 0.11 0.292 0.285086523335081 0.279280029020094 0.3305 0.9408 3093576 BCB01_000250 CC(C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M13 compound treatment 2.63 2.62 1.27 1.966 1.84 0.7 0.217 0.210086523335081 0.205807590086571 1.253 0.8574 3093646 BCB01_000251 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M14 compound treatment 0.182 0.17 0.15 -0.423 -0.554 -0.31 -0.429 -0.435913476664919 -0.427035017260838 -0.3393 -0.6223 3000219 BCB01_000252 CN1C(=O)C2C=CC(C(O)c3cccs3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M15 compound treatment 3.133 3.12 1.34 0.262 0.131 0.07 -0.087 -0.0939134766649187 -0.092000695723974 0.7605 0.5668 3093647 BCB01_000253 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M16 compound treatment 0.633 0.621 0.53 0.75 0.619 0.34 0.375 0.368086523335081 0.360589528106526 0.7124 0.9793 3000221 BCB01_000254 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M17 compound treatment 0.0 -0.0119 -0.01 0.1 -0.0308 -0.02 0.478 0.471086523335081 0.46149167757523 0.2508 0.5428 3093648 BCB01_000255 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M18 compound treatment -0.018 -0.0299 -0.03 1.487 1.36 0.61 0.296 0.289086523335081 0.283198559096549 0.5 0.7445 3093649 BCB01_000256 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M19 compound treatment 2.4 2.39 1.23 3.294 3.16 0.84 2.481 2.47408652333508 1.42887897754069 2.0232 0.9791 3000223 BCB01_000257 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M20 compound treatment 3.324 3.31 1.36 2.633 2.5 0.78 1.818 1.81108652333508 1.27868000494771 1.9748 0.9759 3093650 BCB01_000258 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M21 compound treatment 4.571 4.56 1.47 -0.036 -0.167 -0.09 1.115 1.10808652333508 1.02885073278329 1.3899 0.7734 3093651 BCB01_000259 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M22 compound treatment 3.152 3.14 1.34 6.188 6.06 0.99 1.536 1.52908652333508 1.19364840383979 2.0346 0.9927 3000225 BCB01_000260 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M23 mock treatment -0.119 -0.131 -0.11 0.34 0.209 0.12 0.357 0.350086523335081 0.34295614276248 0.2001 0.5283 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 M24 mock treatment 0.457 0.445 0.38 0.0 -0.131 -0.07 0.043 0.0360865233350813 0.0353515317607987 0.1984 0.51 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N01 mock treatment -0.846 -0.858 -0.73 0.778 0.647 0.36 0.87 0.863086523335081 0.845507625067776 0.2711 0.2307 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N02 mock treatment 0.535 0.523 0.45 0.5 0.369 0.2 0.321 0.314086523335081 0.307689372074389 0.5537 0.9547 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N03 compound treatment 0.806 0.794 0.68 4.233 4.1 0.91 2.0 1.99308652333508 1.32583153650287 1.6815 0.964 3093652 BCB01_000261 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N04 compound treatment -1.281 -1.29 -1.11 3.161 3.03 0.83 0.5 0.493086523335081 0.48304359299573 0.1218 0.083 3093653 BCB01_000262 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N05 compound treatment -1.259 -1.27 -1.09 2.333 2.2 0.75 0.226 0.219086523335081 0.214624282758594 -0.0718 -0.0537 3000227 BCB01_000263 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N06 compound treatment -0.222 -0.234 -0.2 -0.136 -0.267 -0.15 -1.625 -1.63191347666492 -1.59867551012075 -1.1236 -0.6945 3093654 BCB01_000264 C/C=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N07 compound treatment 0.143 0.131 0.11 -1.621 -1.75 -0.97 3.875 3.86808652333508 1.62260841732051 0.4426 0.2338 3093655 BCB01_000265 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N08 compound treatment 1.75 1.74 1.1 0.469 0.338 0.19 0.303 0.296086523335081 0.290055986730344 0.9083 0.7903 3000229 BCB01_000266 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N09 compound treatment 0.821 0.809 0.69 4.25 4.12 0.91 2.441 2.43408652333508 1.42129628685777 1.7446 0.9569 3093656 BCB01_000267 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N10 compound treatment -1.053 -1.06 -0.91 -2.094 -2.22 -1.23 0.2 0.193086523335081 0.18915383726164 -1.1264 -0.7306 3000231 BCB01_000268 CC(C)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N11 compound treatment 2.952 2.94 1.31 2.514 2.38 0.77 2.107 2.10008652333508 1.35122144875931 1.983 0.9741 3093657 BCB01_000269 CC(C)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N12 compound treatment -0.589 -0.601 -0.51 -0.979 -1.11 -0.61 3.794 3.78708652333508 1.61409611901843 0.2812 0.1561 3000297 BCB01_000270 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N13 compound treatment 1.5 1.49 1.03 1.867 1.74 0.68 0.0 -0.00691347666491874 -0.00677266656108768 0.9823 0.7969 3000298 BCB01_000271 OB(O)c1ccc(cc1)C(O)C2C=CC3CN(C(=O)C3N2Nc4ccc(C#N)cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N14 compound treatment 0.263 0.251 0.21 -0.531 -0.662 -0.37 2.88 2.87308652333508 1.49683863905392 0.777 0.4994 3000299 BCB01_000272 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N15 compound treatment -0.12 -0.132 -0.11 9.353 9.22 1.07 8.333 8.32608652333508 1.88471502556759 1.6391 0.7558 3093658 BCB01_000273 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N16 compound treatment 0.018 0.00613 0.01 -0.457 -0.588 -0.32 1.139 1.13208652333508 1.0398351555392 0.4158 0.3817 3093659 BCB01_000274 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N17 compound treatment 3.414 3.4 1.37 3.25 3.12 0.84 0.129 0.122086523335081 0.119599928404571 1.3448 0.8348 3000301 BCB01_000275 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N18 compound treatment -0.4 -0.412 -0.35 0.605 0.474 0.26 0.731 0.724086523335081 0.70933870491098 0.3575 0.4286 3093660 BCB01_000276 CC(C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N19 compound treatment -0.63 -0.642 -0.55 1.815 1.68 0.67 1.871 1.86408652333508 1.29296668980792 0.8173 0.525 3093661 BCB01_000277 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N20 compound treatment -1.143 -1.15 -0.99 -0.333 -0.464 -0.26 -1.567 -1.57391347666492 -1.54185682401216 -1.6083 -0.8699 3000302 BCB01_000278 CC(CC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C)o4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N21 compound treatment 1.667 1.66 1.07 4.156 4.03 0.9 -1.1 -1.10691347666492 -1.08436843758609 0.516 0.2909 3093662 BCB01_000279 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N22 compound treatment 0.37 0.358 0.31 0.571 0.44 0.24 0.0 -0.00691347666491874 -0.00677266656108768 0.3133 0.8011 3093663 BCB01_000280 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N23 mock treatment -0.69 -0.702 -0.6 -0.306 -0.437 -0.24 0.433 0.426086523335081 0.417408214215117 -0.2449 -0.3181 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 N24 mock treatment 0.4 0.388 0.33 -1.208 -1.34 -0.74 -0.482 -0.488913476664919 -0.47895554077386 -0.5121 -0.5437 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O01 mock treatment 0.0 -0.0119 -0.01 0.4 0.269 0.15 0.5 0.493086523335081 0.48304359299573 0.3589 0.71 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O02 mock treatment -1.818 -1.83 -1.56 0.224 0.0932 0.05 0.03 0.0230865233350813 0.0226163090123214 -0.8606 -0.5496 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O03 compound treatment 2.842 2.83 1.3 2.692 2.56 0.79 1.632 1.62508652333508 1.22444731267564 1.9125 0.9799 3000303 BCB01_000281 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O04 compound treatment -0.933 -0.945 -0.81 -0.684 -0.815 -0.45 1.123 1.11608652333508 1.03253757690931 -0.1303 -0.094 3093664 BCB01_000282 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O05 compound treatment 0.138 0.126 0.11 -0.026 -0.157 -0.09 -0.273 -0.279913476664919 -0.27421234427911 -0.1461 -0.4756 3093665 BCB01_000283 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O06 compound treatment -0.414 -0.426 -0.36 -0.676 -0.807 -0.45 -1.0 -1.00691347666492 -0.986405185674724 -1.0372 -0.9081 3000304 BCB01_000284 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O07 compound treatment 1.5 1.49 1.03 -1.4 -1.53 -0.85 1.531 1.52408652333508 1.19198623307455 0.7932 0.4439 3093666 BCB01_000285 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O08 compound treatment 4.63 4.62 1.47 1.563 1.43 0.62 2.31 2.30308652333508 1.39532138552778 2.0176 0.9498 3093667 BCB01_000286 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)C(=O)C)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O09 compound treatment 5.281 5.27 1.52 0.594 0.463 0.26 2.161 2.15408652333508 1.36344758287122 1.8107 0.8809 3000307 BCB01_000287 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O10 compound treatment -0.441 -0.453 -0.39 1.9 1.77 0.69 3.129 3.12208652333508 1.53329797052832 1.0576 0.6135 3093736 BCB01_000288 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O11 compound treatment 2.0 1.99 1.15 -0.936 -1.07 -0.59 4.793 4.78608652333508 1.70439967748857 1.3101 0.6118 3000308 BCB01_000289 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O12 compound treatment 0.966 0.954 0.82 5.897 5.77 0.98 4.071 4.06408652333508 1.64222105175324 1.9859 0.9548 3093737 BCB01_000290 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O13 compound treatment 2.517 2.51 1.25 1.694 1.56 0.65 -1.125 -1.13191347666492 -1.10885925056393 0.457 0.2549 3093738 BCB01_000291 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O14 compound treatment 1.58 1.57 1.05 3.477 3.35 0.86 2.586 2.57908652333508 1.44806438710936 1.9386 0.9768 3000310 BCB01_000292 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O15 compound treatment -1.0 -1.01 -0.87 2.765 2.63 0.8 0.432 0.425086523335081 0.416428581696003 0.2008 0.161 3093739 BCB01_000293 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O16 compound treatment 2.161 2.15 1.19 2.74 2.61 0.79 2.273 2.26608652333508 1.38764911215981 1.9451 0.9767 3000311 BCB01_000294 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O17 compound treatment 0.293 0.281 0.24 1.125 0.994 0.52 2.781 2.77408652333508 1.48116724497502 1.2932 0.8146 3093740 BCB01_000295 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O18 compound treatment 1.481 1.47 1.02 1.667 1.54 0.64 3.231 3.22408652333508 1.54713454022462 1.8557 0.9452 3093741 BCB01_000296 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O19 compound treatment 0.08 0.0681 0.06 1.188 1.06 0.54 3.042 3.03508652333508 1.52101070833255 1.2213 0.7568 3000313 BCB01_000297 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O20 compound treatment 1.378 1.37 0.99 0.75 0.619 0.34 3.625 3.61808652333508 1.59550017591625 1.6902 0.8856 3093742 BCB01_000298 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O21 compound treatment 1.063 1.05 0.87 2.333 2.2 0.75 2.769 2.76208652333508 1.47921814006778 1.7894 0.9554 3000315 BCB01_000299 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O22 compound treatment 2.543 2.53 1.25 1.429 1.3 0.6 4.839 4.83208652333508 1.70790787111312 2.0544 0.9332 3093743 BCB01_000300 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)C(C)C)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O23 mock treatment 0.529 0.517 0.44 0.721 0.59 0.33 0.065 0.0580865233350813 0.0569034471812987 0.4765 0.8625 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 O24 mock treatment 0.486 0.474 0.41 0.267 0.136 0.08 0.976 0.969086523335081 0.949348672093821 0.8256 0.7977 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P01 mock treatment -0.312 -0.324 -0.28 0.457 0.326 0.18 0.1 0.0930865233350813 0.0911905853502759 -0.0032 -0.0092 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P02 mock treatment -1.871 -1.88 -1.61 0.229 0.0982 0.05 -0.778 -0.784913476664919 -0.768926766431496 -1.3422 -0.7519 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P03 compound treatment -1.281 -1.29 -1.11 0.559 0.428 0.24 0.028 0.0210865233350813 0.0206570439740941 -0.4897 -0.4331 3000135 BCB01_000301 CC(C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P04 compound treatment 0.097 0.0851 0.07 3.154 3.02 0.83 2.793 2.78608652333508 1.48310540589895 1.3791 0.8101 3000137 BCB01_000302 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P05 compound treatment -1.552 -1.56 -1.34 -1.073 -1.2 -0.67 3.407 3.40008652333508 1.56967785812624 -0.2499 -0.1153 3000138 BCB01_000303 CC(CC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P06 compound treatment 2.054 2.04 1.17 2.73 2.6 0.79 2.862 2.85508652333508 1.49404228818846 1.9935 0.9704 3000139 BCB01_000304 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C#N)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P07 compound treatment -0.912 -0.924 -0.79 3.324 3.19 0.85 2.333 2.32608652333508 1.40001378162714 0.8411 0.4629 3093744 BCB01_000305 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P08 compound treatment -0.4 -0.412 -0.35 5.743 5.61 0.98 3.364 3.35708652333508 1.56431785263236 1.2634 0.673 3000141 BCB01_000306 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P09 compound treatment 4.815 4.8 1.49 7.205 7.07 1.02 1.475 1.46808652333508 1.17295328762136 2.1256 0.9877 3093745 BCB01_000307 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P10 compound treatment 3.167 3.16 1.34 5.375 5.24 0.96 0.475 0.468086523335081 0.458552780017889 1.5943 0.9308 3093746 BCB01_000308 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P11 compound treatment 0.844 0.832 0.71 1.952 1.82 0.69 6.0 5.99308652333508 1.7831432814587 1.841 0.9018 3000143 BCB01_000309 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P12 compound treatment 2.34 2.33 1.22 1.32 1.19 0.57 3.464 3.45708652333508 1.57664297917547 1.9442 0.9375 3093747 BCB01_000310 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P13 compound treatment 2.222 2.21 1.2 5.677 5.55 0.97 0.176 0.169086523335081 0.165642656802912 1.35 0.8691 3093748 BCB01_000311 CC(=CCC/C=C(\C)/C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P14 compound treatment 8.786 8.77 1.66 -1.667 -1.8 -0.99 -1.176 -1.18291347666492 -1.15882050903872 -0.2859 -0.1269 3000145 BCB01_000312 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P15 compound treatment 1.1 1.09 0.89 2.758 2.63 0.8 2.9 2.89308652333508 1.49991886896433 1.8381 0.9593 3093749 BCB01_000313 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P16 compound treatment -1.028 -1.04 -0.89 0.429 0.298 0.16 -0.743 -0.749913476664919 -0.734639628262519 -0.8424 -0.723 3093750 BCB01_000314 OCC(O)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P17 compound treatment -0.633 -0.645 -0.55 3.485 3.35 0.86 -1.233 -1.23991347666492 -1.2146595626282 -0.5236 -0.33 3000147 BCB01_000315 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(I)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P18 compound treatment 0.033 0.0211 0.02 -0.029 -0.16 -0.09 0.444 0.437086523335081 0.428184171925367 0.2067 0.4723 3093751 BCB01_000316 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P19 compound treatment 3.233 3.22 1.35 2.471 2.34 0.76 -0.129 -0.135913476664919 -0.133145261526747 1.1431 0.7347 3093752 BCB01_000317 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P20 compound treatment -0.471 -0.483 -0.41 -1.561 -1.69 -0.93 -0.75 -0.756913476664919 -0.741497055896315 -1.2063 -0.9553 3000149 BCB01_000318 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P21 compound treatment 4.267 4.26 1.45 4.65 4.52 0.93 -0.187 -0.193913476664919 -0.189963947635338 1.2629 0.7296 3093752 BCB01_000319 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P22 compound treatment 0.534 0.522 0.45 0.323 0.192 0.11 -0.955 -0.961913476664919 -0.94232172231461 -0.225 -0.2146 3093753 BCB01_000320 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P23 mock treatment 0.381 0.369 0.32 0.681 0.55 0.3 0.314 0.307086523335081 0.300831944440594 0.5315 0.9998 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2000 P24 mock treatment 0.537 0.525 0.45 -0.2 -0.331 -0.18 0.263 0.256086523335081 0.250870685965799 0.2985 0.5469 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A01 compound treatment 0.464 0.452 0.39 0.667 0.536 0.3 0.238 0.231086523335081 0.226379872987958 0.525 0.9774 3000745 BCB02_000001 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A02 compound treatment 0.478 0.466 0.4 0.167 0.0362 0.02 -0.368 -0.374913476664919 -0.367277433594906 0.0296 0.0546 3000746 BCB02_000002 CC(C)OC(=O)C1=CCC(O1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A03 compound treatment -1.323 -1.33 -1.14 -0.029 -0.16 -0.09 0.286 0.279086523335081 0.273402233905412 -0.5521 -0.4691 3000747 BCB02_000003 OC(C1CCCCC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A04 compound treatment 0.057 0.0451 0.04 -0.765 -0.896 -0.5 0.0 -0.00691347666491874 -0.00677266656108768 -0.2675 -0.5386 3000748 BCB02_000004 CCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A05 compound treatment 0.172 0.16 0.14 -1.5 -1.63 -0.9 0.16 0.153086523335081 0.149968536497094 -0.3547 -0.3839 3000749 BCB02_000005 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A06 compound treatment 0.581 0.569 0.49 0.5 0.369 0.2 -0.423 -0.429913476664919 -0.421157222146156 0.1556 0.2305 3000750 BCB02_000006 COC(=O)C1=CCC(O1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A07 compound treatment 2.194 2.18 1.19 0.026 -0.105 -0.06 0.488 0.481086523335081 0.471288002766367 0.9279 0.7222 3093754 BCB02_000007 CCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A08 compound treatment -0.286 -0.298 -0.25 0.25 0.119 0.07 0.433 0.426086523335081 0.417408214215117 0.132 0.2675 2065163 BCB02_000008 CCOC(=O)/C=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A09 compound treatment 3.649 3.64 1.39 2.324 2.19 0.75 0.04 0.0330865233350813 0.0324126342034578 1.2541 0.7933 3093755 BCB02_000009 CCCCCCCCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A10 compound treatment 0.24 0.228 0.2 -0.1 -0.231 -0.13 0.579 0.572086523335081 0.560434562005708 0.3625 0.5973 3000752 BCB02_000010 CCOC(=O)/C=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A11 compound treatment 0.642 0.63 0.54 0.844 0.713 0.39 0.821 0.814086523335081 0.797505631631207 0.9991 0.9606 3093756 BCB02_000011 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A12 compound treatment 0.059 0.0471 0.04 -0.206 -0.337 -0.19 -0.05 -0.0569134766649187 -0.0557542925167695 -0.1164 -0.5865 3000753 BCB02_000012 CCOC(=O)/C=C/c1cc(ccc1O)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A13 compound treatment 0.174 0.162 0.14 -0.083 -0.214 -0.12 -0.278 -0.284913476664919 -0.279110506874679 -0.1493 -0.448 3093757 BCB02_000013 COc1ccc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A14 compound treatment -0.143 -0.155 -0.13 0.435 0.304 0.17 0.118 0.111086523335081 0.108823970694321 0.0834 0.3475 3000754 BCB02_000014 CCOC(=O)/C=C/c1cccc(OC)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A15 compound treatment -1.394 -1.41 -1.2 -0.435 -0.566 -0.31 -0.292 -0.298913476664919 -0.292825362142269 -1.0436 -0.8178 3093824 BCB02_000015 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A16 compound treatment 0.35 0.338 0.29 -1.361 -1.49 -0.82 0.179 0.172086523335081 0.168581554360253 -0.2117 -0.238 3000755 BCB02_000016 CCOC(=O)/C=C/c1cccc(C)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A17 mock treatment 0.077 0.0651 0.06 0.882 0.751 0.42 0.727 0.720086523335081 0.705420174834526 0.6791 0.8278 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A18 mock treatment -0.406 -0.418 -0.36 0.235 0.104 0.06 0.679 0.672086523335081 0.658397813917071 0.2071 0.2756 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A19 mock treatment 0.265 0.253 0.22 -0.265 -0.396 -0.22 -0.72 -0.726913476664919 -0.712108080322906 -0.4125 -0.5317 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A20 mock treatment 0.056 0.0441 0.04 0.514 0.383 0.21 -0.393 -0.399913476664919 -0.391768246572747 -0.0821 -0.1838 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A21 mock treatment -1.086 -1.1 -0.94 0.694 0.563 0.31 -0.357 -0.363913476664919 -0.356501475884656 -0.5681 -0.5404 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A22 mock treatment -0.103 -0.115 -0.1 0.364 0.233 0.13 0.542 0.535086523335081 0.524188158798503 0.3203 0.5838 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A23 mock treatment 0.275 0.263 0.22 0.024 -0.107 -0.06 0.5 0.493086523335081 0.48304359299573 0.3747 0.6989 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 A24 mock treatment 0.64 0.628 0.54 -0.206 -0.337 -0.19 -0.519 -0.525913476664919 -0.515201943981065 -0.0948 -0.1236 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B01 compound treatment -0.577 -0.589 -0.5 0.471 0.34 0.19 0.708 0.701086523335081 0.686807156971367 0.2144 0.2458 3093825 BCB02_000017 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B02 compound treatment 0.161 0.149 0.13 -1.586 -1.72 -0.95 0.357 0.350086523335081 0.34295614276248 -0.2761 -0.2716 3000756 BCB02_000018 CCOC(=O)C1=CCC(N(CCN2CC(=CCC2c3cc4ccccc4[nH]3)C(=O)OCC)C1)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B03 compound treatment 0.838 0.826 0.71 2.0 1.87 0.7 0.586 0.579086523335081 0.567291989639503 1.1403 0.9952 3093826 BCB02_000019 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B04 compound treatment 0.467 0.455 0.39 -0.194 -0.325 -0.18 0.448 0.441086523335081 0.432102702001821 0.3705 0.6088 3000757 BCB02_000020 CC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B05 compound treatment 0.576 0.564 0.48 0.306 0.175 0.1 0.074 0.0670865233350813 0.0657201398533214 0.3723 0.7501 3093827 BCB02_000021 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(s5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B06 compound treatment 3.313 3.3 1.36 2.0 1.87 0.7 3.0 2.99308652333508 1.51491025937478 2.0635 0.9589 3093828 BCB02_000022 Cc1ccc(cc1)[C@@H]2C[C@@H](Sc3ccccc3)[C@@H](CN2S(=O)(=O)c4ccc(C)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B07 compound treatment 0.414 0.402 0.34 0.172 0.0412 0.02 0.31 0.303086523335081 0.296913414364139 0.3831 0.8422 3000758 BCB02_000023 CC(C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B08 compound treatment 1.571 1.56 1.05 1.089 0.958 0.51 1.938 1.93108652333508 1.3103605190272 1.6551 0.944 3093829 BCB02_000024 Cc1ccc(cc1)C2CC=C(CN2S(=O)(=O)c3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B09 compound treatment 1.0 0.988 0.84 -0.61 -0.741 -0.41 2.875 2.86808652333508 1.49606418328817 1.1152 0.6314 3000759 BCB02_000025 CC(CC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(C)o5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B10 compound treatment 0.689 0.677 0.58 4.5 4.37 0.92 -0.292 -0.298913476664919 -0.292825362142269 0.6976 0.6187 3093830 BCB02_000026 Cc1ccc(cc1)S(=O)(=O)N2CC(=CCC2c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B11 compound treatment 0.851 0.839 0.72 0.686 0.555 0.31 0.448 0.441086523335081 0.432102702001821 0.8409 0.9427 3093831 BCB02_000027 OC(Cc1ccccc1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B12 compound treatment 1.982 1.97 1.15 2.184 2.05 0.73 -1.022 -1.02891347666492 -1.00795710109522 0.5027 0.2967 3000760 BCB02_000028 Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B13 compound treatment -0.095 -0.107 -0.09 0.095 -0.0358 -0.02 -0.25 -0.256913476664919 -0.251680796339497 -0.2095 -0.7803 3093832 BCB02_000029 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B14 compound treatment 0.676 0.664 0.57 1.857 1.73 0.68 0.833 0.826086523335081 0.809261221860571 1.1869 0.9898 3093833 BCB02_000030 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B15 compound treatment 3.581 3.57 1.39 -0.324 -0.455 -0.25 3.375 3.36808652333508 1.56569782804543 1.5592 0.7403 3000761 BCB02_000031 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B16 compound treatment -0.647 -0.659 -0.56 2.694 2.56 0.79 1.875 1.86808652333508 1.29402562833708 0.8775 0.5427 3093834 BCB02_000032 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(C#N)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B17 mock treatment -0.593 -0.605 -0.52 0.256 0.125 0.07 0.172 0.165086523335081 0.161724126726458 -0.1653 -0.3026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B18 mock treatment 0.057 0.0451 0.04 0.903 0.772 0.43 0.172 0.165086523335081 0.161724126726458 0.362 0.7905 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B19 mock treatment 0.053 0.0411 0.04 0.419 0.288 0.16 -0.036 -0.0429134766649187 -0.0420394372491786 0.088 0.5224 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B20 mock treatment -0.056 -0.0679 -0.06 -0.333 -0.464 -0.26 0.359 0.352086523335081 0.344915407800708 0.0176 0.0407 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B21 mock treatment 0.031 0.0191 0.02 0.35 0.219 0.12 0.581 0.574086523335081 0.562393827043935 0.4041 0.7021 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B22 mock treatment 0.122 0.11 0.09 -1.538 -1.67 -0.92 0.136 0.129086523335081 0.126457356038367 -0.4051 -0.4329 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B23 mock treatment -0.676 -0.688 -0.59 -0.657 -0.788 -0.44 0.636 0.629086523335081 0.616273615595185 -0.2351 -0.2458 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 B24 mock treatment 0.064 0.0521 0.04 -1.159 -1.29 -0.71 -1.205 -1.21191347666492 -1.18722985209302 -1.0712 -0.7732 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C01 compound treatment 0.679 0.667 0.57 -0.071 -0.202 -0.11 0.852 0.845086523335081 0.82787423972373 0.7429 0.7345 3093835 BCB02_000033 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C02 compound treatment 0.81 0.798 0.68 0.438 0.307 0.17 0.179 0.172086523335081 0.168581554360253 0.5894 0.815 3000762 BCB02_000034 CCOC(=O)/C=C/c1ccccc1OC(=O)C#CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C03 compound treatment 0.243 0.231 0.2 3.0 2.87 0.82 0.385 0.378086523335081 0.370385853297662 0.8009 0.8701 3000763 BCB02_000035 Cc1ccccc1C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C04 compound treatment 0.688 0.676 0.58 1.205 1.07 0.54 0.889 0.882086523335081 0.864120642930935 1.1448 0.9769 3093836 BCB02_000036 CCOC(=O)[C@H]1CC=C2[C@@H]1c3ccccc3OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C05 compound treatment 0.412 0.4 0.34 -0.25 -0.381 -0.21 -0.48 -0.486913476664919 -0.476996275735633 -0.1994 -0.3197 3093837 BCB02_000037 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C06 compound treatment -0.273 -0.285 -0.24 -0.481 -0.612 -0.34 -0.364 -0.370913476664919 -0.363358903518451 -0.5456 -0.9869 3000764 BCB02_000038 CCOC(=O)[C@H]1CC=C2[C@@H]1c3cc(Br)ccc3OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C07 compound treatment 0.231 0.219 0.19 -0.892 -1.02 -0.57 0.379 0.372086523335081 0.36450805818298 -0.0077 -0.011 3093838 BCB02_000039 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C08 compound treatment 0.107 0.0951 0.08 0.548 0.417 0.23 0.522 0.515086523335081 0.50459550841623 0.4714 0.8407 3000765 BCB02_000040 CCOC(=O)/C=C/c1cc(Br)ccc1OC(=O)C#CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C09 compound treatment -0.645 -0.657 -0.56 0.564 0.433 0.24 0.276 0.269086523335081 0.263605908714276 -0.0339 -0.0509 3093839 BCB02_000041 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C10 compound treatment 0.36 0.348 0.3 0.034 -0.0968 -0.05 0.206 0.199086523335081 0.195031632376321 0.2536 0.7046 3000766 BCB02_000042 O=c1oc2ccccc2cc1C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C11 compound treatment -1.552 -1.56 -1.34 -0.595 -0.726 -0.4 -2.033 -2.03991347666492 -1.99836557791911 -2.1574 -0.885 3093840 BCB02_000043 OC(C1CCC=CC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C12 compound treatment 4.771 4.76 1.48 6.444 6.31 1.0 8.6 8.59308652333508 1.89366770066388 2.5276 0.97 3000767 BCB02_000044 Cn1c2C3NC(C(=O)c2c4ccccc14)C(C)(C=C3)C(=O)OCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C13 compound treatment 0.029 0.0171 0.01 0.727 0.596 0.33 1.143 1.13608652333508 1.04164389496581 0.8001 0.7323 3093841 BCB02_000045 CC(=O)n1cc(C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C14 compound treatment 2.244 2.23 1.2 0.55 0.419 0.23 1.368 1.36108652333508 1.13431477507587 1.4833 0.8883 3000768 BCB02_000046 [O-][N+](=O)c1ccccc1S(=O)(=O)N2C3CC=C(C2C(=O)c4c3[nH]c5ccccc45)C(=O)OCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C15 compound treatment 0.588 0.576 0.49 0.308 0.177 0.1 -0.041 -0.0479134766649187 -0.0469375998447468 0.3139 0.6222 3093842 BCB02_000047 CCCCC(CC)C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C16 compound treatment 3.619 3.61 1.39 -0.576 -0.707 -0.39 -0.214 -0.220913476664919 -0.216414025651406 0.4521 0.3097 3093843 BCB02_000048 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C17 mock treatment 0.545 0.533 0.46 -0.7 -0.831 -0.46 0.0 -0.00691347666491874 -0.00677266656108768 -0.0058 -0.009 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C18 mock treatment -0.031 -0.0429 -0.04 -0.059 -0.19 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.0856 -0.7693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C19 mock treatment 0.452 0.44 0.38 -0.375 -0.506 -0.28 -0.385 -0.391913476664919 -0.383931186419838 -0.1658 -0.2736 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C20 mock treatment -0.241 -0.253 -0.22 0.475 0.344 0.19 0.174 0.167086523335081 0.163683391764685 0.0795 0.24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C21 mock treatment 0.289 0.277 0.24 -0.667 -0.798 -0.44 0.345 0.338086523335081 0.331200552533117 0.0735 0.1224 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C22 mock treatment -1.032 -1.04 -0.89 0.478 0.347 0.19 -0.192 -0.198913476664919 -0.194862110230906 -0.5171 -0.5539 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C23 mock treatment -0.61 -0.622 -0.53 0.293 0.162 0.09 -0.194 -0.200913476664919 -0.196821375269133 -0.3689 -0.6426 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 C24 mock treatment 0.061 0.0491 0.04 0.167 0.0362 0.02 0.419 0.412086523335081 0.403693358947526 0.2689 0.6617 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D01 compound treatment 2.686 2.67 1.28 2.053 1.92 0.71 2.188 2.18108652333508 1.3694211744344 1.9373 0.9676 3000769 BCB02_000049 CCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D02 compound treatment 0.679 0.667 0.57 0.469 0.338 0.19 0.968 0.961086523335081 0.941511611940912 0.9808 0.8784 3093844 BCB02_000050 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D03 compound treatment -1.326 -1.34 -1.14 -1.914 -2.04 -1.13 -1.059 -1.06591347666492 -1.04420350430243 -1.9158 -0.9992 3093845 BCB02_000051 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D04 compound treatment 2.063 2.05 1.17 2.405 2.27 0.76 1.41 1.40308652333508 1.14985408732051 1.7749 0.9833 3000770 BCB02_000052 Cc1ccc(cc1)S(=O)(=O)N2C[C@H]([C@@H](C[C@H]2c3ccccc3)Sc4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D05 compound treatment -0.103 -0.115 -0.1 4.613 4.48 0.93 3.333 3.32608652333508 1.5603957158829 1.3799 0.759 3093846 BCB02_000053 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D06 compound treatment 0.677 0.665 0.57 2.364 2.23 0.75 0.844 0.837086523335081 0.820037179570821 1.2357 0.9891 3000771 BCB02_000054 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D07 compound treatment 3.406 3.39 1.37 0.78 0.649 0.36 2.613 2.60608652333508 1.45283703560517 1.8357 0.9054 3092586 BCB02_000055 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D08 compound treatment 0.809 0.797 0.68 1.352 1.22 0.58 1.15 1.14308652333508 1.04479430428187 1.3304 0.9677 3092495 BCB02_000056 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D09 compound treatment 2.871 2.86 1.3 -0.353 -0.484 -0.27 5.156 5.14908652333508 1.7308515466723 1.5973 0.7317 3000772 BCB02_000057 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D10 compound treatment 1.609 1.6 1.06 1.895 1.76 0.68 1.268 1.26108652333508 1.09520717748949 1.6393 0.9813 3092496 BCB02_000058 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D11 compound treatment 4.841 4.83 1.49 1.38 1.25 0.58 1.482 1.47508652333508 1.17537511380179 1.8759 0.9449 3092497 BCB02_000059 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D12 compound treatment 3.5 3.49 1.38 -0.091 -0.222 -0.12 3.211 3.20408652333508 1.54446807519976 1.6165 0.7796 3000773 BCB02_000060 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D13 compound treatment 1.054 1.04 0.87 0.538 0.407 0.23 0.286 0.279086523335081 0.273402233905412 0.7893 0.8414 3092498 BCB02_000061 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D14 compound treatment 2.833 2.82 1.3 3.743 3.61 0.88 2.438 2.43108652333508 1.42072124326497 2.0761 0.9817 3000774 BCB02_000062 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D15 compound treatment 2.944 2.93 1.31 3.895 3.76 0.89 3.03 3.02308652333508 1.51927918970106 2.1474 0.9782 3092499 BCB02_000063 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D16 compound treatment -0.294 -0.306 -0.26 -2.108 -2.24 -1.24 -0.778 -0.784913476664919 -0.768926766431496 -1.3093 -0.8846 3000775 BCB02_000064 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D17 mock treatment -0.552 -0.564 -0.48 0.585 0.454 0.25 0.341 0.334086523335081 0.327282022456662 0.0555 0.0875 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D18 mock treatment 0.103 0.0911 0.08 -0.324 -0.455 -0.25 0.457 0.450086523335081 0.440919394673844 0.1544 0.3008 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D19 mock treatment 0.212 0.2 0.17 0.974 0.843 0.47 -0.032 -0.0389134766649187 -0.038120907172724 0.3458 0.6946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D20 mock treatment 0.667 0.655 0.56 0.707 0.576 0.32 0.5 0.493086523335081 0.48304359299573 0.7862 0.9762 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D21 mock treatment 0.639 0.627 0.54 0.171 0.0402 0.02 0.594 0.587086523335081 0.575129049792412 0.6545 0.832 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D22 mock treatment -0.385 -0.397 -0.34 0.375 0.244 0.13 0.136 0.129086523335081 0.126457356038367 -0.045 -0.1165 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D23 mock treatment -0.5 -0.512 -0.44 0.596 0.465 0.26 -0.239 -0.245913476664919 -0.240904838629247 -0.2434 -0.4331 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 D24 mock treatment 0.366 0.354 0.3 -1.204 -1.33 -0.74 -0.367 -0.373913476664919 -0.366297801075792 -0.4625 -0.5271 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E01 compound treatment 1.071 1.06 0.88 1.839 1.71 0.68 0.522 0.515086523335081 0.50459550841623 1.187 0.9764 3092500 BCB02_000065 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E02 compound treatment 0.0 -0.0119 -0.01 0.8 0.669 0.37 0.474 0.467086523335081 0.457573147498776 0.4718 0.8019 3000776 BCB02_000066 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(CC)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E03 compound treatment 0.543 0.531 0.45 1.114 0.983 0.52 -0.25 -0.256913476664919 -0.251680796339497 0.4144 0.5665 3000847 BCB02_000067 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E04 compound treatment 0.974 0.962 0.82 -0.629 -0.76 -0.42 0.893 0.886086523335081 0.868039173007389 0.7337 0.5789 3000848 BCB02_000068 CCOC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(CC)C2=O)Sc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E05 compound treatment 0.828 0.816 0.7 -0.441 -0.572 -0.32 0.32 0.313086523335081 0.306709739555276 0.3975 0.4818 3000849 BCB02_000069 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E06 compound treatment -0.484 -0.496 -0.42 0.395 0.264 0.15 0.185 0.178086523335081 0.174459349474935 -0.0598 -0.1242 3000850 BCB02_000070 OC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E07 compound treatment -0.742 -0.754 -0.64 2.022 1.89 0.7 3.0 2.99308652333508 1.51491025937478 0.9094 0.5078 3000851 BCB02_000071 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E08 compound treatment -1.0 -1.01 -0.87 3.051 2.92 0.82 1.2 1.19308652333508 1.06676111074173 0.592 0.3696 3092501 BCB02_000072 OC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3)Sc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E09 compound treatment 2.684 2.67 1.28 1.944 1.81 0.69 0.042 0.0350865233350813 0.034371899241685 1.1568 0.7963 3000852 BCB02_000073 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E10 compound treatment 3.241 3.23 1.35 1.344 1.21 0.58 2.25 2.24308652333508 1.38280114319305 1.91 0.9473 3092502 BCB02_000074 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E11 compound treatment 1.0 0.988 0.84 2.109 1.98 0.72 0.786 0.779086523335081 0.76321849346223 1.3428 0.9977 3092503 BCB02_000075 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E12 compound treatment 1.481 1.47 1.02 0.682 0.551 0.3 0.696 0.689086523335081 0.675051566742003 1.1558 0.9156 3000853 BCB02_000076 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E13 compound treatment 1.0 0.988 0.84 0.333 0.202 0.11 0.1 0.0930865233350813 0.0911905853502759 0.605 0.7058 3092504 BCB02_000077 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E14 compound treatment 0.038 0.0261 0.02 0.214 0.0832 0.05 0.55 0.543086523335081 0.532025218951412 0.3466 0.6485 3000854 BCB02_000078 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E15 compound treatment 1.26 1.25 0.95 0.632 0.501 0.28 0.452 0.445086523335081 0.436021232078276 0.9598 0.888 3092505 BCB02_000079 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E16 compound treatment 0.216 0.204 0.17 -1.531 -1.66 -0.92 0.038 0.0310865233350813 0.0304533691652305 -0.4119 -0.4404 3000855 BCB02_000080 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E17 mock treatment 0.37 0.358 0.31 0.302 0.171 0.09 0.68 0.673086523335081 0.659377446436185 0.6121 0.8349 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E18 mock treatment -0.207 -0.219 -0.19 0.714 0.583 0.32 0.037 0.0300865233350813 0.0294737366461168 0.095 0.2542 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E19 mock treatment -0.786 -0.798 -0.68 -1.559 -1.69 -0.93 0.655 0.648086523335081 0.634886633458344 -0.5665 -0.4294 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E20 mock treatment 0.034 0.0221 0.02 -0.806 -0.937 -0.52 0.828 0.821086523335081 0.804363059265003 0.1764 0.1844 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E21 mock treatment 0.583 0.571 0.49 0.163 0.0322 0.02 0.5 0.493086523335081 0.48304359299573 0.5711 0.8312 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E22 mock treatment -0.034 -0.0459 -0.04 -0.189 -0.32 -0.18 -0.036 -0.0429134766649187 -0.0420394372491786 -0.149 -0.8015 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E23 mock treatment -0.929 -0.941 -0.8 0.293 0.162 0.09 0.481 0.474086523335081 0.464430575132571 -0.1446 -0.1549 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 E24 mock treatment 1.125 1.11 0.9 -0.361 -0.492 -0.27 -0.435 -0.441913476664919 -0.432912812375519 0.1116 0.108 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F01 compound treatment 0.375 0.363 0.31 3.714 3.58 0.88 4.0 3.99308652333508 1.63527126832161 1.6288 0.8661 3092506 BCB02_000081 OC(COCc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F02 compound treatment 0.905 0.893 0.76 2.447 2.32 0.76 1.0 0.993086523335081 0.972859852552548 1.4424 0.993 3092507 BCB02_000082 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F03 compound treatment 0.188 0.176 0.15 2.412 2.28 0.76 3.345 3.33808652333508 1.56191979901522 1.4261 0.8184 3000856 BCB02_000083 COc1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F04 compound treatment -0.244 -0.256 -0.22 1.72 1.59 0.65 0.306 0.299086523335081 0.292994884287685 0.4208 0.5612 3092508 BCB02_000084 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F05 compound treatment -0.739 -0.751 -0.64 0.034 -0.0968 -0.05 -0.138 -0.144913476664919 -0.141961954198769 -0.4835 -0.7329 3092509 BCB02_000085 CCCCC(O)C1C=CC2C(N1Nc3ccc(OC)cc3)C(=O)N(C4CCCCC4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F06 compound treatment 1.167 1.16 0.91 2.047 1.92 0.71 1.667 1.66008652333508 1.23517474436917 1.6503 0.9751 3000857 BCB02_000086 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F07 compound treatment 1.407 1.4 1.0 3.351 3.22 0.85 1.674 1.66708652333508 1.23728967511033 1.7813 0.9881 3092510 BCB02_000087 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F08 compound treatment 0.732 0.72 0.62 0.377 0.246 0.14 0.841 0.834086523335081 0.81709828201348 0.9058 0.8776 3000858 BCB02_000088 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(Cl)c(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F09 compound treatment -0.536 -0.548 -0.47 0.514 0.383 0.21 0.393 0.386086523335081 0.378222913450571 0.0702 0.1099 3092511 BCB02_000089 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F10 compound treatment 1.171 1.16 0.92 0.322 0.191 0.11 1.24 1.23308652333508 1.08368576978302 1.2156 0.8543 3000859 BCB02_000090 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F11 compound treatment 0.267 0.255 0.22 2.054 1.92 0.71 0.32 0.313086523335081 0.306709739555276 0.7127 0.8873 3092512 BCB02_000091 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F12 compound treatment 0.722 0.71 0.61 -0.8 -0.931 -0.51 0.608 0.601086523335081 0.588843905060003 0.3936 0.3975 3092513 BCB02_000092 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F13 compound treatment 0.154 0.142 0.12 2.643 2.51 0.78 0.32 0.313086523335081 0.306709739555276 0.6998 0.8229 3000860 BCB02_000093 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F14 compound treatment -1.212 -1.22 -1.05 -0.703 -0.834 -0.46 1.294 1.28708652333508 1.1056748650162 -0.2319 -0.1458 3092514 BCB02_000094 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc3ccccc23)S(=O)(=O)c4ccc(C)cc4)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F15 compound treatment 0.303 0.291 0.25 -0.867 -0.998 -0.55 -0.286 -0.292913476664919 -0.286947567027588 -0.3403 -0.5082 3092515 BCB02_000095 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F16 compound treatment -0.939 -0.951 -0.81 2.073 1.94 0.71 1.083 1.07608652333508 1.01384304321098 0.5272 0.3557 3000861 BCB02_000096 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(F)(F)F)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F17 mock treatment -0.483 -0.495 -0.42 0.5 0.369 0.2 0.241 0.234086523335081 0.229318770545299 0.0059 0.0113 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F18 mock treatment -0.759 -0.771 -0.66 0.647 0.516 0.29 -0.041 -0.0479134766649187 -0.0469375998447468 -0.243 -0.3376 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F19 mock treatment 0.172 0.16 0.14 0.244 0.113 0.06 -0.621 -0.627913476664919 -0.615124460930656 -0.24 -0.3789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F20 mock treatment -0.647 -0.659 -0.56 0.821 0.69 0.38 -0.035 -0.0419134766649187 -0.0410598047300649 -0.1288 -0.1889 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F21 mock treatment 0.179 0.167 0.14 0.579 0.448 0.25 0.5 0.493086523335081 0.48304359299573 0.5044 0.8986 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F22 mock treatment 0.279 0.267 0.23 0.128 -0.00281 0.0 0.407 0.400086523335081 0.391937768718162 0.3573 0.7875 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F23 mock treatment 0.222 0.21 0.18 0.189 0.0582 0.03 -0.207 -0.213913476664919 -0.20955659801761 0.0013 0.0047 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 F24 mock treatment -0.808 -0.82 -0.7 -2.114 -2.24 -1.24 -0.227 -0.233913476664919 -0.229149248399883 -1.2533 -0.8684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G01 compound treatment 1.243 1.23 0.94 1.081 0.95 0.51 1.0 0.993086523335081 0.972859852552548 1.3981 0.9667 3092516 BCB02_000097 CC(C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G02 compound treatment -1.125 -1.14 -0.97 -1.182 -1.31 -0.73 -1.241 -1.24791347666492 -1.22249662278111 -1.6859 -0.979 3000862 BCB02_000098 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2C)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G03 compound treatment 2.909 2.9 1.31 2.31 2.18 0.74 1.314 1.30708652333508 1.11358039205525 1.8282 0.9764 3092587 BCB02_000099 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G04 compound treatment 2.886 2.87 1.31 2.455 2.32 0.76 1.871 1.86408652333508 1.29296668980792 1.9403 0.9755 3000863 BCB02_000100 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)C[Si](C)(C)C)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G05 compound treatment 1.333 1.32 0.97 1.791 1.66 0.67 0.471 0.464086523335081 0.454634249941435 1.2106 0.9564 3092588 BCB02_000101 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G06 compound treatment 0.6 0.588 0.5 1.806 1.68 0.67 1.4 1.39308652333508 1.14619926247526 1.3389 0.9431 3092589 BCB02_000102 CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G07 compound treatment 1.222 1.21 0.94 2.167 2.04 0.73 3.444 3.43708652333508 1.57421694485097 1.868 0.9483 3000864 BCB02_000103 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G08 compound treatment 2.31 2.3 1.22 -0.348 -0.479 -0.26 1.786 1.77908652333508 1.26981679401582 1.282 0.7213 3092590 BCB02_000104 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4cccc(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G09 compound treatment 0.029 0.0171 0.01 4.538 4.41 0.92 1.824 1.81708652333508 1.28032165042819 1.2811 0.8114 3092591 BCB02_000105 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G10 compound treatment 0.515 0.503 0.43 2.475 2.34 0.76 -0.179 -0.185913476664919 -0.182126887482429 0.5849 0.6525 3000865 BCB02_000106 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2I)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G11 compound treatment 2.114 2.1 1.18 3.356 3.23 0.85 2.853 2.84608652333508 1.49263543648434 2.0323 0.9758 3092592 BCB02_000107 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccn5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G12 compound treatment 0.031 0.0191 0.02 1.466 1.34 0.6 3.122 3.11508652333508 1.53232628651008 1.2428 0.7545 3000866 BCB02_000108 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G13 compound treatment 0.371 0.359 0.31 3.032 2.9 0.82 0.32 0.313086523335081 0.306709739555276 0.829 0.8918 3092593 BCB02_000109 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G14 compound treatment -1.226 -1.24 -1.06 1.39 1.26 0.59 -1.448 -1.45491347666492 -1.42528055423763 -1.0952 -0.5857 3000867 BCB02_000110 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G15 compound treatment 0.053 0.0411 0.04 1.813 1.68 0.67 1.417 1.41008652333508 1.15239605289637 1.0731 0.8044 3092594 BCB02_000111 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G16 compound treatment 2.471 2.46 1.24 3.077 2.95 0.83 -0.593 -0.599913476664919 -0.587694750395474 0.8553 0.5332 3092595 BCB02_000112 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(SC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCc5ccccc5)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G17 mock treatment 0.933 0.921 0.79 -0.051 -0.182 -0.1 0.179 0.172086523335081 0.168581554360253 0.4941 0.6087 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G18 mock treatment -0.139 -0.151 -0.13 0.059 -0.0718 -0.04 0.083 0.0760865233350813 0.0745368325253441 -0.0544 -0.3526 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G19 mock treatment 0.276 0.264 0.23 0.943 0.812 0.45 0.167 0.160086523335081 0.15682596413089 0.4801 0.9121 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G20 mock treatment -0.63 -0.642 -0.55 0.105 -0.0258 -0.01 0.5 0.493086523335081 0.48304359299573 -0.0462 -0.0632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G21 mock treatment -0.089 -0.101 -0.09 0.333 0.202 0.11 0.448 0.441086523335081 0.432102702001821 0.2642 0.5812 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G22 mock treatment 0.032 0.0201 0.02 0.667 0.536 0.3 0.0 -0.00691347666491874 -0.00677266656108768 0.1771 0.5965 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G23 mock treatment 0.222 0.21 0.18 0.318 0.187 0.1 0.206 0.199086523335081 0.195031632376321 0.2761 0.9699 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 G24 mock treatment -0.758 -0.77 -0.66 0.841 0.71 0.39 0.316 0.309086523335081 0.302791209478821 0.0213 0.0259 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H01 compound treatment 0.879 0.867 0.74 2.211 2.08 0.73 0.553 0.546086523335081 0.534964116508753 1.1594 0.99 3000868 BCB02_000113 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H02 compound treatment 2.0 1.99 1.15 1.024 0.893 0.49 1.538 1.53108652333508 1.19431160534855 1.6378 0.946 3092596 BCB02_000114 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccc(cc2)C(C)C)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H03 compound treatment 3.6 3.59 1.39 7.652 7.52 1.03 -1.029 -1.03591347666492 -1.01481452872902 0.8115 0.4046 3092597 BCB02_000115 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H04 compound treatment 1.194 1.18 0.92 0.615 0.484 0.27 0.743 0.736086523335081 0.721094295140344 1.1049 0.9184 3000869 BCB02_000116 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccccc2F)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H05 compound treatment -1.393 -1.4 -1.2 0.723 0.592 0.33 0.581 0.574086523335081 0.562393827043935 -0.1799 -0.1317 3092598 BCB02_000117 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H06 compound treatment 1.273 1.26 0.95 2.0 1.87 0.7 -0.553 -0.559913476664919 -0.548509449630928 0.6391 0.4897 3000870 BCB02_000118 CCOC(=O)C1=C[C@@H](CC)N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H07 compound treatment 0.0 -0.0119 -0.01 2.6 2.47 0.78 1.114 1.10708652333508 1.02838807298916 1.0377 0.8043 3000871 BCB02_000119 O=c1cccc(o1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H08 compound treatment 0.054 0.0421 0.04 1.711 1.58 0.65 1.5 1.49308652333508 1.1815459683883 1.08 0.7997 3092599 BCB02_000120 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H09 compound treatment 0.6 0.588 0.5 0.243 0.112 0.06 0.179 0.172086523335081 0.168581554360253 0.4235 0.793 3000872 BCB02_000121 COc1cccc(c1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H10 compound treatment 1.163 1.15 0.91 1.316 1.19 0.57 0.981 0.974086523335081 0.954246834689389 1.4067 0.9781 3092600 BCB02_000122 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H11 compound treatment 0.762 0.75 0.64 0.854 0.723 0.4 0.368 0.361086523335081 0.35373210047273 0.8053 0.9651 1984103 BCB02_000123 Cc1ccc(cc1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H12 compound treatment 0.509 0.497 0.43 1.391 1.26 0.59 2.397 2.39008652333508 1.41277154894193 1.4 0.8817 3092601 BCB02_000124 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H13 compound treatment -0.687 -0.699 -0.6 -1.429 -1.56 -0.86 0.892 0.885086523335081 0.867059540488276 -0.3421 -0.2514 3000873 BCB02_000125 Clc1cccc(c1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H14 compound treatment 1.588 1.58 1.05 2.853 2.72 0.81 1.946 1.93908652333508 1.31238970555037 1.8309 0.9814 3000874 BCB02_000126 Cc1ccc(cc1)[C@@H]2N(CC=C2C(=O)O)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H15 compound treatment 0.588 0.576 0.49 0.184 0.0532 0.03 -0.091 -0.0979134766649187 -0.0959192258004286 0.246 0.4893 3000875 BCB02_000127 Clc1ccccc1c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H16 compound treatment 0.516 0.504 0.43 2.804 2.67 0.8 0.824 0.817086523335081 0.800444529188548 1.1732 0.9685 3092602 BCB02_000128 C[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H17 mock treatment -1.296 -1.31 -1.12 0.209 0.0782 0.04 0.389 0.382086523335081 0.374304383374117 -0.4046 -0.3429 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H18 mock treatment -0.133 -0.145 -0.12 0.611 0.48 0.27 -0.054 -0.0609134766649187 -0.059672822593224 0.0472 0.1581 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H19 mock treatment -1.212 -1.22 -1.05 0.0 -0.131 -0.07 0.412 0.405086523335081 0.39683593131373 -0.4168 -0.3717 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H20 mock treatment 0.195 0.183 0.16 -0.865 -0.996 -0.55 0.578 0.571086523335081 0.559454929486594 0.0957 0.1196 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H21 mock treatment -0.243 -0.255 -0.22 0.064 -0.0668 -0.04 0.5 0.493086523335081 0.48304359299573 0.1317 0.248 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H22 mock treatment 0.523 0.511 0.44 0.275 0.144 0.08 0.35 0.343086523335081 0.336098715128685 0.4924 0.8839 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H23 mock treatment 0.771 0.759 0.65 0.109 -0.0218 -0.01 0.317 0.310086523335081 0.303770841997935 0.5432 0.7578 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 H24 mock treatment 0.386 0.374 0.32 -0.827 -0.958 -0.53 -0.981 -0.987913476664919 -0.967792167811565 -0.6797 -0.5918 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I01 compound treatment 0.357 0.345 0.3 0.464 0.333 0.18 0.476 0.469086523335081 0.459532412537003 0.542 0.9404 3092603 BCB02_000129 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I02 compound treatment 2.25 2.24 1.2 0.27 0.139 0.08 0.962 0.955086523335081 0.93563381682623 1.2799 0.8382 3000947 BCB02_000130 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I03 compound treatment 0.125 0.113 0.1 2.742 2.61 0.79 0.292 0.285086523335081 0.279280029020094 0.6757 0.7973 3000948 BCB02_000131 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I04 compound treatment 0.564 0.552 0.47 -0.405 -0.536 -0.3 -0.538 -0.544913476664919 -0.533814961844224 -0.2066 -0.2677 3000949 BCB02_000132 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4cccc(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I05 compound treatment 2.219 2.21 1.2 0.512 0.381 0.21 0.727 0.720086523335081 0.705420174834526 1.2209 0.868 3000950 BCB02_000133 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I06 compound treatment 1.161 1.15 0.91 3.086 2.96 0.83 1.743 1.73608652333508 1.25761297706224 1.7302 0.9831 3000951 BCB02_000134 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I07 compound treatment 1.148 1.14 0.91 3.161 3.03 0.83 2.333 2.32608652333508 1.40001378162714 1.8132 0.9723 3092604 BCB02_000135 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I08 compound treatment 2.281 2.27 1.21 0.969 0.838 0.46 -0.321 -0.327913476664919 -0.321234705196565 0.7806 0.5848 3000952 BCB02_000136 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I09 compound treatment 0.811 0.799 0.68 -0.773 -0.904 -0.5 -0.37 -0.376913476664919 -0.369236698633133 -0.107 -0.1159 3092605 BCB02_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I10 compound treatment -0.514 -0.526 -0.45 2.625 2.49 0.78 1.96 1.95308652333508 1.31591700431678 0.9516 0.5965 3092606 BCB02_000138 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(F)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I11 compound treatment 0.811 0.799 0.68 1.257 1.13 0.55 0.526 0.519086523335081 0.508514038492685 1.0081 0.992 3000953 BCB02_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I12 compound treatment 0.706 0.694 0.59 -0.258 -0.389 -0.21 1.344 1.33708652333508 1.12520723759265 0.8683 0.673 3092607 BCB02_000140 CCOC(=O)[C@@H]1N([C@@H](CC=C1C(=O)OCC)c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I13 compound treatment 0.517 0.505 0.43 0.286 0.155 0.09 0.44 0.433086523335081 0.424265641848912 0.5438 0.8894 3092678 BCB02_000141 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I14 compound treatment 0.525 0.513 0.44 1.881 1.75 0.68 0.56 0.553086523335081 0.541821544142549 0.9602 0.9841 3000954 BCB02_000142 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I15 compound treatment 0.973 0.961 0.82 1.821 1.69 0.67 0.852 0.845086523335081 0.82787423972373 1.3407 0.9957 3092679 BCB02_000143 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I16 compound treatment 0.27 0.258 0.22 -1.812 -1.94 -1.07 0.393 0.386086523335081 0.378222913450571 -0.2741 -0.2364 3000955 BCB02_000144 CCOC(=O)C1=CC[C@H](N([C@H]1C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I17 mock treatment 0.31 0.298 0.25 -0.212 -0.343 -0.19 0.391 0.384086523335081 0.376263648412344 0.255 0.518 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I18 mock treatment -0.242 -0.254 -0.22 0.3 0.169 0.09 0.815 0.808086523335081 0.791627836516526 0.3857 0.4669 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I19 mock treatment 0.2 0.188 0.16 -0.042 -0.173 -0.1 -0.345 -0.351913476664919 -0.344745885655292 -0.1613 -0.4112 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I20 mock treatment 0.034 0.0221 0.02 -0.562 -0.693 -0.38 -0.517 -0.523913476664919 -0.513242678942837 -0.5064 -0.7906 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I21 mock treatment -1.516 -1.53 -1.31 -0.538 -0.669 -0.37 -0.5 -0.506913476664919 -0.496588926117906 -1.2544 -0.8677 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I22 mock treatment -0.875 -0.887 -0.76 -0.5 -0.631 -0.35 0.182 0.175086523335081 0.171520451917594 -0.5401 -0.6338 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I23 mock treatment -0.526 -0.538 -0.46 -0.375 -0.506 -0.28 -0.714 -0.720913476664919 -0.706230285208224 -0.8347 -0.94 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 I24 mock treatment 0.0 -0.0119 -0.01 0.909 0.778 0.43 0.458 0.451086523335081 0.441899027192958 0.4976 0.8068 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J01 compound treatment 1.16 1.15 0.91 -0.844 -0.975 -0.54 -0.75 -0.756913476664919 -0.741497055896315 -0.2126 -0.1645 3000956 BCB02_000145 CCCc1cccc(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J02 compound treatment -0.486 -0.498 -0.43 0.789 0.658 0.36 0.69 0.683086523335081 0.669173771627321 0.3506 0.4018 3092680 BCB02_000146 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J03 compound treatment 0.75 0.738 0.63 0.063 -0.0678 -0.04 -0.469 -0.475913476664919 -0.466220318025383 0.0736 0.0937 3000957 BCB02_000147 Fc1ccc(cc1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J04 compound treatment 0.912 0.9 0.77 2.111 1.98 0.72 1.063 1.05608652333508 1.0042457637103 1.4386 0.9889 3092681 BCB02_000148 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J05 compound treatment -0.533 -0.545 -0.47 0.394 0.263 0.15 0.071 0.0640865233350812 0.0627812422959805 -0.1488 -0.3023 3000958 BCB02_000149 O=c1cccc(o1)c2ccc(C#N)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J06 compound treatment 2.571 2.56 1.26 3.618 3.49 0.87 2.148 2.14108652333508 1.36053865711811 2.0141 0.9838 3000959 BCB02_000150 CC(C)[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J07 compound treatment -0.036 -0.0479 -0.04 0.324 0.193 0.11 0.5 0.493086523335081 0.48304359299573 0.3169 0.6384 3092682 BCB02_000151 FC(F)(F)c1ccc(cc1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J08 compound treatment 1.775 1.76 1.1 1.264 1.13 0.56 0.655 0.648086523335081 0.634886633458344 1.3242 0.9537 3092683 BCB02_000152 Cc1ccc(cc1)[C@@H]2N([C@@H](C=C2C(=O)O)C(C)(C)C)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J09 compound treatment 0.862 0.85 0.73 -0.138 -0.269 -0.15 0.731 0.724086523335081 0.70933870491098 0.7435 0.7243 3000960 BCB02_000153 FC(F)(F)c1ccccc1c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J10 compound treatment -0.432 -0.444 -0.38 3.4 3.27 0.85 3.44 3.43308652333508 1.5737294362101 1.1818 0.6459 3092684 BCB02_000154 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J11 compound treatment -1.444 -1.46 -1.24 -0.071 -0.202 -0.11 -0.185 -0.191913476664919 -0.18800468259711 -0.8917 -0.7055 3000961 BCB02_000155 O=c1cccc(o1)c2ccc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J12 compound treatment 0.583 0.571 0.49 0.2 0.0692 0.04 0.408 0.401086523335081 0.392917401237276 0.5309 0.8454 3000962 BCB02_000156 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J13 compound treatment -0.586 -0.598 -0.51 0.29 0.159 0.09 0.0 -0.00691347666491874 -0.00677266656108768 -0.2483 -0.4786 3092685 BCB02_000157 O=c1cccc(o1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J14 compound treatment -0.083 -0.0949 -0.08 1.476 1.35 0.61 2.517 2.51008652333508 1.43557176067414 1.1319 0.7254 3092686 BCB02_000158 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J15 compound treatment -0.35 -0.362 -0.31 0.429 0.298 0.16 -0.148 -0.154913476664919 -0.151758279389906 -0.1711 -0.448 3000963 BCB02_000159 O=c1cccc(CCc2ccccc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J16 compound treatment 1.2 1.19 0.93 1.316 1.19 0.57 0.774 0.767086523335081 0.751462903232867 1.2978 0.9815 3092687 BCB02_000160 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J17 mock treatment -0.63 -0.642 -0.55 -1.147 -1.28 -0.71 -0.926 -0.932913476664919 -0.913912379260315 -1.2522 -0.9793 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J18 mock treatment 0.042 0.0301 0.03 0.452 0.321 0.18 -0.929 -0.935913476664919 -0.916851276817656 -0.412 -0.441 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J19 mock treatment -0.2 -0.212 -0.18 0.242 0.111 0.06 0.4 0.393086523335081 0.385080341084367 0.1532 0.3563 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J20 mock treatment -1.062 -1.07 -0.92 0.111 -0.0198 -0.01 -0.086 -0.0929134766649187 -0.0910210632048604 -0.589 -0.6383 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J21 mock treatment -0.375 -0.387 -0.33 -0.024 -0.155 -0.09 0.323 0.316086523335081 0.309648637112617 -0.0616 -0.1336 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J22 mock treatment -0.1 -0.112 -0.1 0.065 -0.0658 -0.04 0.364 0.357086523335081 0.349813570396276 0.1257 0.345 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J23 mock treatment 0.333 0.321 0.27 -1.405 -1.54 -0.85 0.032 0.0250865233350813 0.0245755740505487 -0.3173 -0.3556 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 J24 mock treatment -1.478 -1.49 -1.27 -1.404 -1.53 -0.85 -0.763 -0.769913476664919 -0.754232278644792 -1.6607 -0.9733 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K01 compound treatment -0.179 -0.191 -0.16 -0.906 -1.04 -0.57 0.7 0.693086523335081 0.678970096818457 -0.033 -0.0366 3000964 BCB02_000161 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K02 compound treatment 0.657 0.645 0.55 5.229 5.1 0.96 2.2 2.19308652333508 1.37204708290617 1.6626 0.9442 3092688 BCB02_000162 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccncc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K03 compound treatment 0.2 0.188 0.16 -0.564 -0.695 -0.38 -0.857 -0.863913476664919 -0.846317735441474 -0.6174 -0.6546 3092689 BCB02_000163 CC(C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K04 compound treatment 1.865 1.85 1.12 3.778 3.65 0.88 1.576 1.56908652333508 1.20673450324174 1.8537 0.9917 3000965 BCB02_000164 CCOC(=O)C1=CC[C@H](N([C@H]1C=C(C)C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K05 compound treatment -0.593 -0.605 -0.52 -0.636 -0.767 -0.42 1.56 1.55308652333508 1.20154464363724 0.1504 0.1094 3092690 BCB02_000165 CC(CC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K06 compound treatment 2.935 2.92 1.31 4.657 4.53 0.93 0.161 0.154086523335081 0.150948169016208 1.3814 0.8554 3000966 BCB02_000166 CCOC(=O)C1=CC[C@H](N([C@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K07 compound treatment -0.593 -0.605 -0.52 2.824 2.69 0.8 2.36 2.35308652333508 1.40544891207686 0.9762 0.5745 3092691 BCB02_000167 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K08 compound treatment 2.778 2.77 1.29 3.655 3.52 0.87 2.211 2.20408652333508 1.37443870927551 2.0414 0.983 3092692 BCB02_000168 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K09 compound treatment 1.439 1.43 1.01 3.176 3.05 0.83 3.276 3.26908652333508 1.55305368940077 1.9612 0.9654 3000967 BCB02_000169 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K10 compound treatment 0.5 0.488 0.42 3.257 3.13 0.84 0.71 0.703086523335081 0.688766422009594 1.1244 0.9654 3092693 BCB02_000170 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K11 compound treatment -0.095 -0.107 -0.09 1.236 1.11 0.55 -1.912 -1.91891347666492 -1.87983004310636 -0.8212 -0.4189 3000968 BCB02_000171 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C#N)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K12 compound treatment 1.702 1.69 1.08 2.625 2.49 0.78 0.744 0.737086523335081 0.722073927659458 1.4942 0.9835 3092694 BCB02_000172 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K13 compound treatment 0.643 0.631 0.54 0.5 0.369 0.2 0.48 0.473086523335081 0.463450942613458 0.6969 0.9418 3092695 BCB02_000173 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K14 compound treatment 2.189 2.18 1.19 5.0 4.87 0.95 4.125 4.11808652333508 1.64739446275088 2.186 0.9745 3000969 BCB02_000174 CCOC(=O)C1=CC[C@H](N([C@H]1C=C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K15 compound treatment -0.514 -0.526 -0.45 2.136 2.01 0.72 -0.162 -0.168913476664919 -0.165473134657497 0.0614 0.0709 3092696 BCB02_000175 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K16 compound treatment 1.357 1.35 0.98 1.628 1.5 0.64 0.24 0.233086523335081 0.228339138026185 1.0672 0.8942 3000970 BCB02_000176 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)N(CC)CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K17 mock treatment -1.2 -1.21 -1.04 -0.714 -0.845 -0.47 0.607 0.600086523335081 0.587864272540889 -0.5284 -0.413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K18 mock treatment -0.3 -0.312 -0.27 0.757 0.626 0.35 0.552 0.545086523335081 0.533984483989639 0.3541 0.5133 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K19 mock treatment -0.35 -0.362 -0.31 0.032 -0.0988 -0.05 0.12 0.113086523335081 0.110783235732549 -0.1462 -0.4389 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K20 mock treatment -0.185 -0.197 -0.17 1.154 1.02 0.53 -0.154 -0.160913476664919 -0.157636074504588 0.1159 0.2015 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K21 mock treatment 0.265 0.253 0.22 0.914 0.783 0.43 0.043 0.0360865233350813 0.0353515317607987 0.3953 0.8146 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K22 mock treatment -0.314 -0.326 -0.28 -0.175 -0.306 -0.17 0.207 0.200086523335081 0.196011264895435 -0.1453 -0.382 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K23 mock treatment 0.125 0.113 0.1 0.167 0.0362 0.02 0.462 0.455086523335081 0.445817557269412 0.3248 0.7113 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 K24 mock treatment 0.146 0.134 0.11 0.412 0.281 0.16 0.548 0.541086523335081 0.530065953913185 0.462 0.8189 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L01 compound treatment -0.735 -0.747 -0.64 0.675 0.544 0.3 0.667 0.660086523335081 0.646642223687708 0.1783 0.1862 3000971 BCB02_000177 [O-][N+](=O)c1ccc(cc1)c2cccc(=O)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L02 compound treatment 0.646 0.634 0.54 2.5 2.37 0.77 1.565 1.55808652333508 1.20317279066258 1.4511 0.9504 3092697 BCB02_000178 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L03 compound treatment -0.676 -0.688 -0.59 -0.256 -0.387 -0.21 0.182 0.175086523335081 0.171520451917594 -0.364 -0.5609 3000972 BCB02_000179 O=c1cccc(/C=C/c2ccccc2)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L04 compound treatment -1.031 -1.04 -0.89 -1.512 -1.64 -0.91 -0.472 -0.478913476664919 -0.469159215582724 -1.3099 -0.9658 3092698 BCB02_000180 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccco3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L05 compound treatment 1.276 1.26 0.96 2.906 2.78 0.81 0.677 0.670086523335081 0.656438548878844 1.3983 0.9888 3000973 BCB02_000181 O=c1cccc(o1)c2cccc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L06 compound treatment 2.4 2.39 1.23 -0.66 -0.791 -0.44 2.703 2.69608652333508 1.46829794732666 1.3062 0.6646 3092699 BCB02_000182 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L07 compound treatment 0.854 0.842 0.72 1.37 1.24 0.58 0.5 0.493086523335081 0.48304359299573 1.0307 0.9869 3000974 BCB02_000183 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L08 compound treatment 0.622 0.61 0.52 0.377 0.246 0.14 2.043 2.03608652333508 1.33622777795864 1.1512 0.799 3092700 BCB02_000184 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(Br)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L09 compound treatment 3.487 3.48 1.38 1.614 1.48 0.63 2.302 2.29508652333508 1.3936755513383 1.9658 0.9547 3092701 BCB02_000185 CCOC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L10 compound treatment 3.479 3.47 1.38 5.558 5.43 0.97 -0.641 -0.647913476664919 -0.634717111312928 0.9874 0.549 3000975 BCB02_000186 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)C(C)C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L11 compound treatment -0.694 -0.706 -0.6 -0.341 -0.472 -0.26 -1.128 -1.13491347666492 -1.11179814812127 -1.1409 -0.8833 3092771 BCB02_000187 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccn2)c3ccccn3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L12 compound treatment 4.434 4.42 1.46 4.089 3.96 0.9 4.448 4.44108652333508 1.67646911424664 2.3304 0.9716 3000976 BCB02_000188 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](C=C([C@@H]2c3ccccc3)C(=O)O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L13 compound treatment 1.939 1.93 1.14 0.87 0.739 0.41 1.14 1.13308652333508 1.04028792294517 1.4952 0.9362 3092772 BCB02_000189 COC(=O)c1cccc(c1)[C@@H]2C/C(=C\C(=O)OC(C)C)/O[C@@H](O2)c3cccc(c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L14 compound treatment 1.514 1.5 1.03 3.514 3.38 0.86 2.086 2.07908652333508 1.34636323935715 1.8704 0.9831 3092773 BCB02_000190 CC(C)[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L15 compound treatment 3.27 3.26 1.35 1.286 1.16 0.56 3.061 3.05408652333508 1.52373378456291 1.9851 0.9392 3000977 BCB02_000191 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc(C#N)cc2)c3ccc(C#N)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L16 compound treatment 3.152 3.14 1.34 2.161 2.03 0.72 1.417 1.41008652333508 1.15239605289637 1.8569 0.9724 3092774 BCB02_000192 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L17 mock treatment -0.735 -0.747 -0.64 -1.271 -1.4 -0.77 0.667 0.660086523335081 0.646642223687708 -0.4426 -0.3707 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L18 mock treatment -0.028 -0.0399 -0.03 0.35 0.219 0.12 0.121 0.114086523335081 0.111762868251662 0.1148 0.682 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L19 mock treatment 1.433 1.42 1.01 1.977 1.85 0.7 0.361 0.354086523335081 0.346874672838935 1.1848 0.9302 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L20 mock treatment -0.587 -0.599 -0.51 0.565 0.434 0.24 0.118 0.111086523335081 0.108823970694321 -0.0943 -0.1637 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L21 mock treatment 0.31 0.298 0.25 0.783 0.652 0.36 -0.118 -0.124913476664919 -0.122369303816497 0.2846 0.6213 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L22 mock treatment -0.457 -0.469 -0.4 0.729 0.598 0.33 -0.13 -0.136913476664919 -0.13412489404586 -0.118 -0.22 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L23 mock treatment -0.674 -0.686 -0.59 0.216 0.0852 0.05 -0.235 -0.241913476664919 -0.236986308552792 -0.4482 -0.7067 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 L24 mock treatment 0.644 0.632 0.54 0.383 0.252 0.14 0.115 0.108086523335081 0.10588507313698 0.4537 0.7985 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M01 compound treatment 0.84 0.828 0.71 0.208 0.0772 0.04 0.217 0.210086523335081 0.205807590086571 0.5523 0.7477 3000978 BCB02_000193 CC1(C)[C@H]2C[C@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M02 compound treatment -0.31 -0.322 -0.28 -0.212 -0.343 -0.19 0.0 -0.00691347666491874 -0.00677266656108768 -0.2722 -0.8145 3001047 BCB02_000194 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(c(OC)c4)c5ccc(OCc6ccccc6)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M03 compound treatment 1.512 1.5 1.03 0.077 -0.0538 -0.03 0.625 0.618086523335081 0.605497657884935 0.9279 0.7756 3092775 BCB02_000195 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M04 compound treatment 0.633 0.621 0.53 0.024 -0.107 -0.06 -1.071 -1.07791347666492 -1.05595909453179 -0.3371 -0.2848 3001048 BCB02_000196 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M05 compound treatment 1.0 0.988 0.84 0.781 0.65 0.36 1.045 1.03808652333508 0.995460427290893 1.27 0.9378 3092776 BCB02_000197 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)[N+](=O)[O-])C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M06 compound treatment 1.761 1.75 1.1 -0.279 -0.41 -0.23 0.452 0.445086523335081 0.436021232078276 0.7555 0.6276 3001049 BCB02_000198 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M07 compound treatment 1.244 1.23 0.94 2.526 2.4 0.77 2.091 2.08408652333508 1.34752533157404 1.7678 0.9731 3092777 BCB02_000199 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M08 compound treatment 2.091 2.08 1.17 2.306 2.18 0.74 2.231 2.22408652333508 1.37874972292018 1.9032 0.9723 3092778 BCB02_000200 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(CC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M09 compound treatment 0.063 0.0511 0.04 -1.106 -1.24 -0.68 -0.433 -0.439913476664919 -0.430953547337292 -0.6182 -0.7639 3001050 BCB02_000201 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M10 compound treatment 1.182 1.17 0.92 0.936 0.805 0.44 1.483 1.47608652333508 1.17572007436633 1.4671 0.9416 3001168 BCB02_000202 CCOC(=O)C1=C(N([C@@H](CC1)c2ccccc2)S(=O)(=O)CC[Si](C)(C)C)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M11 compound treatment -0.647 -0.659 -0.56 0.41 0.279 0.15 0.955 0.948086523335081 0.928776389192435 0.3 0.2735 3092779 BCB02_000203 COc1ccc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M12 compound treatment 0.587 0.575 0.49 0.347 0.216 0.12 0.267 0.260086523335081 0.254789216042253 0.5 0.8825 3092780 BCB02_000204 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4cc(Cl)ccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M13 compound treatment 0.423 0.411 0.35 1.517 1.39 0.61 0.16 0.153086523335081 0.149968536497094 0.6445 0.8903 3001169 BCB02_000205 COc1ccc(NN2C3C(C=CC2C(O)C4=CC[C@H](CC4)C(=C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M14 compound treatment 1.2 1.19 0.93 0.08 -0.0508 -0.03 0.318 0.311086523335081 0.304750474517049 0.6951 0.7118 3092781 BCB02_000206 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M15 compound treatment -0.324 -0.336 -0.29 0.432 0.301 0.17 -0.708 -0.714913476664919 -0.700352490093542 -0.4741 -0.6117 3001170 BCB02_000207 COc1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M16 mock treatment 0.063 0.0511 0.04 0.676 0.545 0.3 -0.583 -0.589913476664919 -0.577898425204337 -0.1345 -0.2058 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M17 mock treatment -0.367 -0.379 -0.32 -0.735 -0.866 -0.48 -0.714 -0.720913476664919 -0.706230285208224 -0.871 -0.9546 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M18 mock treatment -0.065 -0.0769 -0.07 -0.727 -0.858 -0.47 0.04 0.0330865233350813 0.0324126342034578 -0.2929 -0.6107 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M19 mock treatment 0.214 0.202 0.17 -0.103 -0.234 -0.13 0.097 0.0900865233350813 0.088251687792935 0.0761 0.3266 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M20 mock treatment 0.0 -0.0119 -0.01 0.917 0.786 0.43 0.0 -0.00691347666491874 -0.00677266656108768 0.2411 0.5546 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M21 mock treatment 0.292 0.28 0.24 -0.432 -0.563 -0.31 -0.679 -0.685913476664919 -0.671943147039247 -0.4292 -0.5515 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M22 mock treatment 0.486 0.474 0.41 0.356 0.225 0.12 -0.221 -0.227913476664919 -0.223271453285201 0.177 0.3693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M23 mock treatment 0.644 0.632 0.54 -0.023 -0.154 -0.09 0.0 -0.00691347666491874 -0.00677266656108768 0.2591 0.4735 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 M24 mock treatment 0.227 0.215 0.18 0.604 0.473 0.26 0.31 0.303086523335081 0.296913414364139 0.4286 0.9823 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N01 compound treatment 0.219 0.207 0.18 1.406 1.28 0.59 0.143 0.136086523335081 0.133314783672162 0.5201 0.8247 3092782 BCB02_000208 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N02 compound treatment 1.484 1.47 1.02 2.4 2.27 0.76 1.292 1.28508652333508 1.10487737469963 1.6651 0.9882 3092783 BCB02_000209 CCC[C@@H]1[C@@H](Sc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N03 compound treatment -0.216 -0.228 -0.19 -0.25 -0.381 -0.21 -0.435 -0.441913476664919 -0.432912812375519 -0.4839 -0.9319 3001171 BCB02_000210 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N04 compound treatment 0.955 0.943 0.81 1.179 1.05 0.53 -1.033 -1.03991347666492 -1.01873305880547 0.1855 0.1321 3092784 BCB02_000211 CCS[C@@H]1[C@@H](CC)N([C@H]([C@@H]1C(=O)O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N05 compound treatment 2.688 2.68 1.28 0.118 -0.0128 -0.01 0.643 0.636086523335081 0.62313104322898 1.093 0.7692 3001172 BCB02_000212 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N06 compound treatment 1.212 1.2 0.93 0.556 0.425 0.23 0.444 0.437086523335081 0.428184171925367 0.9208 0.8753 3092785 BCB02_000213 CCOC1=C2C(N(CC2C3C(C1)C(=O)N(C3=O)c4ccccc4)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N07 compound treatment 3.727 3.72 1.4 0.688 0.557 0.31 1.462 1.45508652333508 1.1684223655128 1.6611 0.8979 3092786 BCB02_000214 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N08 compound treatment -0.92 -0.932 -0.8 1.65 1.52 0.64 1.2 1.19308652333508 1.06676111074173 0.5262 0.3561 3001173 BCB02_000215 CCOC1=C2C(N(CC2n3n(C1)c(=O)n(c4ccccc4)c3=O)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N09 compound treatment -0.742 -0.754 -0.64 -0.026 -0.157 -0.09 0.172 0.165086523335081 0.161724126726458 -0.3288 -0.4906 3092787 BCB02_000216 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2cccc(c2)C(F)(F)F)c3cccc(c3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N10 compound treatment 0.417 0.405 0.35 0.917 0.786 0.43 0.36 0.353086523335081 0.345895040319821 0.6506 0.9939 3001174 BCB02_000217 Cc1ccc(cc1)C2C3C(CN2S(=O)(=O)c4ccc(C)cc4)C5C(CC3=O)C(=O)N(C5=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N11 compound treatment 0.222 0.21 0.18 0.3 0.169 0.09 0.269 0.262086523335081 0.25674848108048 0.306 0.9356 3092788 BCB02_000218 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccccc2C(F)(F)F)c3ccccc3C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N12 compound treatment 0.083 0.0711 0.06 -0.267 -0.398 -0.22 0.786 0.779086523335081 0.76321849346223 0.3488 0.4379 3092789 BCB02_000219 CCN1C(=O)C2CC(=O)C3C(N(CC3C2C1=O)S(=O)(=O)c4ccc(C)cc4)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N13 compound treatment -0.625 -0.637 -0.54 0.038 -0.0928 -0.05 -0.143 -0.149913476664919 -0.146860116794338 -0.4288 -0.7571 3001175 BCB02_000220 CON(C)C(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N14 compound treatment -1.593 -1.6 -1.37 0.269 0.138 0.08 1.0 0.993086523335081 0.972859852552548 -0.1865 -0.1108 3092790 BCB02_000221 CC[C@@H]1[C@@H]2[C@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N15 compound treatment 0.029 0.0171 0.01 -0.2 -0.331 -0.18 0.077 0.0700865233350813 0.0686590374106623 -0.0575 -0.2934 3001176 BCB02_000222 CC(C)OC(=O)CC(=O)CC(O)c1ccc(cc1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N16 mock treatment -0.5 -0.512 -0.44 0.316 0.185 0.1 0.276 0.269086523335081 0.263605908714276 -0.0414 -0.0795 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N17 mock treatment 0.103 0.0911 0.08 0.657 0.526 0.29 0.708 0.701086523335081 0.686807156971367 0.6094 0.8127 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N18 mock treatment 0.781 0.769 0.66 -0.697 -0.828 -0.46 0.111 0.104086523335081 0.101966543060526 0.1745 0.216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N19 mock treatment -0.2 -0.212 -0.18 0.222 0.0912 0.05 0.0 -0.00691347666491874 -0.00677266656108768 -0.0794 -0.422 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N20 mock treatment 0.345 0.333 0.28 -0.906 -1.04 -0.57 0.767 0.760086523335081 0.744605475599071 0.2635 0.2684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N21 mock treatment 0.382 0.37 0.32 0.425 0.294 0.16 -0.393 -0.399913476664919 -0.391768246572747 0.0504 0.0952 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N22 mock treatment 0.453 0.441 0.38 0.273 0.142 0.08 0.519 0.512086523335081 0.501656610858889 0.5528 0.8739 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N23 mock treatment 0.0 -0.0119 -0.01 0.7 0.569 0.31 -0.038 -0.0449134766649187 -0.0439987022874059 0.1503 0.4731 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 N24 mock treatment -0.167 -0.179 -0.15 0.524 0.393 0.22 0.633 0.626086523335081 0.613334718037844 0.3913 0.5853 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O01 compound treatment 1.333 1.32 0.97 0.677 0.546 0.3 0.033 0.0260865233350813 0.0255552065696623 0.7518 0.7365 3092791 BCB02_000223 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O02 compound treatment 2.763 2.75 1.29 4.722 4.59 0.93 3.407 3.40008652333508 1.56967785812624 2.1887 0.9794 3001177 BCB02_000224 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccco3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O03 compound treatment 2.944 2.93 1.31 2.116 1.99 0.72 1.176 1.16908652333508 1.0563327006089 1.7827 0.9732 3092792 BCB02_000225 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)c(OCc5ccccc5)c4)C(=O)N(C6CCCCC6)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O04 compound treatment 0.818 0.806 0.69 3.0 2.87 0.82 0.629 0.622086523335081 0.609416187961389 1.2228 0.9926 3001178 BCB02_000226 CCOC(=O)C1=CC[C@H](N([C@@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O05 compound treatment -0.214 -0.226 -0.19 -1.152 -1.28 -0.71 0.346 0.339086523335081 0.33218018505223 -0.329 -0.408 3092860 BCB02_000227 COc1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O06 compound treatment 0.9 0.888 0.76 0.387 0.256 0.14 0.214 0.207086523335081 0.20286869252923 0.6373 0.7979 3001179 BCB02_000228 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)CC[Si](C)(C)C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O07 compound treatment 1.686 1.67 1.08 -0.794 -0.925 -0.51 0.588 0.581086523335081 0.56925125467773 0.6571 0.4965 3092861 BCB02_000229 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O08 compound treatment 3.0 2.99 1.32 0.091 -0.0398 -0.02 2.405 2.39808652333508 1.41433612470259 1.566 0.8094 3001245 BCB02_000230 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccn3C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O09 compound treatment 0.833 0.821 0.7 -0.333 -0.464 -0.26 -0.687 -0.693913476664919 -0.679780207192156 -0.1351 -0.1337 3092862 BCB02_000231 COc1ccc(NN2C3C(C=CC2C(O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O10 compound treatment -0.556 -0.568 -0.49 -0.786 -0.917 -0.51 3.24 3.23308652333508 1.54832721820367 0.3211 0.1889 3001246 BCB02_000232 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O11 compound treatment 0.721 0.709 0.61 3.278 3.15 0.84 0.059 0.0520865233350813 0.0510256520666168 0.8663 0.8332 3092863 BCB02_000233 Cc1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C5CCCCC5)C3=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O12 compound treatment 0.614 0.602 0.51 -0.191 -0.322 -0.18 -0.239 -0.245913476664919 -0.240904838629247 0.0555 0.0932 3001247 BCB02_000234 CCOC(=O)C1=CCC(NC1)c2cc3ccccc3[nH]2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O13 compound treatment 0.514 0.502 0.43 3.071 2.94 0.83 1.172 1.16508652333508 1.05457407692386 1.3334 0.9481 3092864 BCB02_000235 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O14 compound treatment 2.379 2.37 1.23 0.128 -0.00281 0.0 0.303 0.296086523335081 0.290055986730344 0.8753 0.6939 3001248 BCB02_000236 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3cc4ccccc4[nH]3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O15 compound treatment 0.176 0.164 0.14 0.391 0.26 0.14 0.667 0.660086523335081 0.646642223687708 0.5374 0.7936 3092865 BCB02_000237 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O16 mock treatment -0.097 -0.109 -0.09 0.542 0.411 0.23 0.081 0.0740865233350813 0.0725775674871168 0.1194 0.4661 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O17 mock treatment 0.516 0.504 0.43 -0.146 -0.277 -0.15 -0.138 -0.144913476664919 -0.141961954198769 0.0786 0.1641 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O18 mock treatment -1.786 -1.8 -1.54 0.116 -0.0148 -0.01 0.069 0.0620865233350813 0.0608219772577532 -0.8572 -0.5571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O19 mock treatment 0.679 0.667 0.57 0.5 0.369 0.2 -0.3 -0.306913476664919 -0.300662422295178 0.2736 0.4045 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O20 mock treatment -0.429 -0.441 -0.38 -0.395 -0.526 -0.29 0.643 0.636086523335081 0.62313104322898 -0.0257 -0.0327 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O21 mock treatment 0.033 0.0211 0.02 0.667 0.536 0.3 -0.567 -0.573913476664919 -0.562224304898519 -0.1431 -0.2251 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O22 mock treatment -0.031 -0.0429 -0.04 0.37 0.239 0.13 0.63 0.623086523335081 0.610395820480503 0.4076 0.6515 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O23 mock treatment 0.282 0.27 0.23 -0.486 -0.617 -0.34 0.333 0.326086523335081 0.319444962303753 0.121 0.2322 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 O24 mock treatment 0.25 0.238 0.2 0.56 0.429 0.24 0.475 0.468086523335081 0.458552780017889 0.5192 0.9356 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P01 compound treatment 2.353 2.34 1.22 2.868 2.74 0.81 0.692 0.685086523335081 0.671133036665548 1.5594 0.9676 3001249 BCB02_000238 CC(C)OC(=O)CC(=O)CC(O)c1cccc(c1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P02 compound treatment 2.968 2.96 1.32 -0.946 -1.08 -0.6 -0.154 -0.160913476664919 -0.157636074504588 0.3252 0.2238 3092866 BCB02_000239 CC[C@@H]1[C@H]2[C@@H]([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)CC5C2C(=O)N(CC)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P03 compound treatment -0.212 -0.224 -0.19 1.167 1.04 0.53 -0.175 -0.181913476664919 -0.178208357405974 0.0927 0.1569 3001250 BCB02_000240 CC(C)OC(=O)CC(=O)CC(O)c1cccc(C#N)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P04 compound treatment -1.171 -1.18 -1.01 -0.795 -0.926 -0.51 1.206 1.19908652333508 1.06933567090996 -0.262 -0.1681 3092867 BCB02_000241 CCOC(=O)C1=CC[C@H](N([C@H]1CC)S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P05 compound treatment 0.379 0.367 0.31 0.686 0.555 0.31 0.207 0.200086523335081 0.196011264895435 0.4716 0.9809 3001251 BCB02_000242 CC(C)OC(=O)CC(=O)CC(O)c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P06 compound treatment 0.219 0.207 0.18 3.697 3.57 0.87 1.618 1.61108652333508 1.22008358321418 1.3114 0.8677 3092868 BCB02_000243 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P07 compound treatment -0.3 -0.312 -0.27 0.588 0.457 0.25 -1.429 -1.43591347666492 -1.40666753637447 -0.8202 -0.5642 3001252 BCB02_000244 COC(=O)C1=CCC(CC1)(C=C)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P08 compound treatment 2.176 2.16 1.19 0.154 0.0232 0.01 1.5 1.49308652333508 1.1815459683883 1.3768 0.8209 3092869 BCB02_000245 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P09 compound treatment 2.821 2.81 1.3 -0.448 -0.579 -0.32 0.517 0.510086523335081 0.499697345820662 0.8522 0.5978 3001253 BCB02_000246 COC(=O)/C=C(/CC(O)c1cccc(Cl)c1)\OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P10 compound treatment 2.735 2.72 1.28 4.8 4.67 0.94 1.424 1.41708652333508 1.15492463167628 1.949 0.992 3092870 BCB02_000247 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P11 compound treatment 1.086 1.07 0.88 -0.025 -0.156 -0.09 0.378 0.371086523335081 0.363528425663867 0.6695 0.6988 3001254 BCB02_000248 OC(C/C(=C/C(=O)OCCF)/OCCF)c1cccc(Cl)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P12 compound treatment 3.278 3.27 1.35 4.057 3.93 0.9 3.636 3.62908652333508 1.59674660295495 2.2216 0.9754 3092871 BCB02_000249 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(Br)c2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OCC=C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P13 compound treatment -0.467 -0.479 -0.41 0.0 -0.131 -0.07 0.375 0.368086523335081 0.360589528106526 -0.07 -0.1271 3001255 BCB02_000250 CCO/C(=C\C(=O)OC)/CC(O)c1cccc(Cl)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P14 compound treatment 2.806 2.79 1.29 0.65 0.519 0.29 2.519 2.51208652333508 1.43594000219701 1.7418 0.8913 3092774 BCB02_000251 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P15 compound treatment -0.647 -0.659 -0.56 -1.057 -1.19 -0.66 0.978 0.971086523335081 0.951307937132048 -0.155 -0.1206 3092872 BCB02_000252 FCCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P16 mock treatment 1.244 1.23 0.94 1.0 0.869 0.48 0.111 0.104086523335081 0.101966543060526 0.881 0.8282 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P17 mock treatment 0.267 0.255 0.22 -0.056 -0.187 -0.1 -0.143 -0.149913476664919 -0.146860116794338 -0.0184 -0.0653 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P18 mock treatment 0.541 0.529 0.45 0.528 0.397 0.22 0.387 0.380086523335081 0.372345118335889 0.6029 0.9636 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P19 mock treatment -0.5 -0.512 -0.44 0.5 0.369 0.2 0.063 0.0560865233350813 0.0549441821430714 -0.1032 -0.2123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P20 mock treatment 0.342 0.33 0.28 0.36 0.229 0.13 0.233 0.226086523335081 0.22148171039239 0.364 0.9566 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P21 mock treatment 0.034 0.0221 0.02 0.4 0.269 0.15 0.462 0.455086523335081 0.445817557269412 0.3542 0.753 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P22 mock treatment 0.0 -0.0119 -0.01 0.419 0.288 0.16 0.848 0.841086523335081 0.823955709647276 0.5618 0.6694 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P23 mock treatment -0.03 -0.0419 -0.04 0.6 0.469 0.26 0.294 0.287086523335081 0.281239294058321 0.2914 0.7585 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2088 P24 mock treatment -0.512 -0.524 -0.45 -0.857 -0.988 -0.55 0.0 -0.00691347666491874 -0.00677266656108768 -0.5777 -0.8181 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A01 compound treatment 0.167 0.155 0.13 3.276 3.15 0.84 4.286 4.27908652333508 1.66227205481565 1.523 0.8151 3186889 PK04_093001 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A02 compound treatment 5.161 5.15 1.51 3.423 3.29 0.85 6.091 6.08408652333508 1.78814383169116 2.3973 0.9623 3067555 PK04_093002 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A03 compound treatment 3.036 3.02 1.32 1.633 1.5 0.64 0.565 0.558086523335081 0.546719706738117 1.449 0.9236 3186890 PK04_093003 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A04 compound treatment 5.2 5.19 1.51 5.345 5.21 0.96 0.0 -0.00691347666491874 -0.00677266656108768 1.4237 0.7947 3186891 PK04_093004 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A05 compound treatment 0.116 0.104 0.09 3.2 3.07 0.84 3.741 3.73408652333508 1.60838909050982 1.4631 0.806 3067558 PK04_093005 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A06 compound treatment 3.552 3.54 1.38 3.472 3.34 0.86 4.92 4.91308652333508 1.71397107802388 2.2837 0.9661 3186892 PK04_093006 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A07 compound treatment 3.367 3.36 1.36 1.371 1.24 0.58 2.419 2.41208652333508 1.41705839789435 1.9417 0.9467 3067559 PK04_093007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A08 compound treatment 5.563 5.55 1.53 2.194 2.06 0.73 7.84 7.83308652333508 1.86701939469037 2.384 0.9448 3186893 PK04_093008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A09 compound treatment 8.882 8.87 1.66 9.0 8.87 1.06 10.444 10.4370865233351 1.94594957901642 2.6941 0.973 3186894 PK04_093009 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A10 compound treatment 5.8 5.79 1.55 2.789 2.66 0.8 6.704 6.69708652333508 1.81920233060988 2.4038 0.955 3067560 PK04_093010 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A11 compound treatment 0.02 0.00813 0.01 1.286 1.16 0.56 1.561 1.55408652333508 1.20187073496157 1.0222 0.7705 3186895 PK04_093011 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A12 compound treatment 5.85 5.84 1.55 1.25 1.12 0.55 4.704 4.69708652333508 1.69747391693012 2.1926 0.928 3186896 PK04_093012 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A13 mock treatment 2.545 2.53 1.26 3.333 3.2 0.85 -0.571 -0.577913476664919 -0.566142834974974 0.887 0.5487 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A14 mock treatment 2.375 2.36 1.23 5.417 5.29 0.96 2.75 2.74308652333508 1.47610943275426 2.1169 0.9857 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A15 compound treatment 3.355 3.34 1.36 1.828 1.7 0.67 0.739 0.732086523335081 0.717175765063889 1.5896 0.9459 3067562 PK04_093013 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A16 compound treatment 2.931 2.92 1.31 7.5 7.37 1.03 1.483 1.47608652333508 1.17572007436633 2.0296 0.9952 3186897 PK04_093014 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A17 compound treatment 3.846 3.83 1.41 1.966 1.84 0.7 1.091 1.08408652333508 1.01763459245838 1.8046 0.9627 3067564 PK04_093015 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A18 compound treatment 3.963 3.95 1.42 6.273 6.14 0.99 1.862 1.85508652333508 1.29057431864929 2.1403 0.9897 3186898 PK04_093016 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A19 compound treatment 5.152 5.14 1.51 0.452 0.321 0.18 5.9 5.89308652333508 1.77751940469543 2.0 0.8553 3186899 PK04_093017 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A20 compound treatment 3.767 3.76 1.4 1.8 1.67 0.67 1.357 1.35008652333508 1.13016150980201 1.8496 0.9619 3067604 PK04_093018 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A21 compound treatment 5.419 5.41 1.52 6.972 6.84 1.01 2.5 2.49308652333508 1.43242657201171 2.2932 0.9863 3186900 PK04_093019 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A22 compound treatment 6.129 6.12 1.56 7.853 7.72 1.04 4.296 4.28908652333508 1.66317019081848 2.4603 0.9818 3067607 PK04_093020 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A23 compound treatment 2.267 2.26 1.21 2.351 2.22 0.75 4.333 4.32608652333508 1.6664678799513 2.0923 0.9552 3186901 PK04_093021 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 A24 compound treatment 8.762 8.75 1.66 8.696 8.57 1.05 5.556 5.54908652333508 1.75706585687026 2.5798 0.979 3186902 PK04_093022 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B01 compound treatment 0.344 0.332 0.28 -0.032 -0.163 -0.09 -0.571 -0.577913476664919 -0.566142834974974 -0.2148 -0.3358 3067612 PK04_093023 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B02 compound treatment 2.231 2.22 1.2 -0.409 -0.54 -0.3 2.864 2.85708652333508 1.49435413332144 1.3838 0.7133 3186903 PK04_093024 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B03 compound treatment 2.361 2.35 1.22 1.968 1.84 0.7 2.281 2.27408652333508 1.38932109703899 1.9111 0.966 3067614 PK04_093025 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B04 compound treatment 1.167 1.16 0.91 0.559 0.428 0.24 0.184 0.177086523335081 0.173479716955821 0.7648 0.7963 3186904 PK04_093026 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B05 compound treatment 0.914 0.902 0.77 0.227 0.0962 0.05 0.4 0.393086523335081 0.385080341084367 0.6984 0.8085 3186905 PK04_093027 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B06 compound treatment 2.265 2.25 1.21 5.424 5.29 0.96 2.0 1.99308652333508 1.32583153650287 2.0189 0.9918 3068180 PK04_093028 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B07 compound treatment 2.485 2.47 1.25 2.0 1.87 0.7 3.643 3.63608652333508 1.59753709119814 2.0463 0.9546 3186906 PK04_093029 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B08 compound treatment 2.594 2.58 1.26 2.833 2.7 0.8 3.345 3.33808652333508 1.56191979901522 2.0947 0.9683 3186992 PK04_093030 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B09 compound treatment 0.323 0.311 0.27 1.605 1.47 0.63 -0.033 -0.0399134766649187 -0.0391005396918377 0.4964 0.7219 3068181 PK04_093031 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B10 compound treatment 1.978 1.97 1.15 4.538 4.41 0.92 1.462 1.45508652333508 1.1684223655128 1.8718 0.9948 3186993 PK04_093032 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B11 compound treatment 1.432 1.42 1.01 1.108 0.977 0.51 0.571 0.564086523335081 0.552597501852798 1.1969 0.9513 3068182 PK04_093033 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B12 compound treatment 4.0 3.99 1.43 1.642 1.51 0.64 1.844 1.83708652333508 1.2857486152131 1.9349 0.9562 3186994 PK04_093034 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B13 mock treatment 0.548 0.536 0.46 1.833 1.7 0.67 -0.048 -0.0549134766649187 -0.0537950274785422 0.6231 0.7623 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B14 mock treatment 0.276 0.264 0.23 0.269 0.138 0.08 0.583 0.576086523335081 0.564353092082162 0.5003 0.8166 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B15 compound treatment 0.78 0.768 0.66 0.032 -0.0988 -0.05 0.214 0.207086523335081 0.20286869252923 0.4648 0.674 3068183 PK04_093035 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B16 compound treatment 2.486 2.47 1.25 -0.615 -0.746 -0.41 0.231 0.224086523335081 0.219522445354162 0.6079 0.457 3186995 PK04_093036 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B17 compound treatment 0.486 0.474 0.41 0.225 0.0942 0.05 0.583 0.576086523335081 0.564353092082162 0.59 0.8466 3186996 PK04_093037 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B18 compound treatment 6.778 6.77 1.59 9.5 9.37 1.07 1.88 1.87308652333508 1.2953455702571 2.2832 0.9872 3068184 PK04_093038 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B19 compound treatment -0.719 -0.731 -0.62 -0.385 -0.516 -0.29 0.344 0.337086523335081 0.330220920014003 -0.3347 -0.4392 3186997 PK04_093039 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B20 compound treatment 4.086 4.07 1.43 1.73 1.6 0.66 1.433 1.42608652333508 1.15815617011359 1.875 0.9586 3186998 PK04_093040 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B21 compound treatment 2.912 2.9 1.31 -0.547 -0.678 -0.37 3.094 3.08708652333508 1.52841024968416 1.4217 0.6946 3068185 PK04_093041 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B22 compound treatment 7.065 7.05 1.6 8.75 8.62 1.06 1.308 1.30108652333508 1.11122188986662 2.1755 0.9815 3186999 PK04_093042 CN(C)C(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B23 compound treatment 3.829 3.82 1.41 2.514 2.38 0.77 3.708 3.70108652333508 1.60477898593369 2.185 0.9622 3068186 PK04_093043 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 B24 compound treatment 3.091 3.08 1.33 1.873 1.74 0.68 3.024 3.01708652333508 1.51841000970986 2.0388 0.9565 3187000 PK04_093044 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C01 compound treatment 3.091 3.08 1.33 0.364 0.233 0.13 4.133 4.12608652333508 1.64815283965714 1.7947 0.8455 3187001 PK04_093045 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C02 compound treatment 3.788 3.78 1.41 4.475 4.34 0.92 5.742 5.73508652333508 1.76834568683334 2.3646 0.9691 3068187 PK04_093046 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C03 compound treatment 2.543 2.53 1.25 4.944 4.81 0.94 3.0 2.99308652333508 1.51491025937478 2.1439 0.9827 3187002 PK04_093047 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C04 compound treatment -0.344 -0.356 -0.3 8.528 8.4 1.05 -0.125 -0.131913476664919 -0.129226731450292 0.3567 0.3237 3068188 PK04_093048 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C05 compound treatment 2.2 2.19 1.19 6.263 6.13 0.99 0.077 0.0700865233350813 0.0686590374106623 1.3033 0.8378 3187003 PK04_093049 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C06 compound treatment 2.815 2.8 1.3 4.341 4.21 0.91 3.893 3.88608652333508 1.62446660512604 2.2132 0.9751 3187004 PK04_093050 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C07 compound treatment 0.194 0.182 0.16 4.719 4.59 0.93 4.71 4.70308652333508 1.69794666966784 1.6089 0.8278 3068189 PK04_093051 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C08 compound treatment 0.156 0.144 0.12 2.063 1.93 0.71 2.724 2.71708652333508 1.47180982023909 1.3313 0.8122 3187005 PK04_093052 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C09 compound treatment 0.933 0.921 0.79 3.975 3.84 0.89 1.048 1.04108652333508 0.996934534205089 1.5455 0.9954 3187006 PK04_093053 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C10 compound treatment -0.481 -0.493 -0.42 1.538 1.41 0.62 0.0 -0.00691347666491874 -0.00677266656108768 0.1103 0.1472 3068190 PK04_093054 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C11 mock treatment -0.323 -0.335 -0.29 -0.595 -0.726 -0.4 -0.241 -0.247913476664919 -0.242864103667474 -0.5371 -0.9776 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C12 mock treatment 5.296 5.28 1.52 -0.163 -0.294 -0.16 -0.353 -0.359913476664919 -0.352582945808201 0.5789 0.3696 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C13 compound treatment -0.297 -0.309 -0.26 1.303 1.17 0.57 1.0 0.993086523335081 0.972859852552548 0.7359 0.6366 3187007 PK04_093055 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C14 compound treatment 3.121 3.11 1.34 2.719 2.59 0.79 4.29 4.28308652333508 1.66263166262498 2.188 0.9619 3068191 PK04_093056 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C15 mock treatment 0.333 0.321 0.27 -0.056 -0.187 -0.1 -0.414 -0.420913476664919 -0.412340529474133 -0.1391 -0.2749 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C16 mock treatment 5.333 5.32 1.52 6.464 6.33 1.0 -0.652 -0.658913476664919 -0.645493069023178 1.0822 0.5606 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C17 compound treatment 0.029 0.0171 0.01 1.519 1.39 0.62 -0.333 -0.339913476664919 -0.332990295425929 0.1714 0.245 3187008 PK04_093057 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C18 compound treatment 2.966 2.95 1.32 3.162 3.03 0.83 -0.143 -0.149913476664919 -0.146860116794338 1.156 0.739 3068193 PK04_093058 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C19 compound treatment 2.276 2.26 1.21 2.692 2.56 0.79 -0.812 -0.818913476664919 -0.80223427208136 0.6905 0.418 3187009 PK04_093059 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C20 compound treatment 1.194 1.18 0.92 0.738 0.607 0.34 2.621 2.61408652333508 1.45423898796453 1.5674 0.8927 3187010 PK04_093060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C21 compound treatment 2.033 2.02 1.16 3.974 3.84 0.89 1.821 1.81408652333508 1.2795016158584 1.9244 0.9895 3068197 PK04_093061 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C22 compound treatment 7.345 7.33 1.61 5.744 5.61 0.98 4.8 4.79308652333508 1.70493662394365 2.4783 0.9753 3187011 PK04_093062 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C23 compound treatment 0.0 -0.0119 -0.01 -0.133 -0.264 -0.15 0.296 0.289086523335081 0.283198559096549 0.0735 0.2305 3068199 PK04_093063 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 C24 compound treatment 2.111 2.1 1.18 2.098 1.97 0.72 2.722 2.71508652333508 1.4714768725808 1.9427 0.9637 3187012 PK04_093064 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D01 compound treatment 1.75 1.74 1.1 3.529 3.4 0.86 1.625 1.61808652333508 1.22227072452432 1.8365 0.9903 3187091 PK04_093065 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D02 compound treatment -1.469 -1.48 -1.27 2.879 2.75 0.81 -1.308 -1.31491347666492 -1.28813200156172 -1.0083 -0.5096 3068202 PK04_093066 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D03 compound treatment 0.784 0.772 0.66 4.788 4.66 0.94 2.344 2.33708652333508 1.40223756238921 1.7314 0.9561 3187092 PK04_093067 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D04 compound treatment 2.083 2.07 1.17 4.351 4.22 0.91 3.483 3.47608652333508 1.57893010531067 2.1159 0.9758 3187093 PK04_093068 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D05 compound treatment 0.727 0.715 0.61 -0.405 -0.536 -0.3 0.0 -0.00691347666491874 -0.00677266656108768 0.1782 0.2622 3068220 PK04_093069 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D06 compound treatment 2.323 2.31 1.22 1.886 1.76 0.68 1.276 1.26908652333508 1.0984513107719 1.7317 0.9748 3187094 PK04_093070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D07 compound treatment 1.172 1.16 0.92 -0.778 -0.909 -0.5 1.071 1.06408652333508 1.00810516415977 0.8212 0.5656 3068223 PK04_093071 COC(=O)[C@H]1COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D08 compound treatment -0.167 -0.179 -0.15 1.257 1.13 0.55 1.063 1.05608652333508 1.0042457637103 0.8115 0.7013 3187095 PK04_093072 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D09 compound treatment -0.897 -0.909 -0.78 2.235 2.1 0.73 1.125 1.11808652333508 1.03345529856887 0.5723 0.3848 3068225 PK04_093073 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D10 compound treatment -2.0 -2.01 -1.72 2.036 1.91 0.71 4.906 4.89908652333508 1.71293334925576 0.4039 0.1597 3187096 PK04_093074 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D11 mock treatment 0.576 0.564 0.48 0.128 -0.00281 0.0 -0.229 -0.235913476664919 -0.23110851343811 0.1442 0.2695 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D12 mock treatment -0.158 -0.17 -0.15 -0.049 -0.18 -0.1 -0.233 -0.239913476664919 -0.235027043514565 -0.2769 -0.9432 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D13 compound treatment 0.156 0.144 0.12 -0.714 -0.845 -0.47 0.241 0.234086523335081 0.229318770545299 -0.066 -0.1235 3187097 PK04_093075 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D14 compound treatment 3.088 3.08 1.33 1.514 1.38 0.61 3.036 3.02908652333508 1.52014608604307 2.0008 0.9474 3068228 PK04_093076 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D15 mock treatment 0.158 0.146 0.12 0.742 0.611 0.34 -0.065 -0.0719134766649187 -0.070448780303474 0.2265 0.6172 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D16 mock treatment 0.967 0.955 0.82 0.543 0.412 0.23 1.037 1.03008652333508 0.99150990658142 1.1755 0.901 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D17 compound treatment 1.025 1.01 0.86 -0.14 -0.271 -0.15 -0.844 -0.850913476664919 -0.833582512692996 -0.0734 -0.061 3187098 PK04_093077 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D18 compound treatment 0.767 0.755 0.65 0.175 0.0442 0.02 3.483 3.47608652333508 1.57893010531067 1.2985 0.7611 3187099 PK04_093078 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D19 compound treatment 2.821 2.81 1.3 4.618 4.49 0.93 1.741 1.73408652333508 1.2570369362748 2.0099 0.99 3068229 PK04_093079 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D20 compound treatment 1.645 1.63 1.07 -0.404 -0.535 -0.3 0.677 0.670086523335081 0.656438548878844 0.8256 0.6405 3187100 PK04_093080 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D21 compound treatment 0.313 0.301 0.26 0.952 0.821 0.45 -0.086 -0.0929134766649187 -0.0910210632048604 0.3581 0.6761 3068232 PK04_093081 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D22 compound treatment 2.056 2.04 1.17 1.925 1.79 0.69 1.659 1.65208652333508 1.23274533030036 1.7832 0.9735 3187101 PK04_093082 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D23 compound treatment 0.081 0.0691 0.06 -1.0 -1.13 -0.62 0.622 0.615086523335081 0.602558760327594 0.0212 0.0244 3187102 PK04_093083 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 D24 compound treatment 12.75 12.7 1.74 11.304 11.2 1.1 6.737 6.73008652333508 1.82075605938361 2.6894 0.9789 3068234 PK04_093084 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E01 mock treatment 0.435 0.423 0.36 -0.043 -0.174 -0.1 -0.238 -0.244913476664919 -0.239925206110133 0.0149 0.0335 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E02 mock treatment 0.111 0.0991 0.08 -0.28 -0.411 -0.23 -0.2 -0.206913476664919 -0.202699170383815 -0.1992 -0.6304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E03 compound treatment 3.765 3.75 1.4 4.862 4.73 0.94 4.125 4.11808652333508 1.64739446275088 2.3045 0.9765 3187103 PK04_093085 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E04 compound treatment 4.212 4.2 1.44 5.387 5.26 0.96 2.208 2.20108652333508 1.37378790506635 2.1822 0.9861 3187104 PK04_093086 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E05 compound treatment 2.069 2.06 1.17 2.125 1.99 0.72 2.037 2.03008652333508 1.33479303546558 1.8611 0.972 3068237 PK04_093087 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E06 compound treatment 7.571 7.56 1.62 13.552 13.4 1.12 5.652 5.64508652333508 1.76295481852831 2.6012 0.9837 3187105 PK04_093088 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E07 compound treatment 2.065 2.05 1.17 1.306 1.18 0.57 1.222 1.21508652333508 1.07613880149298 1.6229 0.9624 3068240 PK04_093089 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E08 compound treatment 4.233 4.22 1.45 0.931 0.8 0.44 2.519 2.51208652333508 1.43594000219701 1.9186 0.9204 3187106 PK04_093090 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E09 mock treatment 2.929 2.92 1.31 0.2 0.0692 0.04 4.136 4.12908652333508 1.6484367014776 1.7306 0.8216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E10 mock treatment 1.029 1.02 0.86 1.879 1.75 0.68 4.08 4.07308652333508 1.64308992782453 1.8378 0.9305 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E11 compound treatment 2.366 2.35 1.23 2.513 2.38 0.77 1.242 1.23508652333508 1.08451746567553 1.7777 0.9832 3068242 PK04_093091 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E12 compound treatment 6.857 6.85 1.59 6.467 6.34 1.0 5.692 5.68508652333508 1.7653660021792 2.5164 0.9755 3187107 PK04_093092 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E13 compound treatment 2.44 2.43 1.24 -0.083 -0.214 -0.12 0.308 0.301086523335081 0.294954149325912 0.8168 0.6391 3068264 PK04_093093 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E14 compound treatment 3.846 3.83 1.41 3.269 3.14 0.84 3.81 3.80308652333508 1.61579738904246 2.2343 0.9693 3187108 PK04_093094 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E15 compound treatment 0.395 0.383 0.33 1.1 0.969 0.51 0.32 0.313086523335081 0.306709739555276 0.6613 0.9723 3187109 PK04_093095 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E16 compound treatment 3.667 3.66 1.39 3.086 2.96 0.83 2.542 2.53508652333508 1.44014813818955 2.1142 0.9749 3068267 PK04_093096 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E17 mock treatment 0.038 0.0261 0.02 -0.429 -0.56 -0.31 -0.238 -0.244913476664919 -0.239925206110133 -0.3042 -0.7758 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E18 mock treatment 1.077 1.07 0.88 0.778 0.647 0.36 -0.208 -0.214913476664919 -0.210536230536724 0.5921 0.6094 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E19 compound treatment 3.138 3.13 1.34 6.619 6.49 1.0 -0.203 -0.209913476664919 -0.205638067941156 1.2335 0.7319 3187110 PK04_093097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E20 compound treatment 1.2 1.19 0.93 1.171 1.04 0.53 0.889 0.882086523335081 0.864120642930935 1.341 0.9758 3187111 PK04_093098 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E21 compound treatment 4.563 4.55 1.47 4.857 4.73 0.94 4.222 4.21508652333508 1.65645339574368 2.3476 0.9758 3068269 PK04_093099 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E22 compound treatment 6.75 6.74 1.59 7.265 7.13 1.02 10.478 10.4710865233351 1.94678389954717 2.6316 0.97 3187184 PK04_093100 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E23 compound treatment 0.098 0.0861 0.07 1.048 0.917 0.5 -0.657 -0.663913476664919 -0.650391231618746 -0.0469 -0.0572 3068272 PK04_093101 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 E24 compound treatment 7.463 7.45 1.62 5.241 5.11 0.96 6.5 6.49308652333508 1.80934278491728 2.5297 0.9702 3187185 PK04_093102 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F01 mock treatment -0.241 -0.253 -0.22 2.381 2.25 0.75 0.13 0.123086523335081 0.120579560923685 0.3799 0.4789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F02 mock treatment 0.056 0.0441 0.04 0.267 0.136 0.08 0.125 0.118086523335081 0.115681398328117 0.132 0.9228 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F03 compound treatment 0.359 0.347 0.3 -0.697 -0.828 -0.46 -0.037 -0.0439134766649187 -0.0430190697682922 -0.1176 -0.215 3068274 PK04_093103 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F04 compound treatment 0.514 0.502 0.43 2.25 2.12 0.74 0.241 0.234086523335081 0.229318770545299 0.8058 0.9123 3187186 PK04_093104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F05 compound treatment -0.125 -0.137 -0.12 0.743 0.612 0.34 0.393 0.386086523335081 0.378222913450571 0.3461 0.6646 3068276 PK04_093105 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F06 compound treatment 0.051 0.0391 0.03 -0.086 -0.217 -0.12 2.389 2.38208652333508 1.41120037931016 0.7649 0.5399 3187187 PK04_093106 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F07 compound treatment 0.069 0.0571 0.05 -0.029 -0.16 -0.09 -0.25 -0.256913476664919 -0.251680796339497 -0.1681 -0.6199 3187188 PK04_093107 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F08 compound treatment -0.556 -0.568 -0.49 -0.269 -0.4 -0.22 0.517 0.510086523335081 0.499697345820662 -0.1194 -0.1634 3068278 PK04_093108 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F09 mock treatment 0.355 0.343 0.29 0.853 0.722 0.4 0.345 0.338086523335081 0.331200552533117 0.591 0.9919 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F10 mock treatment 0.439 0.427 0.37 -0.086 -0.217 -0.12 0.5 0.493086523335081 0.48304359299573 0.4206 0.6813 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F11 compound treatment 1.182 1.17 0.92 1.297 1.17 0.56 0.538 0.531086523335081 0.520269628722049 1.1577 0.9659 3187189 PK04_093109 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F12 compound treatment 4.558 4.55 1.47 4.315 4.18 0.91 6.773 6.76608652333508 1.82243837687376 2.4274 0.9661 3068280 PK04_093110 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F13 compound treatment 0.419 0.407 0.35 1.643 1.51 0.64 -0.292 -0.298913476664919 -0.292825362142269 0.4016 0.5113 3187190 PK04_093111 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F14 compound treatment 2.147 2.14 1.18 1.9 1.77 0.69 -0.962 -0.968913476664919 -0.949179149948405 0.5318 0.3193 3187191 PK04_093112 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F15 compound treatment 0.765 0.753 0.64 -0.471 -0.602 -0.33 0.423 0.416086523335081 0.40761188902398 0.4151 0.4992 3068282 PK04_093113 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F16 compound treatment 2.892 2.88 1.31 4.816 4.69 0.94 2.714 2.70708652333508 1.47014189841058 2.1441 0.9842 3187192 PK04_093114 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F17 mock treatment 0.483 0.471 0.4 -0.286 -0.417 -0.23 -0.28 -0.286913476664919 -0.281069771912906 -0.0627 -0.1155 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F18 mock treatment 2.793 2.78 1.29 0.129 -0.00181 0.0 0.258 0.251086523335081 0.24597252337023 0.8875 0.6747 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F19 compound treatment 1.258 1.25 0.95 1.545 1.41 0.62 0.724 0.717086523335081 0.702481277277185 1.3116 0.9835 3187193 PK04_093115 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F20 compound treatment 3.375 3.36 1.36 4.111 3.98 0.9 1.974 1.96708652333508 1.31941439005731 2.0696 0.9851 3068312 PK04_093116 NC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F21 compound treatment 0.971 0.959 0.82 -0.301 -0.432 -0.24 1.407 1.40008652333508 1.14876054765128 0.999 0.6978 3068314 PK04_093117 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F22 compound treatment 3.286 3.27 1.35 7.082 6.95 1.02 6.0 5.99308652333508 1.7831432814587 2.3992 0.9754 3187194 PK04_093118 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F23 compound treatment 0.367 0.355 0.3 1.351 1.22 0.58 0.964 0.957086523335081 0.937593081864457 1.0501 0.9193 3187195 PK04_093119 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 F24 compound treatment 1.588 1.58 1.05 2.795 2.66 0.8 3.372 3.36508652333508 1.56532207640546 1.9736 0.9631 3068317 PK04_093120 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G01 compound treatment -0.187 -0.199 -0.17 1.344 1.21 0.58 -0.161 -0.167913476664919 -0.164493502138383 0.1394 0.2238 3187196 PK04_093121 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G02 compound treatment 3.676 3.66 1.4 1.735 1.6 0.66 3.516 3.50908652333508 1.58286232112967 2.0992 0.9497 3068319 PK04_093122 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G03 mock treatment 0.656 0.644 0.55 0.206 0.0752 0.04 0.077 0.0700865233350813 0.0686590374106623 0.3816 0.6856 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G04 mock treatment 1.444 1.43 1.01 1.484 1.35 0.61 -0.3 -0.306913476664919 -0.300662422295178 0.7609 0.6251 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G05 compound treatment 1.452 1.44 1.01 0.694 0.563 0.31 -0.267 -0.273913476664919 -0.268334549164429 0.6098 0.5577 3187197 PK04_093123 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G06 compound treatment 2.379 2.37 1.23 7.212 7.08 1.02 1.567 1.56008652333508 1.20382243638136 1.9933 0.9968 3187198 PK04_093124 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G07 compound treatment 1.972 1.96 1.15 3.382 3.25 0.85 2.379 2.37208652333508 1.40922707695654 1.9681 0.9805 3068323 PK04_093125 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G08 compound treatment 3.929 3.92 1.42 6.394 6.26 1.0 7.08 7.07308652333508 1.83627128659866 2.4558 0.9721 3187199 PK04_093126 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G09 compound treatment 5.241 5.23 1.51 3.684 3.55 0.87 0.929 0.922086523335081 0.90330594369548 1.9001 0.9656 3068325 PK04_093127 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G10 compound treatment 4.103 4.09 1.43 4.588 4.46 0.93 3.692 3.68508652333508 1.60301265718092 2.2886 0.9771 3187200 PK04_093128 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G11 compound treatment 2.694 2.68 1.28 3.421 3.29 0.85 1.839 1.83208652333508 1.28439834528924 1.9726 0.9847 3187201 PK04_093129 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G12 compound treatment 5.618 5.61 1.54 6.143 6.01 0.99 4.889 4.88208652333508 1.71166754637095 2.4464 0.9771 3068327 PK04_093130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G13 compound treatment 0.941 0.929 0.79 -0.04 -0.171 -0.09 -0.3 -0.306913476664919 -0.300662422295178 0.2306 0.2698 3187202 PK04_093131 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G14 compound treatment -0.029 -0.0409 -0.03 0.514 0.383 0.21 1.595 1.58808652333508 1.21282194375789 0.8023 0.6514 3187203 PK04_093132 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G15 compound treatment -0.448 -0.46 -0.39 -0.517 -0.648 -0.36 0.261 0.254086523335081 0.248911420927571 -0.29 -0.4939 3068330 PK04_093133 COC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G16 compound treatment 4.281 4.27 1.45 4.325 4.19 0.91 -0.48 -0.486913476664919 -0.476996275735633 1.0881 0.6121 3068332 PK04_093134 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G17 compound treatment 0.806 0.794 0.68 1.541 1.41 0.62 1.645 1.63808652333508 1.22846182360087 1.4592 0.951 3187278 PK04_093135 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G18 compound treatment 0.069 0.0571 0.05 -1.065 -1.2 -0.66 5.808 5.80108652333508 1.77222176644698 0.6699 0.354 3187279 PK04_093136 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G19 mock treatment -0.276 -0.288 -0.25 0.125 -0.00581 0.0 -0.154 -0.160913476664919 -0.157636074504588 -0.235 -0.8039 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G20 mock treatment 2.76 2.75 1.29 -0.571 -0.702 -0.39 0.75 0.743086523335081 0.727951722774139 0.9397 0.6146 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G21 compound treatment -1.143 -1.15 -0.99 0.173 0.0422 0.02 2.086 2.07908652333508 1.34636323935715 0.2206 0.1321 3187280 PK04_093137 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G22 compound treatment 3.733 3.72 1.4 5.667 5.54 0.97 3.714 3.70708652333508 1.60543865507702 2.2978 0.9809 3068361 PK04_093138 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G23 compound treatment 1.93 1.92 1.14 3.205 3.07 0.84 2.0 1.99308652333508 1.32583153650287 1.9064 0.9837 3187281 PK04_093139 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 G24 compound treatment 5.571 5.56 1.53 6.154 6.02 0.99 4.229 4.22208652333508 1.65709582985464 2.4136 0.9791 3187282 PK04_093140 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H01 compound treatment -0.094 -0.106 -0.09 -0.576 -0.707 -0.39 0.185 0.178086523335081 0.174459349474935 -0.1771 -0.4049 3068365 PK04_093141 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H02 compound treatment -1.489 -1.5 -1.28 -0.146 -0.277 -0.15 1.576 1.56908652333508 1.20673450324174 -0.1326 -0.075 3187283 PK04_093142 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H03 mock treatment 0.657 0.645 0.55 0.448 0.317 0.18 -0.067 -0.0739134766649187 -0.0724080453417013 0.3779 0.6478 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H04 mock treatment -0.406 -0.418 -0.36 -0.229 -0.36 -0.2 -1.172 -1.17891347666492 -1.15490197896227 -0.9879 -0.8063 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H05 compound treatment 1.156 1.14 0.91 0.829 0.698 0.39 1.455 1.44808652333508 1.16596454789635 1.4215 0.9299 3068368 PK04_093143 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H06 compound treatment 0.879 0.867 0.74 1.846 1.72 0.68 2.267 2.26008652333508 1.38639031562638 1.6192 0.946 3187284 PK04_093144 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H07 compound treatment 1.393 1.38 0.99 -0.071 -0.202 -0.11 -0.868 -0.874913476664919 -0.857093693151724 0.015 0.0114 3187285 PK04_093145 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H08 compound treatment 4.771 4.76 1.48 3.447 3.32 0.86 2.759 2.75208652333508 1.47758545451481 2.2046 0.9742 3068370 PK04_093146 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H09 compound treatment 1.633 1.62 1.07 0.649 0.518 0.29 0.697 0.690086523335081 0.676031199261117 1.171 0.9048 3187286 PK04_093147 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H10 compound treatment 4.459 4.45 1.46 1.769 1.64 0.66 1.267 1.26008652333508 1.09480018743215 1.8595 0.9567 3187287 PK04_093148 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H11 compound treatment 0.405 0.393 0.34 0.459 0.328 0.18 1.5 1.49308652333508 1.1815459683883 0.981 0.79 3068373 PK04_093149 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H12 compound treatment -1.275 -1.29 -1.1 -0.062 -0.193 -0.11 -0.839 -0.845913476664919 -0.828684350097428 -1.1753 -0.8506 3187288 PK04_093150 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H13 compound treatment -0.094 -0.106 -0.09 0.412 0.281 0.16 -0.323 -0.329913476664919 -0.323193970234792 -0.1491 -0.4032 3187289 PK04_093151 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H14 compound treatment 3.73 3.72 1.4 2.324 2.19 0.75 -0.032 -0.0389134766649187 -0.038120907172724 1.2179 0.767 3068375 PK04_093152 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H15 compound treatment -0.886 -0.898 -0.77 -0.756 -0.887 -0.49 1.054 1.04708652333508 0.99987083648768 -0.1489 -0.1101 3187290 PK04_093153 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H16 compound treatment -1.636 -1.65 -1.41 3.128 3.0 0.83 3.061 3.05408652333508 1.52373378456291 0.5457 0.2441 3187291 PK04_093154 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H17 compound treatment 0.743 0.731 0.63 1.475 1.34 0.61 0.781 0.774086523335081 0.758320330866662 1.1485 0.9948 3068378 PK04_093155 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H18 compound treatment -0.406 -0.418 -0.36 -0.057 -0.188 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.2701 -0.7259 3187292 PK04_093156 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H19 mock treatment 0.061 0.0491 0.04 -0.379 -0.51 -0.28 -0.033 -0.0399134766649187 -0.0391005396918377 -0.161 -0.5599 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H20 mock treatment -0.036 -0.0479 -0.04 1.263 1.13 0.56 -0.714 -0.720913476664919 -0.706230285208224 -0.1105 -0.1228 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H21 compound treatment 1.069 1.06 0.87 1.108 0.977 0.51 1.065 1.05808652333508 1.00521319659403 1.382 0.9677 3187293 PK04_093157 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H22 compound treatment 3.902 3.89 1.42 2.432 2.3 0.76 3.152 3.14508652333508 1.53647028829857 2.1439 0.964 3068380 PK04_093158 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H23 compound treatment -0.702 -0.714 -0.61 0.024 -0.107 -0.06 0.854 0.847086523335081 0.829833504761958 0.0926 0.0897 3068402 PK04_093159 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 H24 compound treatment 9.81 9.8 1.68 6.019 5.89 0.99 2.667 2.66008652333508 1.46219454530118 2.3853 0.9784 3187294 PK04_093160 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I01 compound treatment 1.375 1.36 0.99 2.107 1.98 0.72 0.886 0.879086523335081 0.861181745373594 1.4822 0.9917 3068406 PK04_093161 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I02 compound treatment 3.867 3.86 1.41 5.071 4.94 0.95 3.545 3.53808652333508 1.58627653010192 2.2801 0.9798 3187295 PK04_093162 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I03 compound treatment 3.571 3.56 1.39 3.5 3.37 0.86 3.08 3.07308652333508 1.52643445178527 2.1777 0.975 3068409 PK04_093163 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I04 compound treatment 3.286 3.27 1.35 4.0 3.87 0.89 3.417 3.41008652333508 1.57091122290603 2.2052 0.9763 3187296 PK04_093164 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I05 mock treatment 0.786 0.774 0.66 0.484 0.353 0.2 1.13 1.12308652333508 1.03574266900855 1.0928 0.8781 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I06 mock treatment -0.103 -0.115 -0.1 0.433 0.302 0.17 -0.074 -0.0809134766649187 -0.0792654729754967 -0.0061 -0.0289 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I07 compound treatment 1.394 1.38 0.99 0.757 0.626 0.35 0.63 0.623086523335081 0.610395820480503 1.1267 0.9254 3187297 PK04_093165 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I08 compound treatment 7.907 7.9 1.63 8.162 8.03 1.04 3.0 2.99308652333508 1.51491025937478 2.4188 0.9839 3068413 PK04_093166 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I09 compound treatment 5.613 5.6 1.54 2.816 2.69 0.8 1.897 1.89008652333508 1.29980262776322 2.0998 0.9696 3187298 PK04_093167 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I10 compound treatment 8.094 8.08 1.64 10.514 10.4 1.09 8.643 8.63608652333508 1.89507124454695 2.666 0.9768 3187366 PK04_093168 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I11 compound treatment 2.333 2.32 1.22 1.155 1.02 0.53 2.118 2.11108652333508 1.35374276707745 1.7898 0.9437 3068416 PK04_093169 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I12 compound treatment 6.087 6.08 1.56 3.053 2.92 0.82 4.286 4.27908652333508 1.66227205481565 2.3357 0.9638 3187367 PK04_093170 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I13 compound treatment 0.444 0.432 0.37 2.565 2.43 0.78 1.52 1.51308652333508 1.18830835969369 1.347 0.9187 3068419 PK04_093171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I14 compound treatment 4.148 4.14 1.44 3.966 3.84 0.89 0.2 0.193086523335081 0.18915383726164 1.4544 0.8542 3187368 PK04_093172 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I15 compound treatment 0.081 0.0691 0.06 -0.128 -0.259 -0.14 -0.444 -0.450913476664919 -0.441729505047542 -0.3035 -0.6484 3068421 PK04_093173 COC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I16 compound treatment 3.233 3.22 1.35 2.765 2.63 0.8 2.286 2.27908652333508 1.39036238764757 2.0413 0.9746 3187369 PK04_093174 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I17 compound treatment 1.088 1.08 0.88 0.811 0.68 0.38 1.24 1.23308652333508 1.08368576978302 1.3525 0.9343 3068423 PK04_093175 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I18 compound treatment 1.738 1.73 1.09 1.484 1.35 0.61 0.188 0.181086523335081 0.177398247032276 1.0846 0.8584 3187370 PK04_093176 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I19 compound treatment 5.433 5.42 1.53 4.581 4.45 0.93 3.926 3.91908652333508 1.62784250055823 2.3553 0.9751 3187371 PK04_093177 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I20 compound treatment 2.911 2.9 1.31 2.944 2.81 0.81 2.724 2.71708652333508 1.47180982023909 2.0752 0.9738 3068425 PK04_093178 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I21 mock treatment -0.379 -0.391 -0.33 2.138 2.01 0.72 -0.25 -0.256913476664919 -0.251680796339497 0.0784 0.094 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I22 mock treatment 0.581 0.569 0.49 1.138 1.01 0.52 5.444 5.43708652333508 1.75000667784637 1.5928 0.8428 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I23 compound treatment 4.364 4.35 1.46 4.875 4.74 0.94 3.259 3.25208652333508 1.55083051086916 2.2786 0.9799 3187372 PK04_093179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 I24 compound treatment 1.894 1.88 1.13 3.513 3.38 0.86 2.24 2.23308652333508 1.38067412053836 1.9473 0.9827 3068456 PK04_093180 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J01 compound treatment 0.581 0.569 0.49 1.105 0.974 0.51 0.72 0.713086523335081 0.69856274720073 0.9802 0.9864 3187373 PK04_093181 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J02 compound treatment 2.872 2.86 1.3 3.514 3.38 0.86 1.125 1.11808652333508 1.03345529856887 1.8463 0.9858 3187374 PK04_093182 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J03 compound treatment 1.944 1.93 1.14 0.871 0.74 0.41 1.269 1.26208652333508 1.09561383914973 1.5281 0.9348 3068460 PK04_093183 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J04 compound treatment 3.0 2.99 1.32 3.0 2.87 0.82 3.217 3.21008652333508 1.54527035397491 2.1273 0.9708 3187375 PK04_093184 COCCCNC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J05 mock treatment 0.571 0.559 0.48 1.386 1.26 0.59 -0.074 -0.0809134766649187 -0.0792654729754967 0.5685 0.7477 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J06 mock treatment 0.333 0.321 0.27 -0.406 -0.537 -0.3 -0.733 -0.739913476664919 -0.724843303071383 -0.4312 -0.5196 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J07 compound treatment 1.433 1.42 1.01 2.033 1.9 0.71 1.643 1.63608652333508 1.22784653711935 1.6984 0.9771 3187376 PK04_093185 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J08 compound treatment 3.697 3.69 1.4 2.381 2.25 0.75 1.844 1.83708652333508 1.2857486152131 1.9845 0.9712 3068463 PK04_093186 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J09 compound treatment 1.244 1.23 0.94 2.676 2.55 0.79 2.037 2.03008652333508 1.33479303546558 1.77 0.9755 3187377 PK04_093187 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J10 compound treatment 3.75 3.74 1.4 1.427 1.3 0.6 1.333 1.32608652333508 1.12097578885094 1.8008 0.9519 3068465 PK04_093188 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J11 compound treatment 0.532 0.52 0.44 1.333 1.2 0.57 0.862 0.855086523335081 0.837670564914867 1.0714 0.9668 3187378 PK04_093189 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J12 compound treatment 4.538 4.53 1.47 3.512 3.38 0.86 4.133 4.12608652333508 1.64815283965714 2.2965 0.9692 3068467 PK04_093190 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J13 compound treatment -0.935 -0.947 -0.81 0.939 0.808 0.45 0.88 0.873086523335081 0.855303950258912 0.2842 0.2256 3187379 PK04_093191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J14 compound treatment 2.053 2.04 1.17 3.353 3.22 0.85 0.833 0.826086523335081 0.809261221860571 1.6304 0.986 3187380 PK04_093192 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J15 compound treatment 2.176 2.16 1.19 2.182 2.05 0.73 3.036 3.02908652333508 1.52014608604307 1.9851 0.9621 3068470 PK04_093193 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J16 compound treatment -0.765 -0.777 -0.66 3.314 3.18 0.85 -0.148 -0.154913476664919 -0.151758279389906 0.0173 0.0159 3187381 PK04_093194 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J17 compound treatment 1.233 1.22 0.94 2.394 2.26 0.76 0.966 0.959086523335081 0.939552346902685 1.521 0.9951 3187382 PK04_093195 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J18 compound treatment 3.0 2.99 1.32 3.047 2.92 0.82 3.0 2.99308652333508 1.51491025937478 2.1122 0.9727 3068473 PK04_093196 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J19 compound treatment 0.813 0.801 0.69 1.379 1.25 0.58 1.444 1.43708652333508 1.16207636622448 1.4037 0.9549 3187383 PK04_093197 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J20 compound treatment 5.543 5.53 1.53 5.219 5.09 0.96 5.516 5.50908652333508 1.75456850533204 2.449 0.9728 3068475 PK04_093198 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J21 mock treatment 0.0 -0.0119 -0.01 0.079 -0.0518 -0.03 0.077 0.0700865233350813 0.0686590374106623 0.0172 0.2297 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J22 mock treatment 0.805 0.793 0.68 0.085 -0.0458 -0.03 2.0 1.99308652333508 1.32583153650287 1.1424 0.767 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J23 compound treatment 0.196 0.184 0.16 1.641 1.51 0.64 0.966 0.959086523335081 0.939552346902685 1.0028 0.8738 3187384 PK04_093199 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 J24 compound treatment 2.018 2.01 1.16 3.522 3.39 0.86 2.408 2.40108652333508 1.41492114962332 1.9832 0.9811 3068477 PK04_093200 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K01 compound treatment 1.412 1.4 1.0 1.424 1.29 0.59 2.0 1.99308652333508 1.32583153650287 1.6865 0.9559 3187385 PK04_093201 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K02 compound treatment -1.271 -1.28 -1.1 0.542 0.411 0.23 0.387 0.380086523335081 0.372345118335889 -0.2872 -0.2433 3187386 PK04_093202 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K03 compound treatment 2.395 2.38 1.23 3.378 3.25 0.85 3.586 3.57908652333508 1.5910388678717 2.1202 0.9709 3187447 PK04_093203 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K04 compound treatment 2.788 2.78 1.29 3.927 3.8 0.89 1.261 1.25408652333508 1.0923513271821 1.8898 0.9889 3068500 PK04_093204 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K05 compound treatment 0.086 0.0741 0.06 -0.551 -0.682 -0.38 0.258 0.251086523335081 0.24597252337023 -0.0389 -0.0857 3187448 PK04_093205 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K06 compound treatment 2.179 2.17 1.19 4.528 4.4 0.92 4.464 4.45708652333508 1.67783166945253 2.1894 0.9708 3187449 PK04_093206 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K07 mock treatment -0.194 -0.206 -0.18 0.343 0.212 0.12 -0.083 -0.0899134766649188 -0.0880821656475195 -0.0848 -0.3701 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K08 mock treatment 0.862 0.85 0.73 1.306 1.18 0.57 0.696 0.689086523335081 0.675051566742003 1.1366 0.9949 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K09 compound treatment 0.484 0.472 0.4 -0.395 -0.526 -0.29 -0.75 -0.756913476664919 -0.741497055896315 -0.3628 -0.4063 3068503 PK04_093207 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K10 compound treatment 2.677 2.67 1.28 3.2 3.07 0.84 1.786 1.77908652333508 1.26981679401582 1.9525 0.9838 3187450 PK04_093208 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K11 compound treatment 0.756 0.744 0.64 2.615 2.48 0.78 2.0 1.99308652333508 1.32583153650287 1.5836 0.9511 3068506 PK04_093209 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K12 compound treatment 4.633 4.62 1.48 5.25 5.12 0.96 3.861 3.85408652333508 1.62115486343336 2.3401 0.9785 3187451 PK04_093210 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K13 compound treatment 2.176 2.16 1.19 1.108 0.977 0.51 3.515 3.50808652333508 1.58274390404247 1.8975 0.9275 3187452 PK04_093211 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K14 compound treatment 4.111 4.1 1.44 2.146 2.02 0.72 2.414 2.40708652333508 1.41608844546409 2.0634 0.9634 3068509 PK04_093212 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K15 mock treatment 1.088 1.08 0.88 0.167 0.0362 0.02 0.308 0.301086523335081 0.294954149325912 0.6916 0.7428 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K16 mock treatment -0.057 -0.0689 -0.06 0.611 0.48 0.27 -0.25 -0.256913476664919 -0.251680796339497 -0.0261 -0.0704 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K17 compound treatment -0.28 -0.292 -0.25 0.905 0.774 0.43 0.519 0.512086523335081 0.501656610858889 0.3926 0.5568 3187453 PK04_093213 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K18 compound treatment 1.094 1.08 0.89 3.462 3.33 0.86 1.385 1.37808652333508 1.14066463948216 1.6648 0.9913 3187454 PK04_093214 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K19 compound treatment 0.105 0.0931 0.08 0.545 0.414 0.23 -0.882 -0.888913476664919 -0.870808548419315 -0.3246 -0.3591 3068511 PK04_093215 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K20 compound treatment 1.962 1.95 1.15 1.857 1.73 0.68 0.862 0.855086523335081 0.837670564914867 1.5371 0.9769 3187455 PK04_093216 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K21 compound treatment 3.129 3.12 1.34 -0.184 -0.315 -0.17 1.375 1.36808652333508 1.13693947156609 1.3274 0.7529 3068513 PK04_093217 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K22 compound treatment 1.03 1.02 0.86 3.571 3.44 0.87 0.171 0.164086523335081 0.160744494207344 1.0879 0.885 3187456 PK04_093218 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K23 mock treatment 1.969 1.96 1.15 3.303 3.17 0.85 2.464 2.45708652333508 1.42567541919906 1.9736 0.979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 K24 mock treatment 2.962 2.95 1.32 3.71 3.58 0.88 -1.6 -1.60691347666492 -1.57418469714291 0.3557 0.1595 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L01 compound treatment 0.129 0.117 0.1 0.939 0.808 0.45 -0.241 -0.247913476664919 -0.242864103667474 0.1755 0.3386 3187457 PK04_093219 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L02 compound treatment 2.412 2.4 1.23 0.919 0.788 0.44 1.194 1.18708652333508 1.06417363698599 1.5778 0.9358 3068516 PK04_093220 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L03 compound treatment 0.351 0.339 0.29 -0.333 -0.464 -0.26 1.054 1.04708652333508 0.99987083648768 0.5967 0.5566 3187458 PK04_093221 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L04 compound treatment 1.625 1.61 1.06 3.158 3.03 0.83 2.935 2.92808652333508 1.50524251369511 1.9641 0.9711 3187459 PK04_093222 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L05 compound treatment -0.156 -0.168 -0.14 0.395 0.264 0.15 0.267 0.260086523335081 0.254789216042253 0.1485 0.4544 3068518 PK04_093223 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L06 compound treatment 3.886 3.87 1.42 0.125 -0.00581 0.0 2.576 2.56908652333508 1.44628047189598 1.6504 0.8155 3187460 PK04_093224 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L07 mock treatment 1.806 1.79 1.11 -0.853 -0.984 -0.54 2.192 2.18508652333508 1.37029844328042 1.1182 0.6059 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L08 mock treatment -0.455 -0.467 -0.4 0.158 0.0272 0.02 -0.323 -0.329913476664919 -0.323193970234792 -0.4084 -0.7948 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L09 compound treatment 1.179 1.17 0.92 0.773 0.642 0.35 1.267 1.26008652333508 1.09480018743215 1.3677 0.9286 3068520 PK04_093225 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L10 compound treatment -1.651 -1.66 -1.42 1.061 0.93 0.5 -1.842 -1.84891347666492 -1.81125576676841 -1.5783 -0.6698 3187461 PK04_093226 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L11 compound treatment 0.617 0.605 0.52 -0.318 -0.449 -0.25 2.595 2.58808652333508 1.44966235687215 0.9925 0.6366 3187462 PK04_093227 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L12 compound treatment 11.535 11.5 1.72 13.444 13.3 1.12 11.206 11.1990865233351 1.96374254250571 2.7742 0.9765 3187463 PK04_093228 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L13 compound treatment 0.258 0.246 0.21 0.971 0.84 0.46 -0.161 -0.167913476664919 -0.164493502138383 0.2946 0.55 3068543 PK04_093229 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L14 compound treatment 3.353 3.34 1.36 0.297 0.166 0.09 0.731 0.724086523335081 0.70933870491098 1.249 0.8118 3187464 PK04_093230 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L15 mock treatment 0.941 0.929 0.79 1.909 1.78 0.69 2.792 2.78508652333508 1.48294430809075 1.7116 0.9418 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L16 mock treatment -0.067 -0.0789 -0.07 -0.314 -0.445 -0.25 -0.133 -0.139913476664919 -0.137063791603201 -0.26 -0.8983 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L17 compound treatment -0.429 -0.441 -0.38 0.158 0.0272 0.02 -0.636 -0.642913476664919 -0.62981894871736 -0.5726 -0.7799 3068545 PK04_093231 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L18 compound treatment 2.191 2.18 1.19 1.864 1.73 0.68 2.29 2.28308652333508 1.39119338099551 1.8845 0.9641 3187465 PK04_093232 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L19 compound treatment -0.121 -0.133 -0.11 0.222 0.0912 0.05 0.063 0.0560865233350813 0.0549441821430714 -0.0048 -0.0352 3187466 PK04_093233 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L20 compound treatment -0.758 -0.77 -0.66 0.422 0.291 0.16 2.152 2.14508652333508 1.36143600327328 0.4989 0.328 3068547 PK04_093234 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L21 compound treatment 0.3 0.288 0.25 -0.167 -0.298 -0.16 -0.114 -0.120913476664919 -0.118450773740042 -0.0212 -0.0663 3187467 PK04_093235 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L22 compound treatment 3.308 3.3 1.36 2.723 2.59 0.79 4.047 4.04008652333508 1.63989087425509 2.1878 0.9632 3068549 PK04_093236 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L23 mock treatment 0.528 0.516 0.44 -0.174 -0.305 -0.17 -1.171 -1.17791347666492 -1.15392234644316 -0.5087 -0.408 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 L24 mock treatment 3.0 2.99 1.32 3.898 3.77 0.89 2.981 2.97408652333508 1.51211318718529 2.1476 0.9785 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M01 compound treatment 0.946 0.934 0.8 1.645 1.51 0.64 -0.077 -0.0839134766649187 -0.0822043705328377 0.7835 0.7628 3187528 PK04_093237 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M02 compound treatment 5.192 5.18 1.51 4.207 4.08 0.91 4.381 4.37408652333508 1.67068732290075 2.3604 0.972 3187529 PK04_093238 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M03 compound treatment 0.614 0.602 0.51 1.833 1.7 0.67 0.464 0.457086523335081 0.447776822307639 0.9452 0.9851 3068551 PK04_093239 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M04 compound treatment 2.353 2.34 1.22 2.789 2.66 0.8 1.679 1.67208652333508 1.23879420889962 1.8826 0.9829 3187530 PK04_093240 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M05 compound treatment 0.485 0.473 0.4 1.586 1.46 0.63 1.037 1.03008652333508 0.99150990658142 1.1692 0.9414 3068553 PK04_093241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M06 compound treatment 3.226 3.21 1.35 4.636 4.51 0.93 1.815 1.80808652333508 1.27785681288133 2.0523 0.9883 3187531 PK04_093242 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M07 compound treatment 2.724 2.71 1.28 3.528 3.4 0.86 0.964 0.957086523335081 0.937593081864457 1.7795 0.9845 3187532 PK04_093243 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M08 compound treatment 5.771 5.76 1.54 4.886 4.76 0.94 3.967 3.96008652333508 1.63198226744011 2.3767 0.9759 3068555 PK04_093244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M09 mock treatment 1.583 1.57 1.05 0.8 0.669 0.37 0.571 0.564086523335081 0.552597501852798 1.1399 0.916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M10 mock treatment 1.513 1.5 1.03 -0.2 -0.331 -0.18 0.174 0.167086523335081 0.163683391764685 0.5846 0.5513 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M11 compound treatment -0.348 -0.36 -0.31 2.179 2.05 0.73 1.667 1.66008652333508 1.23517474436917 0.9554 0.6517 3187533 PK04_093245 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M12 compound treatment 3.467 3.46 1.37 3.861 3.73 0.89 2.6 2.59308652333508 1.45054704512574 2.1421 0.9801 3187534 PK04_093246 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M13 mock treatment 0.167 0.155 0.13 0.0 -0.131 -0.07 -0.286 -0.292913476664919 -0.286947567027588 -0.1308 -0.4034 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M14 mock treatment 2.292 2.28 1.21 -0.692 -0.823 -0.45 0.5 0.493086523335081 0.48304359299573 0.7161 0.5183 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M15 compound treatment 1.028 1.02 0.86 1.029 0.898 0.49 0.207 0.200086523335081 0.196011264895435 0.8908 0.885 3068558 PK04_093247 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M16 compound treatment 3.706 3.69 1.4 0.806 0.675 0.37 2.258 2.25108652333508 1.38449434207276 1.8223 0.9097 3187535 PK04_093248 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M17 compound treatment 1.143 1.13 0.91 1.241 1.11 0.55 2.682 2.67508652333508 1.46475051571173 1.686 0.9327 3068560 PK04_093249 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M18 compound treatment 5.167 5.16 1.51 5.323 5.19 0.96 3.741 3.73408652333508 1.60838909050982 2.3546 0.9787 3187536 PK04_093250 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M19 compound treatment 2.024 2.01 1.16 2.697 2.57 0.79 0.567 0.560086523335081 0.548678971776344 1.4421 0.9574 3187537 PK04_093251 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M20 compound treatment 3.143 3.13 1.34 1.784 1.65 0.67 1.733 1.72608652333508 1.25472514863912 1.8814 0.9641 3068562 PK04_093252 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M21 compound treatment 3.485 3.47 1.38 2.618 2.49 0.78 1.967 1.96008652333508 1.31766941107837 2.0064 0.9743 3068586 PK04_093253 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M22 compound treatment 7.229 7.22 1.61 2.381 2.25 0.75 3.0 2.99308652333508 1.51491025937478 2.2378 0.9589 3187538 PK04_093254 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M23 compound treatment -0.261 -0.273 -0.23 -0.222 -0.353 -0.19 0.897 0.890086523335081 0.871957703083844 0.2561 0.2774 3068589 PK04_093255 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 M24 compound treatment 2.723 2.71 1.28 5.031 4.9 0.95 3.174 3.16708652333508 1.53947581269481 2.1761 0.9819 3187539 PK04_093256 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N01 compound treatment 1.296 1.28 0.96 0.833 0.702 0.39 1.043 1.03608652333508 0.994475471957123 1.3537 0.942 3187540 PK04_093257 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N02 compound treatment 3.657 3.65 1.39 4.242 4.11 0.91 1.815 1.80808652333508 1.27785681288133 2.0668 0.9853 3187541 PK04_093258 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N03 compound treatment -0.132 -0.144 -0.12 1.5 1.37 0.61 1.5 1.49308652333508 1.1815459683883 0.964 0.7216 3068594 PK04_093259 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CC=C)C3=O)[C@@H](O2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N04 compound treatment 0.585 0.573 0.49 1.73 1.6 0.66 0.607 0.600086523335081 0.587864272540889 1.0014 0.9931 3187542 PK04_093260 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N05 compound treatment -0.606 -0.618 -0.53 -0.771 -0.902 -0.5 -0.581 -0.587913476664919 -0.57593916016611 -0.9253 -0.9982 3068597 PK04_093261 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N06 compound treatment 3.714 3.7 1.4 6.29 6.16 0.99 4.065 4.05808652333508 1.6416403089064 2.3301 0.9809 3187543 PK04_093262 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N07 compound treatment 1.406 1.39 1.0 2.129 2.0 0.72 1.893 1.88608652333508 1.29875815766956 1.7425 0.9735 3187544 PK04_093263 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N08 compound treatment 1.568 1.56 1.05 2.214 2.08 0.73 2.065 2.05808652333508 1.34144528448715 1.8021 0.9726 3068600 PK04_093264 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N09 mock treatment 3.889 3.88 1.42 -0.114 -0.245 -0.14 3.08 3.07308652333508 1.52643445178527 1.6206 0.7768 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N10 mock treatment 0.955 0.943 0.81 0.219 0.0882 0.05 1.042 1.03508652333508 0.993982327172 1.0676 0.8335 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N11 compound treatment 0.732 0.72 0.62 1.2 1.07 0.54 0.821 0.814086523335081 0.797505631631207 1.1273 0.9864 3187545 PK04_093265 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N12 compound treatment 4.259 4.25 1.45 5.229 5.1 0.96 3.745 3.73808652333508 1.60882369489214 2.3163 0.9791 3187546 PK04_093266 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N13 mock treatment 1.806 1.79 1.11 0.704 0.573 0.32 1.409 1.40208652333508 1.14948985003332 1.4875 0.913 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N14 mock treatment 0.545 0.533 0.46 0.1 -0.0308 -0.02 -0.214 -0.220913476664919 -0.216414025651406 0.1284 0.2543 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N15 compound treatment 0.872 0.86 0.74 1.419 1.29 0.59 1.44 1.43308652333508 1.16065456641709 1.4374 0.9603 3068603 PK04_093267 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N16 compound treatment 0.233 0.221 0.19 0.366 0.235 0.13 0.219 0.212086523335081 0.207766855124799 0.3042 0.9826 3187547 PK04_093268 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N17 compound treatment -0.303 -0.315 -0.27 -0.282 -0.413 -0.23 0.107 0.100086523335081 0.0980480129840714 -0.2306 -0.6295 3068605 PK04_093269 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N18 compound treatment 1.667 1.66 1.07 1.872 1.74 0.68 0.968 0.961086523335081 0.941511611940912 1.5574 0.9839 3187548 PK04_093270 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N19 compound treatment -0.065 -0.0769 -0.07 0.636 0.505 0.28 1.097 1.09008652333508 1.0204607731753 0.7124 0.6721 3068607 PK04_093271 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N20 compound treatment 1.474 1.46 1.02 1.245 1.11 0.55 -0.414 -0.420913476664919 -0.412340529474133 0.6691 0.5437 3186297 PK04_093272 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N21 compound treatment -0.4 -0.412 -0.35 0.8 0.669 0.37 0.067 0.0600865233350813 0.0588627122195259 0.0442 0.0859 3186298 PK04_093273 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N22 compound treatment 0.745 0.733 0.63 -0.45 -0.581 -0.32 -0.37 -0.376913476664919 -0.369236698633133 -0.0366 -0.046 3068610 PK04_093274 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N23 compound treatment 0.341 0.329 0.28 1.824 1.69 0.67 0.321 0.314086523335081 0.307689372074389 0.7287 0.9204 3068635 PK04_093275 CC(=O)N1Cc2ccccc2C[C@]3(N=C(O[C@@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 N24 compound treatment 2.417 2.41 1.23 4.745 4.61 0.93 4.791 4.78408652333508 1.70424605884375 2.2358 0.9712 3186299 PK04_093276 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O01 compound treatment 0.906 0.894 0.76 1.406 1.28 0.59 1.2 1.19308652333508 1.06676111074173 1.3982 0.9716 3068638 PK04_093277 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O02 compound treatment 0.667 0.655 0.56 1.064 0.933 0.5 0.339 0.332086523335081 0.325322757418435 0.8001 0.9775 3186300 PK04_093278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O03 compound treatment -0.933 -0.945 -0.81 -0.738 -0.869 -0.48 0.853 0.846086523335081 0.828853872242844 -0.2651 -0.2116 3068640 PK04_093279 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O04 compound treatment 5.353 5.34 1.52 5.022 4.89 0.95 1.673 1.66608652333508 1.23698815656779 2.1391 0.9825 3186301 PK04_093280 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O05 compound treatment -0.094 -0.106 -0.09 1.902 1.77 0.69 1.371 1.36408652333508 1.13544137704264 0.9993 0.7516 3068642 PK04_093281 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O06 compound treatment 2.333 2.32 1.22 4.73 4.6 0.93 0.963 0.956086523335081 0.936613449345344 1.7838 0.9916 3186302 PK04_093282 COCCCNC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O07 compound treatment 2.061 2.05 1.17 0.868 0.737 0.41 0.212 0.205086523335081 0.200909427491003 1.0251 0.8184 3186303 PK04_093283 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O08 compound treatment 2.214 2.2 1.2 2.529 2.4 0.77 2.033 2.02608652333508 1.33383370604383 1.9068 0.9771 3068645 PK04_093284 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O09 compound treatment 0.344 0.332 0.28 0.105 -0.0258 -0.01 0.625 0.618086523335081 0.605497657884935 0.5053 0.7554 3186304 PK04_093285 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O10 compound treatment 2.848 2.84 1.3 5.6 5.47 0.97 1.75 1.74308652333508 1.25962315104519 2.0382 0.9923 3186305 PK04_093286 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O11 mock treatment 0.581 0.569 0.49 0.0 -0.131 -0.07 -0.611 -0.617913476664919 -0.605328135739519 -0.1103 -0.1413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O12 mock treatment 1.276 1.26 0.96 2.472 2.34 0.76 6.833 6.82608652333508 1.82521333147457 2.0467 0.9314 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O13 compound treatment 2.281 2.27 1.21 3.0 2.87 0.82 1.778 1.77108652333508 1.26757218256177 1.9034 0.984 3068648 PK04_093287 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O14 compound treatment 1.083 1.07 0.88 2.372 2.24 0.75 0.441 0.434086523335081 0.425245274368026 1.1886 0.9631 3186306 PK04_093288 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O15 compound treatment 1.528 1.52 1.04 0.75 0.619 0.34 -0.415 -0.421913476664919 -0.413320161993247 0.5572 0.4775 3068650 PK04_093289 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O16 compound treatment 3.394 3.38 1.37 3.87 3.74 0.89 2.656 2.64908652333508 1.46030832483312 2.1435 0.9799 3186307 PK04_093290 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O17 compound treatment -0.282 -0.294 -0.25 -1.016 -1.15 -0.63 -0.656 -0.662913476664919 -0.649411599099633 -0.8859 -0.9409 3186308 PK04_093291 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O18 compound treatment 2.222 2.21 1.2 1.486 1.36 0.61 3.111 3.10408652333508 1.53079345761661 1.9273 0.9459 3068652 PK04_093292 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O19 compound treatment 1.727 1.72 1.09 -0.179 -0.31 -0.17 0.138 0.131086523335081 0.128416621076594 0.6049 0.5443 3186309 PK04_093293 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O20 compound treatment 3.344 3.33 1.36 4.027 3.9 0.9 2.88 2.87308652333508 1.49683863905392 2.1671 0.9795 3068654 PK04_093294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O21 compound treatment 0.424 0.412 0.35 0.946 0.815 0.45 0.727 0.720086523335081 0.705420174834526 0.8708 0.9589 3186310 PK04_093295 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O22 compound treatment 4.167 4.16 1.44 4.564 4.43 0.93 -0.296 -0.302913476664919 -0.296743892218724 1.1941 0.6875 3186311 PK04_093296 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O23 compound treatment 2.182 2.17 1.19 4.676 4.55 0.93 0.375 0.368086523335081 0.360589528106526 1.4336 0.9222 3068656 PK04_093297 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 O24 compound treatment 7.387 7.38 1.61 11.0 10.9 1.09 3.425 3.41808652333508 1.5718943887638 2.4697 0.9866 3186312 PK04_093298 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P01 compound treatment 2.367 2.36 1.23 0.727 0.596 0.33 -0.156 -0.162913476664919 -0.159595339542815 0.8056 0.6299 3186313 PK04_093299 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P02 compound treatment 4.053 4.04 1.43 0.73 0.599 0.33 0.516 0.509086523335081 0.498717713301549 1.3048 0.8416 3186314 PK04_093300 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P03 compound treatment 0.178 0.166 0.14 0.487 0.356 0.2 0.974 0.967086523335081 0.947389407055594 0.7426 0.7593 3067960 PK04_093301 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P04 compound treatment 1.813 1.8 1.11 3.171 3.04 0.83 1.703 1.69608652333508 1.24594575847346 1.8429 0.9873 3186315 PK04_093302 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P05 compound treatment 0.594 0.582 0.5 -0.205 -0.336 -0.19 0.143 0.136086523335081 0.133314783672162 0.2572 0.4696 3186316 PK04_093303 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P06 compound treatment 1.226 1.21 0.94 0.564 0.433 0.24 0.033 0.0260865233350813 0.0255552065696623 0.6939 0.7173 3067963 PK04_093304 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P07 compound treatment 0.387 0.375 0.32 0.421 0.29 0.16 0.581 0.574086523335081 0.562393827043935 0.6025 0.9033 3186317 PK04_093305 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P08 compound treatment 1.364 1.35 0.99 3.548 3.42 0.86 0.029 0.0220865233350813 0.0216366764932078 1.08 0.8242 3186362 PK04_093306 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P09 compound treatment 0.672 0.66 0.56 2.615 2.48 0.78 2.028 2.02108652333508 1.332631340491 1.5461 0.9402 3067965 PK04_093307 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P10 compound treatment 3.083 3.07 1.33 3.122 2.99 0.83 0.511 0.504086523335081 0.49381955070598 1.5325 0.9321 3186363 PK04_093308 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P11 mock treatment 3.543 3.53 1.38 0.257 0.126 0.07 0.657 0.650086523335081 0.636845898496571 1.2061 0.7916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P12 mock treatment 3.444 3.43 1.37 0.167 0.0362 0.02 0.649 0.642086523335081 0.629008838343662 1.1669 0.773 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P13 compound treatment -0.667 -0.679 -0.58 -0.128 -0.259 -0.14 0.759 0.752086523335081 0.736768415446162 0.0077 0.0081 3186364 PK04_093309 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P14 compound treatment 4.419 4.41 1.46 0.263 0.132 0.07 1.897 1.89008652333508 1.29980262776322 1.6353 0.8361 3067968 PK04_093310 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P15 compound treatment 1.317 1.31 0.97 -0.574 -0.705 -0.39 1.282 1.27508652333508 1.10087074633208 0.9704 0.6394 3186365 PK04_093311 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P16 compound treatment 4.735 4.72 1.48 3.689 3.56 0.87 6.757 6.75008652333508 1.82169230074485 2.4119 0.9626 3186366 PK04_093312 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P17 compound treatment 0.212 0.2 0.17 0.0 -0.131 -0.07 0.118 0.111086523335081 0.108823970694321 0.1199 0.5569 3067970 PK04_093313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P18 compound treatment 0.167 0.155 0.13 -0.654 -0.785 -0.43 0.063 0.0560865233350813 0.0549441821430714 -0.1421 -0.311 3186367 PK04_093314 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P19 compound treatment -0.2 -0.212 -0.18 0.125 -0.00581 0.0 -0.312 -0.318913476664919 -0.312418012524542 -0.2868 -0.7942 3067972 PK04_093315 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P20 compound treatment 0.811 0.799 0.68 1.62 1.49 0.64 -1.216 -1.22291347666492 -1.19800580980327 0.0699 0.046 3186368 PK04_093316 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P21 compound treatment 0.778 0.766 0.66 3.171 3.04 0.83 2.611 2.60408652333508 1.4524856842326 1.6985 0.9443 3067974 PK04_093317 CC(=O)N1Cc2ccccc2C[C@@]3(N=C(O[C@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P22 compound treatment 2.216 2.2 1.2 -0.075 -0.206 -0.11 0.98 0.973086523335081 0.953267202170276 1.1763 0.7663 3186369 PK04_093318 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P23 compound treatment 2.978 2.97 1.32 3.244 3.11 0.84 3.326 3.31908652333508 1.55950323452798 2.1461 0.9721 3067976 PK04_093319 CC(=O)N1Cc2ccccc2C[C@@]3(COC(=N3)c4ccc(OCCCO)cc4)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2093 P24 compound treatment 9.14 9.13 1.67 4.885 4.75 0.94 6.226 6.21908652333508 1.79536516143985 2.5421 0.9687 3186370 PK04_093320 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A01 compound treatment 2.387 2.38 1.23 2.519 2.39 0.77 0.68 0.673086523335081 0.659377446436185 1.5348 0.9634 3186371 PK04_094001 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A02 compound treatment 4.68 4.67 1.48 2.667 2.54 0.79 2.619 2.61208652333508 1.45388901676021 2.147 0.9681 3067979 PK04_094002 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A03 compound treatment 0.851 0.839 0.72 1.676 1.55 0.65 0.231 0.224086523335081 0.219522445354162 0.9143 0.9231 3068002 PK04_094003 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A04 compound treatment 0.818 0.806 0.69 0.351 0.22 0.12 0.536 0.529086523335081 0.518310363683821 0.7675 0.8812 3186372 PK04_094004 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A05 compound treatment 6.1 6.09 1.56 6.367 6.24 1.0 2.3 2.29308652333508 1.39326297775426 2.2807 0.9843 3068007 PK04_094005 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A06 compound treatment 5.594 5.58 1.53 4.167 4.04 0.9 2.741 2.73408652333508 1.47462710957176 2.2591 0.9771 3186373 PK04_094006 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A07 compound treatment 3.667 3.66 1.39 7.771 7.64 1.03 5.143 5.13608652333508 1.72995071048947 2.4017 0.9797 3186374 PK04_094007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A08 compound treatment 3.939 3.93 1.42 2.781 2.65 0.8 2.931 2.92408652333508 1.50463834468023 2.1495 0.9693 3068010 PK04_094008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A09 compound treatment 1.707 1.7 1.09 3.818 3.69 0.88 2.655 2.64808652333508 1.46013634989781 1.9791 0.9788 3186375 PK04_094009 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A10 compound treatment 4.235 4.22 1.45 2.147 2.02 0.72 0.577 0.570086523335081 0.55847529696748 1.5742 0.9207 3068013 PK04_094010 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A11 compound treatment 4.023 4.01 1.43 2.783 2.65 0.8 2.741 2.73408652333508 1.47462710957176 2.1366 0.9702 3186376 PK04_094011 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A12 compound treatment 5.956 5.94 1.55 4.909 4.78 0.94 4.074 4.06708652333508 1.64251097504085 2.3888 0.9755 3186377 PK04_094012 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A13 mock treatment 0.28 0.268 0.23 -0.115 -0.246 -0.14 0.1 0.0930865233350813 0.0911905853502759 0.1066 0.3784 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A14 mock treatment 2.833 2.82 1.3 -0.143 -0.274 -0.15 0.381 0.374086523335081 0.366467323221208 0.8735 0.6437 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A15 compound treatment 1.897 1.89 1.13 2.378 2.25 0.75 1.444 1.43708652333508 1.16207636622448 1.7592 0.9837 3068016 PK04_094013 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A16 compound treatment -0.323 -0.335 -0.29 0.1 -0.0308 -0.02 0.581 0.574086523335081 0.562393827043935 0.1495 0.2369 3186378 PK04_094014 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A17 compound treatment 2.862 2.85 1.3 -0.6 -0.731 -0.4 0.833 0.826086523335081 0.809261221860571 0.9857 0.6218 3068018 PK04_094015 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A18 compound treatment 3.433 3.42 1.37 1.722 1.59 0.66 3.407 3.40008652333508 1.56967785812624 2.0759 0.9503 3186379 PK04_094016 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A19 compound treatment 1.667 1.66 1.07 6.341 6.21 1.0 3.607 3.60008652333508 1.59344933109634 2.1158 0.9773 3186380 PK04_094017 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A20 compound treatment 1.939 1.93 1.14 2.943 2.81 0.81 2.167 2.16008652333508 1.36478293844883 1.9167 0.9797 3068020 PK04_094018 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A21 compound treatment 2.73 2.72 1.28 0.954 0.823 0.45 3.964 3.95708652333508 1.63168137900015 1.9456 0.9155 3186381 PK04_094019 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A22 compound treatment 4.606 4.59 1.47 6.758 6.63 1.01 5.16 5.15308652333508 1.7311280710596 2.4325 0.9781 3186437 PK04_094020 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A23 compound treatment 0.473 0.461 0.39 0.796 0.665 0.37 3.769 3.76208652333508 1.61141793476624 1.3702 0.8064 3068021 PK04_094021 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 A24 compound treatment 4.31 4.3 1.45 2.054 1.92 0.71 2.889 2.88208652333508 1.49822821411167 2.1125 0.9588 3186438 PK04_094022 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B01 compound treatment 1.969 1.96 1.15 1.171 1.04 0.53 -0.48 -0.486913476664919 -0.476996275735633 0.694 0.5134 3186439 PK04_094023 CCCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B02 compound treatment -0.425 -0.437 -0.37 1.349 1.22 0.58 -0.667 -0.673913476664919 -0.660187556809883 -0.2636 -0.2766 3089331 PK04_094024 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B03 compound treatment 0.056 0.0441 0.04 0.576 0.445 0.25 0.194 0.187086523335081 0.183276042146958 0.2696 0.8724 3068022 PK04_094025 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B04 compound treatment 1.303 1.29 0.96 0.488 0.357 0.2 -0.567 -0.573913476664919 -0.562224304898519 0.3462 0.3054 3089332 PK04_094026 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B05 compound treatment 0.257 0.245 0.21 0.667 0.536 0.3 0.969 0.962086523335081 0.942491244460026 0.8362 0.828 3186440 PK04_094027 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B06 compound treatment -1.0 -1.01 -0.87 1.59 1.46 0.63 0.821 0.814086523335081 0.797505631631207 0.3245 0.2431 3000708 PK04_094028 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B07 compound treatment 0.128 0.116 0.1 0.839 0.708 0.39 0.167 0.160086523335081 0.15682596413089 0.3738 0.863 3068023 PK04_094029 CN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B08 compound treatment 0.639 0.627 0.54 0.526 0.395 0.22 0.667 0.660086523335081 0.646642223687708 0.809 0.9321 3089333 PK04_094030 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B09 compound treatment -0.1 -0.112 -0.1 -0.095 -0.226 -0.12 1.212 1.20508652333508 1.07189741918072 0.4916 0.4538 3186441 PK04_094031 CN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B10 compound treatment 0.957 0.945 0.81 -0.861 -0.992 -0.55 0.269 0.262086523335081 0.25674848108048 0.2984 0.2955 3089654 PK04_094032 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B11 compound treatment 0.262 0.25 0.21 1.763 1.63 0.66 0.5 0.493086523335081 0.48304359299573 0.7848 0.9263 3186442 PK04_094033 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B12 compound treatment -1.4 -1.41 -1.21 0.863 0.732 0.4 1.104 1.09708652333508 1.02373922956929 0.1277 0.0781 3089334 PK04_094034 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B13 mock treatment 0.455 0.443 0.38 -0.393 -0.524 -0.29 0.292 0.285086523335081 0.279280029020094 0.2129 0.3852 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B14 mock treatment 0.057 0.0451 0.04 0.281 0.15 0.08 -0.074 -0.0809134766649187 -0.0792654729754967 0.0244 0.2018 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B15 compound treatment 1.435 1.42 1.01 -0.706 -0.837 -0.46 1.667 1.66008652333508 1.23517474436917 1.0281 0.6193 3068024 PK04_094035 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B16 compound treatment -1.032 -1.04 -0.89 -0.471 -0.602 -0.33 -0.233 -0.239913476664919 -0.235027043514565 -0.843 -0.8593 3000709 PK04_094036 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B17 compound treatment 0.71 0.698 0.6 -0.265 -0.396 -0.22 1.148 1.14108652333508 1.04389611255888 0.8211 0.6718 3186443 PK04_094037 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B18 compound treatment -0.889 -0.901 -0.77 1.927 1.8 0.69 -0.724 -0.730913476664919 -0.71602661039936 -0.4598 -0.3655 3089363 PK04_094038 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B19 compound treatment -0.649 -0.661 -0.57 1.219 1.09 0.54 0.207 0.200086523335081 0.196011264895435 0.1012 0.1251 3068025 PK04_094039 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B20 compound treatment 1.036 1.02 0.86 1.2 1.07 0.54 -0.531 -0.537913476664919 -0.526957534210428 0.5041 0.4405 3089652 PK04_094040 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B21 compound treatment 0.167 0.155 0.13 2.242 2.11 0.74 2.0 1.99308652333508 1.32583153650287 1.2669 0.8323 3186444 PK04_094041 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B22 compound treatment 0.405 0.393 0.34 1.224 1.09 0.55 0.074 0.0670865233350813 0.0657201398533214 0.5471 0.8491 3089653 PK04_094042 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B23 compound treatment -0.075 -0.0869 -0.07 0.175 0.0442 0.02 0.926 0.919086523335081 0.900367046138139 0.491 0.5433 3186445 PK04_094043 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 B24 compound treatment -1.83 -1.84 -1.57 0.508 0.377 0.21 0.4 0.393086523335081 0.385080341084367 -0.5666 -0.3466 3089657 PK04_094044 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C01 compound treatment 1.727 1.72 1.09 1.563 1.43 0.62 1.267 1.26008652333508 1.09480018743215 1.6222 0.9733 3068026 PK04_094045 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C02 compound treatment 2.353 2.34 1.22 1.286 1.16 0.56 0.448 0.441086523335081 0.432102702001821 1.2798 0.9055 3068051 PK04_094046 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C03 compound treatment 1.216 1.2 0.93 0.028 -0.103 -0.06 1.529 1.52208652333508 1.1913196922768 1.1938 0.7883 3068052 PK04_094047 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C04 compound treatment 3.111 3.1 1.33 2.742 2.61 0.79 4.0 3.99308652333508 1.63527126832161 2.1729 0.9636 3068053 PK04_094048 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C05 compound treatment 2.5 2.49 1.25 2.275 2.14 0.74 1.536 1.52908652333508 1.19364840383979 1.837 0.9777 3068054 PK04_094049 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C06 compound treatment 0.805 0.793 0.68 -0.722 -0.853 -0.47 3.071 3.06408652333508 1.52515796295797 1.0 0.5766 3186446 PK04_094050 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C07 compound treatment 1.824 1.81 1.11 -0.524 -0.655 -0.36 2.111 2.10408652333508 1.35214014349079 1.2152 0.6792 3068055 PK04_094051 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C08 compound treatment 1.767 1.76 1.1 2.514 2.38 0.77 2.28 2.27308652333508 1.38911249807664 1.8817 0.9739 3186447 PK04_094052 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C09 compound treatment 2.588 2.58 1.26 5.286 5.16 0.96 3.972 3.96508652333508 1.63248304508817 2.2244 0.9777 3068056 PK04_094053 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C10 compound treatment 1.067 1.06 0.87 0.81 0.679 0.38 1.353 1.34608652333508 1.12864244330419 1.373 0.9302 3186448 PK04_094054 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C11 mock treatment 0.531 0.519 0.44 -0.361 -0.492 -0.27 -0.138 -0.144913476664919 -0.141961954198769 0.0174 0.0323 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C12 mock treatment 0.367 0.355 0.3 0.195 0.0642 0.04 2.667 2.66008652333508 1.46219454530118 1.04 0.6962 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C13 compound treatment -0.5 -0.512 -0.44 -1.903 -2.03 -1.12 1.523 1.51608652333508 1.18931430726134 -0.215 -0.1269 3186449 PK04_094055 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C14 compound treatment 0.242 0.23 0.2 3.282 3.15 0.84 0.933 0.926086523335081 0.907224473771935 1.1243 0.8964 3068057 PK04_094056 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C15 mock treatment -0.875 -0.887 -0.76 -0.364 -0.495 -0.27 -0.72 -0.726913476664919 -0.712108080322906 -1.0068 -0.9361 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C16 mock treatment 0.6 0.588 0.5 0.235 0.104 0.06 -0.448 -0.454913476664919 -0.445648035123997 0.0663 0.0983 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C17 compound treatment -0.828 -0.84 -0.72 -0.444 -0.575 -0.32 -0.828 -0.834913476664919 -0.817908392387178 -1.0703 -0.9439 3186450 PK04_094057 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C18 compound treatment 2.444 2.43 1.24 4.351 4.22 0.91 -0.615 -0.621913476664919 -0.609246665815974 0.8911 0.5383 3186451 PK04_094058 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C19 compound treatment 0.516 0.504 0.43 3.359 3.23 0.85 1.103 1.09608652333508 1.02327210836267 1.3301 0.9514 3068058 PK04_094059 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C20 compound treatment 1.444 1.43 1.01 2.857 2.73 0.81 0.32 0.313086523335081 0.306709739555276 1.2259 0.9227 3186452 PK04_094060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C21 compound treatment 0.0 -0.0119 -0.01 -1.2 -1.33 -0.74 -0.069 -0.0759134766649187 -0.0743673103799286 -0.4734 -0.6404 3068059 PK04_094061 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C22 compound treatment 2.6 2.59 1.26 2.622 2.49 0.78 2.559 2.55208652333508 1.44322734550251 2.0141 0.9723 3186453 PK04_094062 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C23 compound treatment 6.118 6.11 1.56 9.861 9.73 1.08 5.686 5.67908652333508 1.76500589143018 2.5412 0.9811 3186454 PK04_094063 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 C24 compound treatment 1.389 1.38 0.99 1.919 1.79 0.69 3.611 3.60408652333508 1.59390628602594 1.8914 0.9455 3068060 PK04_094064 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D01 compound treatment 1.314 1.3 0.97 -0.538 -0.669 -0.37 -1.061 -1.06791347666492 -1.04616276934066 -0.2583 -0.1754 3186455 PK04_094065 CN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D02 compound treatment 0.722 0.71 0.61 -0.1 -0.231 -0.13 0.784 0.777086523335081 0.761259228424003 0.7164 0.7295 3000713 PK04_094066 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D03 compound treatment 0.175 0.163 0.14 2.0 1.87 0.7 0.553 0.546086523335081 0.534964116508753 0.7944 0.8894 3186456 PK04_094067 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D04 compound treatment 0.041 0.0291 0.02 0.224 0.0932 0.05 0.757 0.750086523335081 0.734809150407935 0.4684 0.6355 3089658 PK04_094068 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D05 compound treatment -0.471 -0.483 -0.41 -0.39 -0.521 -0.29 -0.176 -0.182913476664919 -0.179187989925088 -0.508 -0.9509 3068061 PK04_094069 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D06 compound treatment -0.548 -0.56 -0.48 -1.15 -1.28 -0.71 -0.118 -0.124913476664919 -0.122369303816497 -0.7557 -0.8754 3089659 PK04_094070 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D07 compound treatment -0.31 -0.322 -0.28 1.268 1.14 0.56 0.4 0.393086523335081 0.385080341084367 0.3851 0.5268 3186457 PK04_094071 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D08 compound treatment -0.25 -0.262 -0.22 -0.512 -0.643 -0.36 -1.054 -1.06091347666492 -1.03930534170686 -0.9344 -0.8336 3089664 PK04_094072 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D09 compound treatment -0.395 -0.407 -0.35 0.745 0.614 0.34 1.769 1.76208652333508 1.26503298758393 0.7255 0.5353 3068062 PK04_094073 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D10 compound treatment -0.108 -0.12 -0.1 0.651 0.52 0.29 -0.312 -0.318913476664919 -0.312418012524542 -0.0736 -0.1685 3000714 PK04_094074 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D11 mock treatment 1.098 1.09 0.89 0.667 0.536 0.3 -0.3 -0.306913476664919 -0.300662422295178 0.5096 0.5188 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D12 mock treatment -0.383 -0.395 -0.34 1.458 1.33 0.6 1.085 1.07808652333508 1.01479344179597 0.7386 0.6018 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D13 compound treatment 1.079 1.07 0.88 -1.909 -2.04 -1.13 0.545 0.538086523335081 0.527127056355844 0.1611 0.1057 3186504 PK04_094075 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D14 compound treatment 0.538 0.526 0.45 2.25 2.12 0.74 0.113 0.106086523335081 0.103925808098753 0.7452 0.8569 3089660 PK04_094076 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D15 mock treatment 0.049 0.0371 0.03 2.054 1.92 0.71 0.875 0.868086523335081 0.850405787663344 0.919 0.8294 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D16 mock treatment 0.469 0.457 0.39 0.297 0.166 0.09 0.486 0.479086523335081 0.469328737728139 0.5497 0.8899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D17 compound treatment -0.853 -0.865 -0.74 0.063 -0.0678 -0.04 2.0 1.99308652333508 1.32583153650287 0.3169 0.2087 3186505 PK04_094077 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D18 compound treatment -0.829 -0.841 -0.72 -1.159 -1.29 -0.71 -1.0 -1.00691347666492 -0.986405185674724 -1.3962 -0.9877 3000715 PK04_094078 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D19 compound treatment 3.964 3.95 1.42 1.378 1.25 0.58 0.886 0.879086523335081 0.861181745373594 1.6556 0.9394 3068063 PK04_094079 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D20 compound treatment -1.417 -1.43 -1.22 0.326 0.195 0.11 -0.579 -0.585913476664919 -0.573979895127883 -0.9745 -0.7196 3089662 PK04_094080 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D21 compound treatment 1.278 1.27 0.96 0.34 0.209 0.12 -0.681 -0.687913476664919 -0.673902412077474 0.2295 0.1953 3186506 PK04_094081 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D22 compound treatment 0.676 0.664 0.57 -0.774 -0.905 -0.5 -0.302 -0.308913476664919 -0.302621687333406 -0.1355 -0.1663 3000716 PK04_094082 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D23 compound treatment 2.667 2.66 1.27 2.043 1.91 0.71 2.927 2.92008652333508 1.50403308664706 2.0126 0.961 3068064 PK04_094083 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 D24 compound treatment 4.643 4.63 1.48 -0.691 -0.822 -0.45 2.792 2.78508652333508 1.48294430809075 1.446 0.6754 3000811 PK04_094084 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E01 mock treatment 0.655 0.643 0.55 0.0 -0.131 -0.07 -0.05 -0.0569134766649187 -0.0557542925167695 0.2436 0.4369 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E02 mock treatment 0.333 0.321 0.27 0.04 -0.0908 -0.05 0.0 -0.00691347666491874 -0.00677266656108768 0.1257 0.45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E03 compound treatment 0.763 0.751 0.64 1.55 1.42 0.62 0.04 0.0330865233350813 0.0324126342034578 0.7485 0.8368 3186507 PK04_094085 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E04 compound treatment -0.125 -0.137 -0.12 4.516 4.39 0.92 1.296 1.28908652333508 1.10647108440565 1.1041 0.7638 3186508 PK04_094086 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E05 compound treatment 2.0 1.99 1.15 3.15 3.02 0.83 2.917 2.91008652333508 1.50251515643707 2.0146 0.9734 3068065 PK04_094087 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E06 compound treatment 3.941 3.93 1.42 3.275 3.14 0.84 1.229 1.22208652333508 1.07908700608469 1.9297 0.9781 3186509 PK04_094088 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E07 compound treatment 1.0 0.988 0.84 4.771 4.64 0.94 3.074 3.06708652333508 1.52558401248218 1.9088 0.9645 3068066 PK04_094089 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E08 compound treatment 1.513 1.5 1.03 0.054 -0.0768 -0.04 2.0 1.99308652333508 1.32583153650287 1.3367 0.7954 3186510 PK04_094090 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E09 mock treatment -0.676 -0.688 -0.59 0.839 0.708 0.39 1.517 1.51008652333508 1.18730023215217 0.5719 0.4139 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E10 mock treatment 1.171 1.16 0.92 1.529 1.4 0.62 1.083 1.07608652333508 1.01384304321098 1.4707 0.9808 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E11 compound treatment 3.224 3.21 1.35 4.087 3.96 0.9 3.6 3.59308652333508 1.59264798546218 2.2166 0.9757 3186511 PK04_094091 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E12 compound treatment 5.487 5.48 1.53 3.667 3.54 0.87 4.429 4.42208652333508 1.67484205594308 2.353 0.9685 3068067 PK04_094092 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E13 compound treatment 3.654 3.64 1.39 1.061 0.93 0.5 2.048 2.04108652333508 1.33741951763857 1.8651 0.9349 3186512 PK04_094093 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E14 compound treatment 2.345 2.33 1.22 1.833 1.7 0.67 2.727 2.72008652333508 1.47230864678294 1.9447 0.9587 3068068 PK04_094094 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E15 compound treatment 0.359 0.347 0.3 -0.647 -0.778 -0.43 0.5 0.493086523335081 0.48304359299573 0.2021 0.284 3186513 PK04_094095 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E16 compound treatment 0.316 0.304 0.26 -0.05 -0.181 -0.1 -0.76 -0.766913476664919 -0.751293381087451 -0.3413 -0.4259 3068069 PK04_094096 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E17 mock treatment 0.704 0.692 0.59 1.97 1.84 0.7 0.87 0.863086523335081 0.845507625067776 1.2322 0.9895 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E18 mock treatment 1.258 1.25 0.95 0.368 0.237 0.13 -0.52 -0.526913476664919 -0.516181576500178 0.3253 0.2991 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E19 compound treatment 3.032 3.02 1.32 4.649 4.52 0.93 4.483 4.47608652333508 1.67944076288571 2.2709 0.9738 3186514 PK04_094097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E20 compound treatment 2.867 2.86 1.3 5.406 5.28 0.96 3.714 3.70708652333508 1.60543865507702 2.235 0.98 3186515 PK04_094098 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E21 compound treatment 1.423 1.41 1.0 2.629 2.5 0.78 1.314 1.30708652333508 1.11358039205525 1.6744 0.99 3068070 PK04_094099 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E22 compound treatment 7.706 7.69 1.62 3.676 3.55 0.87 4.043 4.03608652333508 1.6395006354512 2.3882 0.9679 3186516 PK04_094100 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E23 compound treatment 4.688 4.68 1.48 9.088 8.96 1.06 4.885 4.87808652333508 1.71136879623244 2.4552 0.9825 3068071 PK04_094101 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 E24 compound treatment 3.463 3.45 1.37 2.853 2.72 0.81 2.778 2.77108652333508 1.48068099859787 2.1132 0.9717 3186517 PK04_094102 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F01 mock treatment 0.407 0.395 0.34 0.097 -0.0338 -0.02 0.375 0.368086523335081 0.360589528106526 0.3925 0.7937 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F02 mock treatment -0.333 -0.345 -0.29 -0.361 -0.492 -0.27 -0.231 -0.237913476664919 -0.233067778476338 -0.4617 -0.9955 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F03 compound treatment 0.361 0.349 0.3 -0.421 -0.552 -0.3 0.733 0.726086523335081 0.711297969949207 0.407 0.4906 3068072 PK04_094103 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F04 compound treatment 0.0 -0.0119 -0.01 1.054 0.923 0.5 -0.853 -0.859913476664919 -0.842399205365019 -0.2051 -0.2096 3000813 PK04_094104 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F05 compound treatment 0.088 0.0761 0.07 -0.293 -0.424 -0.23 0.0 -0.00691347666491874 -0.00677266656108768 -0.1015 -0.4176 3186518 PK04_094105 CN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F06 compound treatment 0.171 0.159 0.14 1.733 1.6 0.66 -1.0 -1.00691347666492 -0.986405185674724 -0.1116 -0.0936 3000814 PK04_094106 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F07 compound treatment -1.152 -1.16 -1.0 1.471 1.34 0.6 0.467 0.460086523335081 0.45071571986498 0.0349 0.028 3186519 PK04_094107 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F08 compound treatment 0.727 0.715 0.61 -0.6 -0.731 -0.4 -1.03 -1.03691347666492 -1.01579416124813 -0.4666 -0.3725 3089667 PK04_094108 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F09 mock treatment 0.143 0.131 0.11 0.212 0.0812 0.04 -0.28 -0.286913476664919 -0.281069771912906 -0.0716 -0.2342 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F10 mock treatment -0.571 -0.583 -0.5 -0.933 -1.06 -0.59 -0.125 -0.131913476664919 -0.129226731450292 -0.7018 -0.898 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F11 compound treatment 1.514 1.5 1.03 1.838 1.71 0.68 1.214 1.20708652333508 1.07274850560128 1.6051 0.982 3068073 PK04_094109 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F12 compound treatment -2.241 -2.25 -1.93 1.526 1.4 0.62 0.939 0.932086523335081 0.913102268886617 -0.229 -0.1032 3089654 PK04_094110 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F13 compound treatment 0.447 0.435 0.37 0.133 0.00219 0.0 1.139 1.13208652333508 1.0398351555392 0.8159 0.7387 3186520 PK04_094111 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F14 compound treatment -0.278 -0.29 -0.25 -0.741 -0.872 -0.48 -1.069 -1.07591347666492 -1.05399982949356 -1.0298 -0.8689 3089708 PK04_094112 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F15 compound treatment 0.359 0.347 0.3 0.45 0.319 0.18 0.074 0.0670865233350813 0.0657201398533214 0.3112 0.8853 3186521 PK04_094113 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F16 compound treatment -0.03 -0.0419 -0.04 1.463 1.33 0.6 0.029 0.0220865233350813 0.0216366764932078 0.3401 0.5624 3000817 PK04_094114 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F17 mock treatment 0.107 0.0951 0.08 0.313 0.182 0.1 0.5 0.493086523335081 0.48304359299573 0.384 0.7678 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F18 mock treatment 0.071 0.0591 0.05 -0.053 -0.184 -0.1 0.167 0.160086523335081 0.15682596413089 0.0611 0.3156 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F19 compound treatment 1.069 1.06 0.87 -1.323 -1.45 -0.8 -0.194 -0.200913476664919 -0.196821375269133 -0.0723 -0.0601 3068074 PK04_094115 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F20 compound treatment -0.094 -0.106 -0.09 -0.174 -0.305 -0.17 0.903 0.896086523335081 0.877835498198526 0.3573 0.3977 3089709 PK04_094116 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F21 compound treatment 2.032 2.02 1.16 2.563 2.43 0.78 2.257 2.25008652333508 1.38428309945159 1.9171 0.9751 3186522 PK04_094117 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F22 compound treatment 0.079 0.0671 0.06 -1.914 -2.04 -1.13 -0.538 -0.544913476664919 -0.533814961844224 -0.9275 -0.7413 3000821 PK04_094118 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F23 compound treatment 0.976 0.964 0.82 1.61 1.48 0.63 1.607 1.60008652333508 1.21662512924174 1.5443 0.9649 3186523 PK04_094119 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 F24 compound treatment 1.662 1.65 1.07 1.196 1.07 0.54 0.917 0.910086523335081 0.891550353466117 1.4453 0.9663 3089711 PK04_094120 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G01 compound treatment -0.697 -0.709 -0.61 0.824 0.693 0.38 -0.296 -0.302913476664919 -0.296743892218724 -0.3001 -0.3867 3068075 PK04_094121 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G02 compound treatment 1.323 1.31 0.97 -0.103 -0.234 -0.13 0.694 0.687086523335081 0.673092301703776 0.8748 0.7359 3186524 PK04_094122 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G03 mock treatment -0.062 -0.0739 -0.06 0.657 0.526 0.29 0.367 0.360086523335081 0.352752467953617 0.3351 0.7261 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G04 mock treatment 0.286 0.274 0.23 -0.333 -0.464 -0.26 0.615 0.608086523335081 0.595701332693798 0.3313 0.4804 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G05 compound treatment 0.517 0.505 0.43 -1.053 -1.18 -0.65 -0.133 -0.139913476664919 -0.137063791603201 -0.2075 -0.2607 3186575 PK04_094123 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G06 compound treatment 0.343 0.331 0.28 1.235 1.1 0.55 -0.621 -0.627913476664919 -0.615124460930656 0.1251 0.1435 3186576 PK04_094124 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G07 compound treatment 1.483 1.47 1.02 3.216 3.09 0.84 1.556 1.54908652333508 1.20023796094068 1.7673 0.9897 3068110 PK04_094125 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G08 compound treatment 4.185 4.17 1.44 5.071 4.94 0.95 2.679 2.67208652333508 1.46424080343222 2.2255 0.9833 3186577 PK04_094126 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G09 compound treatment -0.017 -0.0289 -0.02 1.795 1.66 0.67 -1.367 -1.37391347666492 -1.34593032018943 -0.4056 -0.2699 3068111 PK04_094127 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G10 compound treatment 1.75 1.74 1.1 0.079 -0.0518 -0.03 1.485 1.47808652333508 1.17640923748543 1.2956 0.8056 3186578 PK04_094128 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G11 compound treatment 1.176 1.16 0.92 1.37 1.24 0.58 0.571 0.564086523335081 0.552597501852798 1.1852 0.9719 3186579 PK04_094129 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G12 compound treatment 6.912 6.9 1.6 13.947 13.8 1.13 9.973 9.96608652333508 1.93396396539928 2.6881 0.978 3068112 PK04_094130 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G13 compound treatment -0.84 -0.852 -0.73 1.444 1.31 0.6 -0.68 -0.686913476664919 -0.67292277955836 -0.4632 -0.3998 3186580 PK04_094131 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCCN3CCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G14 compound treatment 2.484 2.47 1.25 1.66 1.53 0.64 1.938 1.93108652333508 1.3103605190272 1.847 0.9626 3186581 PK04_094132 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G15 compound treatment 0.909 0.897 0.77 -0.154 -0.285 -0.16 2.184 2.17708652333508 1.36854193017339 1.1422 0.7244 3068113 PK04_094133 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G16 compound treatment 0.762 0.75 0.64 -0.853 -0.984 -0.54 2.306 2.29908652333508 1.3944993589249 0.8615 0.5291 3186582 PK04_094134 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G17 compound treatment -0.267 -0.279 -0.24 0.412 0.281 0.16 -0.036 -0.0429134766649187 -0.0420394372491786 -0.0722 -0.251 3186583 PK04_094135 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G18 compound treatment 2.031 2.02 1.16 -1.853 -1.98 -1.1 2.966 2.95908652333508 1.50988824200809 0.9091 0.4137 3068114 PK04_094136 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G19 mock treatment 1.214 1.2 0.93 0.659 0.528 0.29 0.231 0.224086523335081 0.219522445354162 0.8337 0.8324 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G20 mock treatment 0.154 0.142 0.12 0.867 0.736 0.41 -0.81 -0.816913476664919 -0.800275007043133 -0.157 -0.1733 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G21 compound treatment 0.656 0.644 0.55 -0.578 -0.709 -0.39 0.676 0.669086523335081 0.65545891635973 0.4703 0.4995 3186584 PK04_094137 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G22 compound treatment 1.484 1.47 1.02 -0.439 -0.57 -0.31 -0.186 -0.192913476664919 -0.188984315116224 0.2998 0.2758 3068115 PK04_094138 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G23 compound treatment 0.081 0.0691 0.06 1.236 1.11 0.55 -0.167 -0.173913476664919 -0.170371297253065 0.2527 0.4373 3186585 PK04_094139 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 G24 compound treatment 4.231 4.22 1.44 3.349 3.22 0.85 3.957 3.95008652333508 1.63097807208376 2.2659 0.969 3186586 PK04_094140 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H01 compound treatment 1.75 1.74 1.1 2.865 2.73 0.81 -0.389 -0.395913476664919 -0.387849716496292 0.8747 0.6181 3068116 PK04_094141 CCCN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H02 compound treatment 2.771 2.76 1.29 2.394 2.26 0.76 0.234 0.227086523335081 0.222461342911503 1.3088 0.8664 3000914 PK04_094142 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H03 mock treatment 0.743 0.731 0.63 0.514 0.383 0.21 0.294 0.287086523335081 0.281239294058321 0.6456 0.8998 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H04 mock treatment 0.515 0.503 0.43 -0.757 -0.888 -0.49 0.171 0.164086523335081 0.160744494207344 0.0579 0.0862 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H05 compound treatment 0.406 0.394 0.34 0.44 0.309 0.17 2.158 2.15108652333508 1.36277819892499 1.08 0.7637 3068117 PK04_094143 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H06 compound treatment -0.633 -0.645 -0.55 -1.925 -2.06 -1.14 1.818 1.81108652333508 1.27868000494771 -0.236 -0.1313 3089723 PK04_094144 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H07 compound treatment 0.088 0.0761 0.07 0.0 -0.131 -0.07 0.265 0.258086523335081 0.252829951004026 0.1418 0.5235 3186589 PK04_094145 CN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H08 compound treatment -0.55 -0.562 -0.48 -0.154 -0.285 -0.16 0.921 0.914086523335081 0.895468883542571 0.1487 0.1446 3089724 PK04_094146 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H09 compound treatment -1.683 -1.69 -1.45 0.846 0.715 0.4 2.596 2.58908652333508 1.4498394696448 0.2285 0.1095 3186590 PK04_094147 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H10 compound treatment 0.286 0.274 0.23 -1.156 -1.29 -0.71 0.024 0.0170865233350813 0.0167385138976396 -0.2656 -0.3546 3000917 PK04_094148 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H11 compound treatment 1.152 1.14 0.91 3.098 2.97 0.83 2.366 2.35908652333508 1.4066461330418 1.8148 0.9715 3068119 PK04_094149 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(C(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H12 compound treatment 4.095 4.08 1.43 0.244 0.113 0.06 1.51 1.50308652333508 1.18493941471653 1.548 0.8318 3089768 PK04_094150 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H13 compound treatment 1.281 1.27 0.96 2.757 2.63 0.8 1.657 1.65008652333508 1.23213590577657 1.7233 0.984 3186593 PK04_094151 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(C(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H14 compound treatment 0.167 0.155 0.13 1.609 1.48 0.63 1.277 1.27008652333508 1.09885536028471 1.0768 0.8443 3089763 PK04_094152 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H15 compound treatment 2.658 2.65 1.27 4.225 4.09 0.91 3.455 3.44808652333508 1.57555362991697 2.1681 0.977 3186594 PK04_094153 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H16 compound treatment 0.604 0.592 0.51 1.488 1.36 0.61 1.684 1.67708652333508 1.24029366449286 1.3598 0.9241 3089764 PK04_094154 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H17 compound treatment 3.9 3.89 1.42 3.675 3.54 0.87 4.182 4.17508652333508 1.65275345441772 2.276 0.9705 3068121 PK04_094155 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H18 compound treatment -0.689 -0.701 -0.6 -0.275 -0.406 -0.22 1.711 1.70408652333508 1.24830412053335 0.2452 0.1748 3000919 PK04_094156 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H19 mock treatment 0.281 0.269 0.23 0.488 0.357 0.2 0.667 0.660086523335081 0.646642223687708 0.6202 0.8684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H20 mock treatment 0.421 0.409 0.35 0.222 0.0912 0.05 0.333 0.326086523335081 0.319444962303753 0.4155 0.8721 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H21 compound treatment -0.787 -0.799 -0.68 2.0 1.87 0.7 2.933 2.92608652333508 1.50494056511885 0.8795 0.4898 3068122 PK04_094157 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H22 compound treatment 0.738 0.726 0.62 -1.826 -1.96 -1.08 0.022 0.0150865233350813 0.0147792488594123 -0.2573 -0.2064 3089766 PK04_094158 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4)[C@@H]1OC(=O)Nc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H23 compound treatment -0.236 -0.248 -0.21 0.39 0.259 0.14 2.0 1.99308652333508 1.32583153650287 0.7258 0.5375 3068123 PK04_094159 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 H24 compound treatment 3.452 3.44 1.37 2.542 2.41 0.77 2.354 2.34708652333508 1.40424786460675 2.0495 0.9711 3089769 PK04_094160 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I01 compound treatment 1.2 1.19 0.93 2.233 2.1 0.73 0.75 0.743086523335081 0.727951722774139 1.3798 0.9933 3186651 PK04_094161 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I02 compound treatment 2.086 2.07 1.17 2.031 1.9 0.71 3.5 3.49308652333508 1.58096211021684 1.9973 0.9552 3068124 PK04_094162 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I03 compound treatment 1.609 1.6 1.06 -0.97 -1.1 -0.61 0.208 0.201086523335081 0.196990897414549 0.374 0.3023 3186652 PK04_094163 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I04 compound treatment 2.657 2.65 1.27 3.379 3.25 0.85 3.042 3.03508652333508 1.52101070833255 2.1041 0.9751 3068125 PK04_094164 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I05 mock treatment 0.433 0.421 0.36 0.724 0.593 0.33 -0.435 -0.441913476664919 -0.432912812375519 0.1472 0.226 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I06 mock treatment 0.469 0.457 0.39 0.359 0.228 0.13 -0.429 -0.435913476664919 -0.427035017260838 0.0519 0.0877 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I07 compound treatment 1.606 1.59 1.06 -0.675 -0.806 -0.45 2.429 2.42208652333508 1.41899072674787 1.1732 0.6427 3186653 PK04_094165 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I08 compound treatment 6.759 6.75 1.59 3.359 3.23 0.85 6.25 6.24308652333508 1.796625093974 2.4452 0.961 3068126 PK04_094166 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I09 compound treatment -1.472 -1.48 -1.27 -0.25 -0.381 -0.21 -0.31 -0.316913476664919 -0.310458747486315 -1.0333 -0.781 3186654 PK04_094167 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I10 compound treatment 5.833 5.82 1.55 6.263 6.13 0.99 4.292 4.28508652333508 1.66281128970055 2.4269 0.979 3068572 PK04_094168 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I11 compound treatment 4.651 4.64 1.48 3.667 3.54 0.87 1.464 1.45708652333508 1.16912226323561 2.0309 0.9786 3186655 PK04_094169 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I12 compound treatment 3.977 3.97 1.42 3.895 3.76 0.89 3.667 3.66008652333508 1.6002315719167 2.2581 0.974 3186656 PK04_094170 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I13 compound treatment 2.107 2.1 1.18 1.813 1.68 0.67 0.538 0.531086523335081 0.520269628722049 1.3672 0.9422 3068573 PK04_094171 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I14 compound treatment 4.24 4.23 1.45 1.882 1.75 0.68 0.739 0.732086523335081 0.717175765063889 1.6429 0.9376 3186657 PK04_094172 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I15 compound treatment 1.773 1.76 1.1 2.571 2.44 0.78 3.565 3.55808652333508 1.58860898680243 2.0015 0.9607 3068574 PK04_094173 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I16 compound treatment 2.457 2.45 1.24 1.66 1.53 0.64 2.0 1.99308652333508 1.32583153650287 1.8533 0.962 3186658 PK04_094174 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I17 compound treatment 3.75 3.74 1.4 5.276 5.15 0.96 3.545 3.53808652333508 1.58627653010192 2.2789 0.9805 3186659 PK04_094175 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I18 compound treatment 1.356 1.34 0.98 1.34 1.21 0.57 2.769 2.76208652333508 1.47921814006778 1.7532 0.9393 3068575 PK04_094176 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I19 compound treatment 2.0 1.99 1.15 2.286 2.16 0.74 3.36 3.35308652333508 1.56381452624431 1.9976 0.9602 3186660 PK04_094177 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I20 compound treatment 2.077 2.07 1.17 1.971 1.84 0.7 2.2 2.19308652333508 1.37204708290617 1.8704 0.9673 3068577 PK04_094178 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I21 mock treatment 0.769 0.757 0.65 1.735 1.6 0.66 0.788 0.781086523335081 0.765177758500458 1.1951 0.997 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I22 mock treatment 0.419 0.407 0.35 1.921 1.79 0.69 1.143 1.13608652333508 1.04164389496581 1.2002 0.9257 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I23 compound treatment -0.471 -0.483 -0.41 0.4 0.269 0.15 0.103 0.0960865233350812 0.0941294829076168 -0.0982 -0.2187 3186661 PK04_094179 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 I24 compound treatment 4.804 4.79 1.49 4.056 3.93 0.9 2.75 2.74308652333508 1.47610943275426 2.2287 0.9778 3186662 PK04_094180 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J01 compound treatment 0.342 0.33 0.28 2.034 1.9 0.71 0.323 0.316086523335081 0.309648637112617 0.7497 0.9126 3068611 PK04_094181 CN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J02 compound treatment -0.611 -0.623 -0.53 -0.705 -0.836 -0.46 -0.6 -0.606913476664919 -0.594552178029269 -0.9174 -0.9948 3089770 PK04_094182 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J03 compound treatment 1.286 1.27 0.96 0.878 0.747 0.41 0.438 0.431086523335081 0.422306376810685 1.0357 0.9198 3068612 PK04_094183 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J04 compound treatment -0.429 -0.441 -0.38 -0.465 -0.596 -0.33 -0.568 -0.574913476664919 -0.563203937417633 -0.7329 -0.9727 3001007 PK04_094184 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J05 mock treatment -0.074 -0.0859 -0.07 0.286 0.155 0.09 0.25 0.243086523335081 0.238135463217321 0.1446 0.5487 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J06 mock treatment 0.296 0.284 0.24 0.074 -0.0568 -0.03 -0.111 -0.117913476664919 -0.115511876182701 0.0555 0.2047 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J07 compound treatment 0.933 0.921 0.79 -0.167 -0.298 -0.16 0.978 0.971086523335081 0.951307937132048 0.909 0.7295 3186665 PK04_094185 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J08 compound treatment -0.844 -0.856 -0.73 -0.27 -0.401 -0.22 -1.171 -1.17791347666492 -1.15392234644316 -1.2166 -0.8789 3089771 PK04_094186 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J09 compound treatment 0.156 0.144 0.12 1.081 0.95 0.51 1.079 1.07208652333508 1.01193719534161 0.9472 0.8325 3186666 PK04_094187 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J10 compound treatment -0.513 -0.525 -0.45 -0.978 -1.11 -0.61 -0.857 -0.863913476664919 -0.846317735441474 -1.1015 -0.9686 3089776 PK04_094188 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]2OC(=O)Nc5ccc6OCOc6c5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J11 compound treatment 0.489 0.477 0.41 2.317 2.19 0.75 0.567 0.560086523335081 0.548678971776344 0.9829 0.9715 3068615 PK04_094189 CCCN1C(=O)[C@]2(COC(=N2)c3ccc(OCCCO)cc3)Cc4ccccc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J12 compound treatment 0.298 0.286 0.24 0.904 0.773 0.43 0.51 0.503086523335081 0.492839918186867 0.6725 0.9653 3001011 PK04_094190 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J13 compound treatment -1.219 -1.23 -1.05 -0.138 -0.269 -0.15 0.6 0.593086523335081 0.581006844907094 -0.358 -0.2955 3068616 PK04_094191 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J14 compound treatment -0.371 -0.383 -0.33 -0.152 -0.283 -0.16 -1.478 -1.48491347666492 -1.45466952981104 -1.1191 -0.7465 3089772 PK04_094192 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J15 compound treatment 0.447 0.435 0.37 -0.118 -0.249 -0.14 -0.036 -0.0429134766649187 -0.0420394372491786 0.1112 0.2787 3068617 PK04_094193 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J16 compound treatment -0.622 -0.634 -0.54 -0.292 -0.423 -0.23 -0.667 -0.673913476664919 -0.660187556809883 -0.829 -0.9361 3089773 PK04_094194 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J17 compound treatment 0.975 0.963 0.82 1.875 1.74 0.68 0.296 0.289086523335081 0.283198559096549 1.0325 0.9336 3186732 PK04_094195 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J18 compound treatment -1.375 -1.39 -1.19 0.429 0.298 0.16 0.423 0.416086523335081 0.40761188902398 -0.3542 -0.28 3089774 PK04_094196 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J19 compound treatment 1.425 1.41 1.0 0.25 0.119 0.07 0.25 0.243086523335081 0.238135463217321 0.7557 0.7303 3186733 PK04_094197 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J20 compound treatment 0.394 0.382 0.33 0.159 0.0282 0.02 -1.7 -1.70691347666492 -1.67214794905427 -0.7678 -0.4506 3089775 PK04_094198 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J21 mock treatment 0.088 0.0761 0.07 -0.138 -0.269 -0.15 -0.172 -0.178913476664919 -0.175269459848633 -0.1494 -0.6255 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J22 mock treatment -0.081 -0.0929 -0.08 -0.098 -0.229 -0.13 0.217 0.210086523335081 0.205807590086571 0.0 -1.0E-4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J23 compound treatment 0.104 0.0921 0.08 1.902 1.77 0.69 0.483 0.476086523335081 0.466389840170798 0.7108 0.8531 3068619 PK04_094199 COC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 J24 compound treatment -1.902 -1.91 -1.64 0.764 0.633 0.35 -0.324 -0.330913476664919 -0.324173602753906 -0.93 -0.5456 3089828 PK04_094200 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K01 compound treatment 4.258 4.25 1.45 2.152 2.02 0.72 -0.286 -0.292913476664919 -0.286947567027588 1.0876 0.6619 3068620 PK04_094201 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K02 compound treatment 0.906 0.894 0.76 1.0 0.869 0.48 3.889 3.88208652333508 1.62405470601793 1.6564 0.8914 3186736 PK04_094202 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K03 compound treatment 1.686 1.67 1.08 1.632 1.5 0.64 -0.179 -0.185913476664919 -0.182126887482429 0.8867 0.6996 3186737 PK04_094203 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K04 compound treatment 0.235 0.223 0.19 -1.8 -1.93 -1.07 -0.407 -0.413913476664919 -0.405483101840338 -0.74 -0.6394 3068660 PK04_094204 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K05 compound treatment 1.621 1.61 1.06 -0.839 -0.97 -0.54 1.367 1.36008652333508 1.13393866185969 0.9587 0.5832 3186738 PK04_094205 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K06 compound treatment 0.103 0.0911 0.08 -1.229 -1.36 -0.75 -0.065 -0.0719134766649187 -0.070448780303474 -0.4296 -0.5661 3068661 PK04_094206 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K07 mock treatment 0.36 0.348 0.3 -1.133 -1.26 -0.7 0.0 -0.00691347666491874 -0.00677266656108768 -0.2353 -0.3099 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K08 mock treatment 0.516 0.504 0.43 0.186 0.0552 0.03 -0.529 -0.535913476664919 -0.524998269172201 -0.0366 -0.0539 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K09 compound treatment 1.788 1.78 1.11 2.128 2.0 0.72 1.929 1.92208652333508 1.30806575336048 1.8095 0.9738 3186739 PK04_094207 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K10 compound treatment 0.095 0.0831 0.07 -0.273 -0.404 -0.22 -0.5 -0.506913476664919 -0.496588926117906 -0.3745 -0.6821 3186740 PK04_094208 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K11 compound treatment 2.389 2.38 1.23 2.195 2.06 0.73 2.947 2.94008652333508 1.50704851789892 2.001 0.9634 3068664 PK04_094209 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K12 compound treatment 3.65 3.64 1.39 2.385 2.25 0.75 2.105 2.09808652333508 1.350761304643 2.0197 0.9701 3186741 PK04_094210 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K13 compound treatment 3.867 3.86 1.41 1.688 1.56 0.65 2.742 2.73508652333508 1.47479212466575 2.0423 0.9528 3068666 PK04_094211 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K14 compound treatment 2.838 2.83 1.3 5.5 5.37 0.97 4.281 4.27408652333508 1.66182188065229 2.2674 0.9773 3186742 PK04_094212 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K15 mock treatment 0.216 0.204 0.17 0.256 0.125 0.07 0.5 0.493086523335081 0.48304359299573 0.4196 0.8097 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K16 mock treatment 0.364 0.352 0.3 -0.3 -0.431 -0.24 0.5 0.493086523335081 0.48304359299573 0.3153 0.511 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K17 compound treatment 0.486 0.474 0.41 0.395 0.264 0.15 -0.267 -0.273913476664919 -0.268334549164429 0.1634 0.322 3186743 PK04_094213 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K18 compound treatment 3.172 3.16 1.34 3.829 3.7 0.88 2.733 2.72608652333508 1.47330416404391 2.1349 0.9796 3068667 PK04_094214 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K19 compound treatment 1.971 1.96 1.15 1.667 1.54 0.64 0.0 -0.00691347666491874 -0.00677266656108768 1.0312 0.7831 3186744 PK04_094215 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K20 compound treatment 2.419 2.41 1.23 2.811 2.68 0.8 0.788 0.781086523335081 0.765177758500458 1.617 0.9749 3186745 PK04_094216 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K21 compound treatment 1.677 1.67 1.08 4.59 4.46 0.93 4.133 4.12608652333508 1.64815283965714 2.1087 0.9689 3068668 PK04_094217 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K22 compound treatment 3.364 3.35 1.36 0.109 -0.0218 -0.01 1.5 1.49308652333508 1.1815459683883 1.4624 0.8105 3186746 PK04_094218 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K23 mock treatment 0.6 0.588 0.5 0.634 0.503 0.28 1.029 1.02208652333508 0.987530662719826 1.021 0.8936 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 K24 mock treatment 0.175 0.163 0.14 0.238 0.107 0.06 -0.571 -0.577913476664919 -0.566142834974974 -0.2121 -0.3619 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L01 compound treatment 1.265 1.25 0.95 1.468 1.34 0.6 0.175 0.168086523335081 0.164663024283799 0.9931 0.872 3068669 PK04_094219 CCOC(=O)N1C(N=C(N1C(=O)OCC)c2ccc(OCCCO)cc2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L02 compound treatment 1.216 1.2 0.93 1.895 1.76 0.68 1.7 1.69308652333508 1.24505811162651 1.6531 0.9724 3001020 PK04_094220 CCc1cccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3c4ccccc4)[C@H]2OC(=O)Nc5ccccc5c6ccccc6)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L03 compound treatment 1.396 1.38 1.0 0.956 0.825 0.46 -0.353 -0.359913476664919 -0.352582945808201 0.6345 0.5516 3068670 PK04_094221 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L04 compound treatment 2.353 2.34 1.22 2.17 2.04 0.73 2.184 2.17708652333508 1.36854193017339 1.9154 0.9704 3089829 PK04_094222 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L05 compound treatment 3.033 3.02 1.32 2.175 2.04 0.73 2.324 2.31708652333508 1.39818454155792 1.9915 0.9675 3186813 PK04_094223 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L06 compound treatment 1.865 1.85 1.12 3.288 3.16 0.84 2.865 2.85808652333508 1.49450994866988 1.9991 0.9744 3001022 PK04_094224 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L07 mock treatment 0.667 0.655 0.56 0.432 0.301 0.17 0.853 0.846086523335081 0.828853872242844 0.8981 0.8855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L08 mock treatment 0.029 0.0171 0.01 0.268 0.137 0.08 0.722 0.715086523335081 0.700522012238957 0.4567 0.648 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L09 compound treatment -0.214 -0.226 -0.19 0.0 -0.131 -0.07 0.681 0.674086523335081 0.660357078955298 0.228 0.3296 3067926 PK04_094225 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L10 compound treatment 0.443 0.431 0.37 0.5 0.369 0.2 2.34 2.33308652333508 1.40143042973067 1.1398 0.7788 3089768 PK04_094226 CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](CO)O[C@H](OC)[C@@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L11 compound treatment -0.667 -0.679 -0.58 -0.975 -1.11 -0.61 -1.976 -1.98291347666492 -1.94252652432963 -1.8095 -0.8545 3186815 PK04_094227 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L12 compound treatment 4.295 4.28 1.45 0.155 0.0242 0.01 4.717 4.71008652333508 1.69849713274463 1.8255 0.8174 3089830 PK04_094228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L13 compound treatment -0.419 -0.431 -0.37 0.5 0.369 0.2 -0.071 -0.0779134766649187 -0.0763265754181558 -0.139 -0.3247 3067927 PK04_094229 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L14 compound treatment -0.75 -0.762 -0.65 1.244 1.11 0.55 0.345 0.338086523335081 0.331200552533117 0.1332 0.1455 3089831 PK04_094230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L15 mock treatment -0.243 -0.255 -0.22 -0.125 -0.256 -0.14 -0.044 -0.0509134766649187 -0.0498764974020877 -0.2362 -0.8931 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L16 mock treatment -0.029 -0.0409 -0.03 0.27 0.139 0.08 0.387 0.380086523335081 0.372345118335889 0.2392 0.6265 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L17 compound treatment 0.387 0.375 0.32 1.543 1.41 0.62 0.923 0.916086523335081 0.897428148580798 1.0614 0.9335 3067928 PK04_094231 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L18 compound treatment -0.625 -0.637 -0.54 0.895 0.764 0.42 -1.5 -1.50691347666492 -1.47622144523154 -0.9229 -0.5665 3001180 PK04_094232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L19 compound treatment 0.348 0.336 0.29 -0.735 -0.866 -0.48 -0.25 -0.256913476664919 -0.251680796339497 -0.2556 -0.4175 3067929 PK04_094233 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L20 compound treatment 1.233 1.22 0.94 0.478 0.347 0.19 -1.061 -1.06791347666492 -1.04616276934066 0.0492 0.0347 3001092 PK04_094234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L21 compound treatment 2.156 2.14 1.19 0.727 0.596 0.33 -0.676 -0.682913476664919 -0.669004249481906 0.4889 0.3489 3067930 PK04_094235 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L22 compound treatment -1.15 -1.16 -0.99 -1.275 -1.41 -0.78 1.139 1.13208652333508 1.0398351555392 -0.4218 -0.258 3001093 PK04_094236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L23 mock treatment 0.219 0.207 0.18 -0.229 -0.36 -0.2 -0.314 -0.320913476664919 -0.314377277562769 -0.1941 -0.471 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 L24 mock treatment 0.316 0.304 0.26 0.083 -0.0478 -0.03 0.2 0.193086523335081 0.18915383726164 0.2441 0.7565 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M01 compound treatment 2.778 2.77 1.29 3.833 3.7 0.88 2.609 2.60208652333508 1.45213398645989 2.0932 0.981 3067931 PK04_094237 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M02 compound treatment 0.182 0.17 0.15 0.63 0.499 0.28 0.077 0.0700865233350813 0.0686590374106623 0.2829 0.8859 3186821 PK04_094238 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M03 compound treatment 1.41 1.4 1.0 1.487 1.36 0.61 -0.28 -0.286913476664919 -0.281069771912906 0.7664 0.6366 3067933 PK04_094239 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M04 compound treatment 0.719 0.707 0.6 -0.324 -0.455 -0.25 1.12 1.11308652333508 1.03115800923608 0.7993 0.6544 3186822 PK04_094240 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCCN3CCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M05 compound treatment 1.933 1.92 1.14 -1.259 -1.39 -0.77 0.161 0.154086523335081 0.150948169016208 0.3017 0.2182 3067934 PK04_094241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M06 compound treatment 0.845 0.833 0.71 1.333 1.2 0.57 0.364 0.357086523335081 0.349813570396276 0.9443 0.9645 3186823 PK04_094242 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M07 compound treatment 3.034 3.02 1.32 -1.132 -1.26 -0.7 1.643 1.63608652333508 1.22784653711935 1.0707 0.553 3186824 PK04_094243 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M08 compound treatment 2.727 2.72 1.28 2.556 2.43 0.77 2.935 2.92808652333508 1.50524251369511 2.0567 0.9684 3186825 PK04_094244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M09 mock treatment 0.36 0.348 0.3 -1.548 -1.68 -0.93 0.714 0.707086523335081 0.692684952086048 0.0361 0.0302 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M10 mock treatment 1.0 0.988 0.84 2.0 1.87 0.7 0.862 0.855086523335081 0.837670564914867 1.3764 0.9966 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M11 compound treatment 2.918 2.91 1.31 3.886 3.76 0.89 2.974 2.96708652333508 1.51107672783143 2.1404 0.9786 3067981 PK04_094245 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M12 compound treatment 2.667 2.66 1.27 3.729 3.6 0.88 3.647 3.64008652333508 1.59798786267575 2.1641 0.9732 3186826 PK04_094246 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M13 mock treatment 0.407 0.395 0.34 0.469 0.338 0.19 0.227 0.220086523335081 0.215603915277708 0.4275 0.9666 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M14 mock treatment 0.344 0.332 0.28 -0.217 -0.348 -0.19 -0.182 -0.188913476664919 -0.185065785039769 -0.0539 -0.1382 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M15 compound treatment 2.971 2.96 1.32 2.771 2.64 0.8 -0.087 -0.0939134766649187 -0.092000695723974 1.1672 0.7571 3067982 PK04_094247 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M16 compound treatment 1.8 1.79 1.11 1.588 1.46 0.63 -0.9 -0.906913476664919 -0.88844193376336 0.4906 0.3157 3186827 PK04_094248 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M17 compound treatment 2.966 2.95 1.32 2.667 2.54 0.79 2.545 2.53808652333508 1.44069343856572 2.0455 0.9724 3067983 PK04_094249 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M18 compound treatment 2.833 2.82 1.3 1.944 1.81 0.69 3.852 3.84508652333508 1.62021657202777 2.0847 0.9526 3186828 PK04_094250 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M19 compound treatment -0.176 -0.188 -0.16 1.061 0.93 0.5 3.212 3.20508652333508 1.54460192816287 1.0874 0.6666 3186829 PK04_094251 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M20 compound treatment 1.188 1.18 0.92 -0.135 -0.266 -0.15 3.179 3.17208652333508 1.54015499448684 1.3371 0.7423 3067984 PK04_094252 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M21 compound treatment 3.303 3.29 1.36 5.029 4.9 0.95 3.185 3.17808652333508 1.54096812405795 2.2199 0.9818 3186907 PK04_094253 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M22 compound treatment 3.436 3.42 1.37 -0.527 -0.658 -0.36 4.643 4.63608652333508 1.69261841768034 1.559 0.7059 3067985 PK04_094254 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M23 compound treatment 2.365 2.35 1.23 3.378 3.25 0.85 2.59 2.58308652333508 1.44877547613021 2.0351 0.9787 3186908 PK04_094255 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 M24 compound treatment 1.143 1.13 0.91 3.078 2.95 0.83 2.594 2.58708652333508 1.44948515640012 1.8365 0.9675 3186909 PK04_094256 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N01 compound treatment 0.243 0.231 0.2 1.794 1.66 0.67 -0.885 -0.891913476664919 -0.873747445976656 -0.0048 -0.0043 3067986 PK04_094257 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N02 compound treatment -0.394 -0.406 -0.35 -0.057 -0.188 -0.1 -0.609 -0.615913476664919 -0.603368870701292 -0.6086 -0.8649 3186910 PK04_094258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N03 compound treatment 0.579 0.567 0.48 1.525 1.39 0.62 0.259 0.252086523335081 0.246952155889344 0.7785 0.9467 3067987 PK04_094259 CN(C)C(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N04 compound treatment 0.057 0.0451 0.04 -0.903 -1.03 -0.57 -0.519 -0.525913476664919 -0.515201943981065 -0.605 -0.7855 3186911 PK04_094260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N05 compound treatment 1.667 1.66 1.07 1.429 1.3 0.6 0.735 0.728086523335081 0.713257234987435 1.3763 0.9686 3414052 PK04_094261 COC(=O)[C@@H]1N=C(O[C@@H]1C)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N06 compound treatment 0.483 0.471 0.4 -0.182 -0.313 -0.17 -0.875 -0.881913476664919 -0.863951120785519 -0.366 -0.3778 3186912 PK04_094262 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N07 compound treatment 0.97 0.958 0.82 0.026 -0.105 -0.06 -0.074 -0.0809134766649187 -0.0792654729754967 0.3938 0.4773 3186913 PK04_094263 OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N08 compound treatment -0.655 -0.667 -0.57 -0.571 -0.702 -0.39 0.607 0.600086523335081 0.587864272540889 -0.2137 -0.2359 1952953 PK04_094264 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N09 mock treatment 0.694 0.682 0.58 0.545 0.414 0.23 0.621 0.614086523335081 0.60157912780848 0.8162 0.9397 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N10 mock treatment 0.032 0.0201 0.02 0.523 0.392 0.22 0.808 0.801086523335081 0.78477040888273 0.5882 0.7223 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N11 compound treatment 0.537 0.525 0.45 0.333 0.202 0.11 -0.72 -0.726913476664919 -0.712108080322906 -0.0874 -0.1029 3068027 PK04_094265 CC(=O)OC[C@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N12 compound treatment 1.562 1.55 1.05 1.814 1.68 0.67 1.793 1.78608652333508 1.27177129530617 1.7257 0.9705 3186914 PK04_094266 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N13 mock treatment 0.471 0.459 0.39 0.0 -0.131 -0.07 1.154 1.14708652333508 1.04658609005918 0.7892 0.7045 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N14 mock treatment -0.424 -0.436 -0.37 0.457 0.326 0.18 -0.593 -0.599913476664919 -0.587694750395474 -0.4504 -0.6265 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N15 compound treatment 0.342 0.33 0.28 0.529 0.398 0.22 0.481 0.474086523335081 0.464430575132571 0.5582 0.9519 3068028 PK04_094267 CC(=O)OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N16 compound treatment -0.6 -0.612 -0.52 -0.871 -1.0 -0.55 -1.125 -1.13191347666492 -1.10885925056393 -1.2619 -0.938 3186915 PK04_094268 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N17 compound treatment 0.444 0.432 0.37 0.034 -0.0968 -0.05 -0.318 -0.324913476664919 -0.318295807639224 -0.0013 -0.0027 3068029 PK04_094269 CC(=O)OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N18 compound treatment 0.206 0.194 0.17 1.912 1.78 0.69 -0.593 -0.599913476664919 -0.587694750395474 0.1535 0.1669 1952947 PK04_094270 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@@H](Cc5ccccc5)C/C=C/C[C@H](Cc6ccccc6)C(=O)O[C@@H]14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N19 compound treatment 1.643 1.63 1.07 0.543 0.412 0.23 1.241 1.23408652333508 1.08410178772789 1.3743 0.8929 3068030 PK04_094271 OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N20 compound treatment 1.853 1.84 1.12 1.394 1.26 0.59 1.7 1.69308652333508 1.24505811162651 1.7056 0.9605 3186916 PK04_094272 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N21 compound treatment 0.393 0.381 0.33 -0.475 -0.606 -0.33 0.321 0.314086523335081 0.307689372074389 0.1725 0.3084 3068031 PK04_094273 CC(=O)OC[C@@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N22 compound treatment 1.647 1.64 1.07 2.371 2.24 0.75 1.481 1.47408652333508 1.17502990017578 1.7304 0.9842 1952944 PK04_094274 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccccc4)C/C=C/C[C@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N23 compound treatment -0.222 -0.234 -0.2 2.212 2.08 0.73 0.636 0.629086523335081 0.616273615595185 0.6629 0.6782 3186917 PK04_094275 CC(=O)OC[C@H](C=C)N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 N24 compound treatment 0.784 0.772 0.66 0.395 0.264 0.15 -0.808 -0.814913476664919 -0.798315742004906 0.0046 0.0044 3413982 PK04_094276 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O01 compound treatment 1.6 1.59 1.06 2.875 2.74 0.81 1.176 1.16908652333508 1.0563327006089 1.6862 0.9928 3068032 PK04_094277 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O02 compound treatment 1.24 1.23 0.94 1.975 1.84 0.7 3.484 3.47708652333508 1.57905000915016 1.8583 0.9449 3186919 PK04_094278 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O03 compound treatment -0.941 -0.953 -0.81 0.184 0.0532 0.03 -0.094 -0.100913476664919 -0.0988581233577695 -0.5105 -0.6216 3068033 PK04_094279 NC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O04 compound treatment 1.484 1.47 1.02 3.222 3.09 0.84 0.918 0.911086523335081 0.89252998598523 1.5901 0.9965 3186920 PK04_094280 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O05 compound treatment 2.222 2.21 1.2 2.439 2.31 0.76 1.833 1.82608652333508 1.28277234394114 1.8721 0.9783 3068035 PK04_094281 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O06 compound treatment 1.862 1.85 1.12 1.795 1.66 0.67 -0.333 -0.339913476664919 -0.332990295425929 0.8421 0.6243 3186921 PK04_094282 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O07 compound treatment 1.439 1.43 1.01 0.088 -0.0428 -0.02 0.094 0.0870865233350813 0.0853127902355941 0.6183 0.6103 3186922 PK04_094283 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O08 compound treatment 0.632 0.62 0.53 1.711 1.58 0.65 0.486 0.479086523335081 0.469328737728139 0.9541 0.9905 3068037 PK04_094284 CN(C)C(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O09 compound treatment 2.194 2.18 1.19 2.75 2.62 0.8 2.742 2.73508652333508 1.47479212466575 1.9997 0.972 3186923 PK04_094285 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O10 compound treatment 2.688 2.68 1.28 2.146 2.02 0.72 1.133 1.12608652333508 1.03711035834781 1.7534 0.9758 3068038 PK04_094286 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O11 mock treatment 0.286 0.274 0.23 0.342 0.211 0.12 -0.148 -0.154913476664919 -0.151758279389906 0.1151 0.3803 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O12 mock treatment 0.838 0.826 0.71 0.146 0.0152 0.01 -0.225 -0.231913476664919 -0.227189983361656 0.2815 0.3794 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O13 compound treatment 0.111 0.0991 0.08 1.517 1.39 0.61 -0.167 -0.173913476664919 -0.170371297253065 0.3055 0.4747 3186924 PK04_094287 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O14 compound treatment 1.0 0.988 0.84 -0.769 -0.9 -0.5 1.0 0.993086523335081 0.972859852552548 0.7624 0.552 3186925 PK04_094288 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O15 compound treatment 0.897 0.885 0.76 16.805 16.7 1.15 0.286 0.279086523335081 0.273402233905412 1.2594 0.8967 3187013 PK04_094289 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O16 compound treatment 1.879 1.87 1.13 1.882 1.75 0.68 -0.735 -0.741913476664919 -0.72680256810961 0.6255 0.4156 3068077 PK04_094290 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O17 compound treatment 4.121 4.11 1.44 1.85 1.72 0.68 2.296 2.28908652333508 1.39243648714513 2.024 0.9585 3187014 PK04_094291 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O18 compound treatment 2.241 2.23 1.2 2.3 2.17 0.74 3.387 3.38008652333508 1.56719631732889 2.0284 0.961 3187015 PK04_094292 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O19 compound treatment -0.094 -0.106 -0.09 -0.73 -0.861 -0.48 -0.323 -0.329913476664919 -0.323193970234792 -0.5135 -0.882 3068081 PK04_094293 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O20 compound treatment 3.55 3.54 1.38 4.475 4.34 0.92 -0.9 -0.906913476664919 -0.88844193376336 0.8172 0.4337 3187016 PK04_094294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O21 compound treatment -0.625 -0.637 -0.54 0.88 0.749 0.41 0.811 0.804086523335081 0.787709306440071 0.3794 0.3637 3187017 PK04_094295 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O22 compound treatment 3.367 3.36 1.36 4.366 4.24 0.91 1.686 1.67908652333508 1.24089203091832 2.032 0.9872 3068083 PK04_094296 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O23 compound treatment 3.313 3.3 1.36 1.769 1.64 0.66 -1.375 -1.38191347666492 -1.35376738034234 0.3853 0.1899 3187018 PK04_094297 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 O24 compound treatment 6.559 6.55 1.58 5.744 5.61 0.98 3.737 3.73008652333508 1.60795384463642 2.4045 0.9786 3068084 PK04_094298 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P01 compound treatment -0.433 -0.445 -0.38 0.971 0.84 0.46 0.387 0.380086523335081 0.372345118335889 0.2634 0.3729 3187019 PK04_094299 CC(=O)OC[C@H](C=C)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P02 compound treatment -0.719 -0.731 -0.62 0.813 0.682 0.38 -0.741 -0.747913476664919 -0.732680363224292 -0.5662 -0.5475 3413984 PK04_094300 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P03 compound treatment 0.444 0.432 0.37 0.684 0.553 0.31 0.372 0.365086523335081 0.357650630549185 0.5963 0.9968 3068086 PK04_094301 COc1ccc(CN([C@H](CO)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P04 compound treatment -0.441 -0.453 -0.39 -0.575 -0.706 -0.39 -1.357 -1.36391347666492 -1.33613399499829 -1.2202 -0.8446 3413986 PK04_094302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P05 compound treatment -0.71 -0.722 -0.62 0.919 0.788 0.44 0.5 0.493086523335081 0.48304359299573 0.174 0.194 3068087 PK04_094303 COc1cc(CN([C@@H](COC(=O)C)C=C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P06 compound treatment -0.394 -0.406 -0.35 -0.386 -0.517 -0.29 -1.033 -1.03991347666492 -1.01873305880547 -0.9534 -0.8563 1952975 PK04_094304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P07 compound treatment 37.353 37.3 1.92 3.643 3.51 0.87 1.6 1.59308652333508 1.21441047566611 2.3103 0.9506 3068088 PK04_094305 OCCCNS(=O)(=O)c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P08 compound treatment -0.483 -0.495 -0.42 -0.694 -0.825 -0.46 -0.781 -0.787913476664919 -0.771865663988837 -0.9531 -0.9615 3413993 PK04_094306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4ccccc4)C/C=C/C[C@@H](Cc5ccccc5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P09 compound treatment 0.464 0.452 0.39 1.25 1.12 0.55 0.182 0.175086523335081 0.171520451917594 0.6412 0.9216 3068089 PK04_094307 CC[Si](CC)(CC)OC[C@@H](C=C)N(Cc1ccc(OC(=O)C)c(OC)c1)S(=O)(=O)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P10 compound treatment -1.242 -1.25 -1.07 -0.524 -0.655 -0.36 2.056 2.04908652333508 1.33931900961194 -0.0547 -0.0312 1952969 PK04_094308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5ccccc5)C/C=C/C[C@@H](Cc6ccccc6)C(=O)O[C@@H]14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P11 mock treatment 0.161 0.149 0.13 0.5 0.369 0.2 0.31 0.303086523335081 0.296913414364139 0.3628 0.9495 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P12 mock treatment 0.442 0.43 0.37 0.615 0.484 0.27 0.333 0.326086523335081 0.319444962303753 0.5513 0.9918 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P13 compound treatment -0.167 -0.179 -0.15 1.0 0.869 0.48 0.31 0.303086523335081 0.296913414364139 0.3604 0.6161 3068090 PK04_094309 COc1cc(CO)ccc1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P14 compound treatment -0.606 -0.618 -0.53 0.414 0.283 0.16 -0.115 -0.121913476664919 -0.119430406259156 -0.2836 -0.5031 3068091 PK04_094310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P15 compound treatment -0.179 -0.191 -0.16 0.543 0.412 0.23 -0.061 -0.0679134766649187 -0.0665302502270195 -0.0011 -0.0039 3187025 PK04_094311 COc1ccc(CN(C2=CC[C@@]3(C(=O)N)C(=O)C(=C(Cl)C(=O)[C@]3(C2)C#N)Cl)S(=O)(=O)c4ccc(Br)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P16 compound treatment -0.364 -0.376 -0.32 0.588 0.457 0.25 -1.286 -1.29291347666492 -1.26658008614122 -0.7709 -0.5793 3187026 PK04_094312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P17 compound treatment -0.097 -0.109 -0.09 0.053 -0.0778 -0.04 -0.448 -0.454913476664919 -0.445648035123997 -0.3359 -0.7345 3068092 PK04_094313 CC(C)(C)OC(=O)N1[C@H](COC1(C)C)C=C(Br)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P18 compound treatment -0.375 -0.387 -0.33 -0.652 -0.783 -0.43 -1.103 -1.10991347666492 -1.08730733514343 -1.0685 -0.8787 3187027 PK04_094314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P19 compound treatment 0.067 0.0551 0.05 0.2 0.0692 0.04 -1.577 -1.58391347666492 -1.55165314920329 -0.8466 -0.5452 1003211 PK04_094315 CNS(=O)(=O)c1ccc(C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P20 compound treatment -0.821 -0.833 -0.71 -0.872 -1.0 -0.55 -0.469 -0.475913476664919 -0.466220318025383 -1.0003 -0.9848 3187028 PK04_094316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P21 compound treatment 0.444 0.432 0.37 0.368 0.237 0.13 0.375 0.368086523335081 0.360589528106526 0.4972 0.9334 3068127 PK04_094317 COc1cc(COC(=O)C)ccc1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P22 compound treatment -1.588 -1.6 -1.37 -0.895 -1.03 -0.57 -0.05 -0.0569134766649187 -0.0557542925167695 -1.1493 -0.7756 3187029 PK04_094318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@@H](Cc4ccc5ccccc5c4)C/C=C/C[C@H](Cc6ccc7ccccc7c6)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P23 compound treatment 1.4 1.39 1.0 3.769 3.64 0.88 0.619 0.612086523335081 0.599619862770253 1.4293 0.9802 3068129 PK04_094319 OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2094 P24 compound treatment 0.154 0.142 0.12 1.784 1.65 0.67 2.469 2.46208652333508 1.42662054850105 1.2784 0.8096 3413981 PK04_094320 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A01 compound treatment 1.682 1.67 1.08 1.677 1.55 0.65 1.818 1.81108652333508 1.27868000494771 1.7345 0.967 3067957 PK04_095001 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A02 compound treatment 0.292 0.28 0.24 1.577 1.45 0.63 0.286 0.279086523335081 0.273402233905412 0.6583 0.908 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A03 compound treatment -0.389 -0.401 -0.34 -0.162 -0.293 -0.16 0.154 0.147086523335081 0.144090741382412 -0.2081 -0.5133 3067577 PK04_095003 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A04 compound treatment -0.138 -0.15 -0.13 0.344 0.213 0.12 -1.0 -1.00691347666492 -0.986405185674724 -0.5755 -0.5745 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A05 compound treatment 0.097 0.0851 0.07 2.088 1.96 0.71 1.208 1.20108652333508 1.07019100555422 1.0724 0.8321 3186425 PK04_095005 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6I)c7ccc(cc7)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A06 compound treatment -0.019 -0.0309 -0.03 0.314 0.183 0.1 -0.25 -0.256913476664919 -0.251680796339497 -0.1021 -0.3746 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A07 compound treatment 1.375 1.36 0.99 1.095 0.964 0.51 -0.074 -0.0809134766649187 -0.0792654729754967 0.8194 0.7347 3187427 PK04_095007 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A08 compound treatment 0.455 0.443 0.38 -1.263 -1.39 -0.77 -1.25 -1.25691347666492 -1.23131331545313 -0.9368 -0.6241 3187515 PK04_095008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc6)c7ccc(cc7)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A09 compound treatment -0.323 -0.335 -0.29 0.086 -0.0448 -0.02 0.0 -0.00691347666491874 -0.00677266656108768 -0.1835 -0.6384 3187425 PK04_095009 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A10 compound treatment 2.769 2.76 1.29 -0.143 -0.274 -0.15 1.414 1.40708652333508 1.1513082848124 1.3215 0.7617 3068592 PK04_095010 CCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A11 compound treatment -0.083 -0.0949 -0.08 0.465 0.334 0.18 0.256 0.249086523335081 0.244013258332003 0.2007 0.6339 3187517 PK04_095011 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A12 compound treatment -0.667 -0.679 -0.58 1.286 1.16 0.56 0.063 0.0560865233350813 0.0549441821430714 0.0209 0.0258 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A13 mock treatment 0.115 0.103 0.09 -0.053 -0.184 -0.1 0.111 0.104086523335081 0.101966543060526 0.0511 0.3029 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A14 mock treatment 0.636 0.624 0.53 1.094 0.963 0.51 0.045 0.0380865233350813 0.0373107967990259 0.6237 0.8444 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A15 compound treatment -0.357 -0.369 -0.32 2.031 1.9 0.71 -0.345 -0.351913476664919 -0.344745885655292 0.0265 0.0313 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A16 compound treatment -0.906 -0.918 -0.78 0.081 -0.0498 -0.03 -0.12 -0.126913476664919 -0.124328568854724 -0.5408 -0.6802 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A17 compound treatment 0.077 0.0651 0.06 0.321 0.19 0.11 -0.048 -0.0549134766649187 -0.0537950274785422 0.0618 0.4732 3187073 PK04_095015 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A18 compound treatment 0.679 0.667 0.57 2.697 2.57 0.79 0.28 0.273086523335081 0.26752443879073 0.9397 0.9302 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A19 compound treatment 1.853 1.84 1.12 0.761 0.63 0.35 -1.2 -1.20691347666492 -1.18233168949745 0.1659 0.0995 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A20 compound treatment 0.647 0.635 0.54 -1.057 -1.19 -0.66 -1.147 -1.15391347666492 -1.13041116598443 -0.7181 -0.5073 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A21 compound treatment 0.81 0.798 0.68 1.706 1.58 0.65 1.784 1.77708652333508 1.26925673408863 1.5033 0.9504 3068646 PK04_095019 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A22 compound treatment -0.229 -0.241 -0.21 1.771 1.64 0.66 1.556 1.54908652333508 1.20023796094068 0.9573 0.6902 3068651 PK04_095020 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A23 compound treatment -0.289 -0.301 -0.26 0.759 0.628 0.35 1.524 1.51708652333508 1.18964913996882 0.7387 0.5837 3187585 PK04_095021 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 A24 compound treatment 1.268 1.26 0.95 -0.179 -0.31 -0.17 0.686 0.679086523335081 0.665255241550867 0.835 0.7112 3187430 PK04_095022 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B01 compound treatment 1.35 1.34 0.98 1.488 1.36 0.61 1.32 1.31308652333508 1.11592773968755 1.5618 0.9729 3187519 PK04_095023 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B02 compound treatment -1.0 -1.01 -0.87 -0.321 -0.452 -0.25 -0.682 -0.688913476664919 -0.674882044596587 -1.0333 -0.9182 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B03 compound treatment -0.184 -0.196 -0.17 1.839 1.71 0.68 -0.042 -0.0489134766649187 -0.0479172323638604 0.2657 0.3808 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B04 compound treatment 2.032 2.02 1.16 0.679 0.548 0.3 1.179 1.17208652333508 1.05764777828765 1.456 0.9102 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B05 compound treatment 1.189 1.18 0.92 -0.237 -0.368 -0.2 0.269 0.262086523335081 0.25674848108048 0.5638 0.5757 3068539 PK04_095027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(F)cc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B06 compound treatment 1.8 1.79 1.11 4.107 3.98 0.9 0.741 0.734086523335081 0.719135030102117 1.5751 0.985 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B07 compound treatment 1.313 1.3 0.97 1.656 1.53 0.64 -0.939 -0.945913476664919 -0.926647602008792 0.3949 0.2657 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B08 compound treatment 2.581 2.57 1.26 2.613 2.48 0.78 3.0 2.99308652333508 1.51491025937478 2.0532 0.9686 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B09 compound treatment -0.032 -0.0439 -0.04 -0.368 -0.499 -0.28 2.3 2.29308652333508 1.39326297775426 0.6236 0.4389 3187432 PK04_095031 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B10 compound treatment 3.978 3.97 1.42 0.268 0.137 0.08 1.36 1.35308652333508 1.13129772375204 1.5189 0.8345 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B11 compound treatment 0.439 0.427 0.37 0.41 0.279 0.15 0.04 0.0330865233350813 0.0324126342034578 0.3187 0.801 3187265 PK04_095033 CC(C)N1[C@H]([C@H](C(=O)NCCCN(C)C)c2ccccc2C1=O)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B12 compound treatment 0.143 0.131 0.11 0.5 0.369 0.2 -0.214 -0.220913476664919 -0.216414025651406 0.0576 0.1812 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B13 mock treatment 1.1 1.09 0.89 0.943 0.812 0.45 0.417 0.410086523335081 0.401734093909298 1.0037 0.9355 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B14 mock treatment 0.375 0.363 0.31 0.481 0.35 0.19 -0.364 -0.370913476664919 -0.363358903518451 0.0812 0.1575 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B15 compound treatment 0.091 0.0791 0.07 0.0 -0.131 -0.07 0.0 -0.00691347666491874 -0.00677266656108768 -0.0066 -0.0663 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B16 compound treatment 0.5 0.488 0.42 2.848 2.72 0.8 -0.04 -0.0469134766649187 -0.0459579673256331 0.6792 0.7481 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B17 compound treatment 0.323 0.311 0.27 -0.297 -0.428 -0.24 0.423 0.416086523335081 0.40761188902398 0.2524 0.4665 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B18 compound treatment 1.9 1.89 1.13 5.08 4.95 0.95 -0.036 -0.0429134766649187 -0.0420394372491786 1.1777 0.7966 3067610 PK04_095038 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(C7CC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B19 compound treatment 0.611 0.599 0.51 -0.222 -0.353 -0.19 0.214 0.207086523335081 0.20286869252923 0.3003 0.5138 3068639 PK04_095039 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B20 compound treatment 0.944 0.932 0.8 0.758 0.627 0.35 0.333 0.326086523335081 0.319444962303753 0.8447 0.9122 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B21 compound treatment 0.545 0.533 0.46 1.658 1.53 0.64 0.615 0.608086523335081 0.595701332693798 0.9784 0.9902 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B22 compound treatment 0.625 0.613 0.52 1.471 1.34 0.6 0.222 0.215086523335081 0.21070575268214 0.7736 0.9346 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B23 compound treatment 0.222 0.21 0.18 0.25 0.119 0.07 -0.292 -0.298913476664919 -0.292825362142269 -0.0273 -0.078 3187355 PK04_095043 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCC(F)(F)F)c4ccccc4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 B24 compound treatment 2.2 2.19 1.19 1.571 1.44 0.63 3.37 3.36308652333508 1.56507132343354 1.9549 0.9461 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C01 compound treatment 1.034 1.02 0.86 0.759 0.628 0.35 -0.633 -0.639913476664919 -0.626880051160019 0.335 0.2993 3187590 PK04_095045 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C02 compound treatment -1.091 -1.1 -0.94 0.722 0.591 0.33 -0.059 -0.0659134766649187 -0.0645709851887922 -0.3931 -0.3931 3187180 PK04_095046 CC(C)NC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C03 compound treatment -0.194 -0.206 -0.18 1.354 1.22 0.58 -0.781 -0.787913476664919 -0.771865663988837 -0.2134 -0.2176 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C04 compound treatment -0.226 -0.238 -0.2 2.22 2.09 0.73 -0.238 -0.244913476664919 -0.239925206110133 0.1672 0.2097 3186427 PK04_095048 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C05 compound treatment -0.345 -0.357 -0.31 -0.576 -0.707 -0.39 -0.379 -0.385913476664919 -0.378053391305156 -0.62 -0.9945 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C06 compound treatment 1.147 1.14 0.91 0.935 0.804 0.44 0.094 0.0870865233350813 0.0853127902355941 0.8294 0.8184 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C07 compound treatment 0.0 -0.0119 -0.01 -0.156 -0.287 -0.16 -0.241 -0.247913476664919 -0.242864103667474 -0.2376 -0.8187 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C08 compound treatment 4.283 4.27 1.45 2.047 1.92 0.71 2.421 2.41408652333508 1.41744567020401 2.064 0.9612 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C09 compound treatment -0.724 -0.736 -0.63 -0.618 -0.749 -0.41 -0.828 -0.834913476664919 -0.817908392387178 -1.0744 -0.9664 3068498 PK04_095053 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C10 compound treatment -0.469 -0.481 -0.41 4.304 4.17 0.91 3.469 3.46208652333508 1.57724650895142 1.1995 0.6423 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C11 mock treatment 0.194 0.182 0.16 -0.282 -0.413 -0.23 0.04 0.0330865233350813 0.0324126342034578 -0.0231 -0.083 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C12 mock treatment 1.056 1.04 0.87 0.179 0.0482 0.03 0.556 0.549086523335081 0.537903014066094 0.8279 0.8095 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C13 compound treatment -0.242 -0.254 -0.22 -0.967 -1.1 -0.61 0.0 -0.00691347666491874 -0.00677266656108768 -0.4795 -0.7441 3187361 PK04_095055 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C14 compound treatment -0.657 -0.669 -0.57 0.541 0.41 0.23 -0.457 -0.463913476664919 -0.454464727796019 -0.4617 -0.6037 3068504 PK04_095056 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C15 mock treatment -0.219 -0.231 -0.2 -0.143 -0.274 -0.15 0.038 0.0310865233350813 0.0304533691652305 -0.1838 -0.7333 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C16 mock treatment -0.033 -0.0449 -0.04 0.378 0.247 0.14 -0.387 -0.393913476664919 -0.385890451458065 -0.1661 -0.4039 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C17 compound treatment 1.645 1.63 1.07 -1.161 -1.29 -0.71 0.214 0.207086523335081 0.20286869252923 0.3222 0.2475 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C18 compound treatment 0.1 0.0881 0.08 -1.625 -1.76 -0.97 -1.281 -1.28791347666492 -1.26168192354566 -1.2451 -0.7814 3187359 PK04_095058 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C19 compound treatment 0.382 0.37 0.32 -0.152 -0.283 -0.16 -0.172 -0.178913476664919 -0.175269459848633 -0.0087 -0.0221 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C20 compound treatment 0.08 0.0681 0.06 -0.061 -0.192 -0.11 0.816 0.809086523335081 0.792607469035639 0.43 0.5364 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C21 compound treatment -0.345 -0.357 -0.31 -0.194 -0.325 -0.18 -0.519 -0.525913476664919 -0.515201943981065 -0.5773 -0.9235 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C22 compound treatment 0.032 0.0201 0.02 -0.87 -1.0 -0.55 -0.607 -0.613913476664919 -0.601409605663065 -0.6566 -0.8034 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C23 compound treatment 1.857 1.85 1.12 0.237 0.106 0.06 -0.259 -0.265913476664919 -0.260497489011519 0.5314 0.4607 3187509 PK04_095063 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)c4ccc(cc4)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 C24 compound treatment -0.524 -0.536 -0.46 0.833 0.702 0.39 1.098 1.09108652333508 1.02093035664015 0.5489 0.4635 3068474 PK04_095064 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D01 compound treatment -0.915 -0.927 -0.79 -1.152 -1.28 -0.71 -0.367 -0.373913476664919 -0.366297801075792 -1.0784 -0.9588 3068587 PK04_095065 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D02 compound treatment -0.257 -0.269 -0.23 -0.276 -0.407 -0.22 -1.069 -1.07591347666492 -1.05399982949356 -0.8711 -0.7905 3068318 PK04_095066 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D03 compound treatment -0.825 -0.837 -0.72 -0.119 -0.25 -0.14 -0.538 -0.544913476664919 -0.533814961844224 -0.8011 -0.8867 3187363 PK04_095067 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D04 compound treatment -1.437 -1.45 -1.24 -0.429 -0.56 -0.31 -0.645 -0.651913476664919 -0.638635641389383 -1.2626 -0.8843 3186486 PK04_095068 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CCN7CCOCC7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D05 compound treatment 1.029 1.02 0.86 0.133 0.00219 0.0 -0.875 -0.881913476664919 -0.863951120785519 -0.0029 -0.0023 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D06 compound treatment 0.179 0.167 0.14 2.727 2.6 0.79 1.111 1.10408652333508 1.02699767463567 1.1331 0.8682 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D07 compound treatment -0.115 -0.127 -0.11 -0.158 -0.289 -0.16 -0.059 -0.0659134766649187 -0.0645709851887922 -0.1921 -0.9438 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D08 compound treatment -0.655 -0.667 -0.57 -0.515 -0.646 -0.36 -0.933 -0.939913476664919 -0.92076980689411 -1.0669 -0.9356 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D09 compound treatment -0.586 -0.598 -0.51 -1.0 -1.13 -0.62 4.594 4.58708652333508 1.68865198451365 0.319 0.1704 3068609 PK04_095073 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D10 compound treatment 0.588 0.576 0.49 4.833 4.7 0.94 1.344 1.33708652333508 1.12520723759265 1.4759 0.9548 3186795 PK04_095074 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D11 mock treatment 0.135 0.123 0.11 -1.375 -1.51 -0.83 1.065 1.05808652333508 1.00521319659403 0.1607 0.1227 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D12 mock treatment -0.161 -0.173 -0.15 -0.476 -0.607 -0.34 -0.42 -0.426913476664919 -0.418218324588815 -0.5204 -0.9359 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D13 compound treatment 0.868 0.856 0.73 0.103 -0.0278 -0.02 -0.125 -0.131913476664919 -0.129226731450292 0.3392 0.4562 3067964 PK04_095075 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D14 compound treatment -0.452 -0.464 -0.4 0.711 0.58 0.32 0.121 0.114086523335081 0.111762868251662 0.0206 0.0395 3068230 PK04_095076 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D15 mock treatment 0.35 0.338 0.29 0.543 0.412 0.23 -0.053 -0.0599134766649187 -0.0586931900741104 0.2646 0.7098 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D16 mock treatment -0.258 -0.27 -0.23 -0.361 -0.492 -0.27 0.179 0.172086523335081 0.168581554360253 -0.1928 -0.4889 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D17 compound treatment 1.308 1.3 0.97 0.606 0.475 0.26 -0.69 -0.696913476664919 -0.682719104749496 0.3153 0.2602 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D18 compound treatment -0.824 -0.836 -0.71 -1.268 -1.4 -0.77 -0.806 -0.812913476664919 -0.796356476966678 -1.3187 -0.999 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D19 compound treatment 0.607 0.595 0.51 1.167 1.04 0.53 -0.615 -0.621913476664919 -0.609246665815974 0.2482 0.26 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D20 compound treatment 3.536 3.52 1.38 -0.605 -0.736 -0.41 0.233 0.226086523335081 0.22148171039239 0.6908 0.4741 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D21 compound treatment 0.333 0.321 0.27 2.771 2.64 0.8 0.314 0.307086523335081 0.300831944440594 0.7925 0.8852 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D22 compound treatment 0.788 0.776 0.66 0.186 0.0552 0.03 0.233 0.226086523335081 0.22148171039239 0.5286 0.7549 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D23 compound treatment -0.351 -0.363 -0.31 -0.615 -0.746 -0.41 -0.425 -0.431913476664919 -0.423116487184383 -0.6614 -0.9913 3187357 PK04_095083 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 D24 compound treatment 5.182 5.17 1.51 2.325 2.19 0.75 5.136 5.12908652333508 1.72946428939238 2.3019 0.9532 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E01 mock treatment 1.0 0.988 0.84 -0.125 -0.256 -0.14 0.45 0.443086523335081 0.434061967040049 0.6568 0.6839 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E02 mock treatment -0.192 -0.204 -0.17 -0.321 -0.452 -0.25 0.238 0.231086523335081 0.226379872987958 -0.1141 -0.3007 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E03 compound treatment -0.229 -0.241 -0.21 -1.079 -1.21 -0.67 0.12 0.113086523335081 0.110783235732549 -0.441 -0.6226 3068636 PK04_095085 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E04 compound treatment 1.341 1.33 0.98 0.31 0.179 0.1 -0.111 -0.117913476664919 -0.115511876182701 0.5548 0.5609 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E05 compound treatment 2.321 2.31 1.22 2.36 2.23 0.75 2.154 2.14708652333508 1.36188391071207 1.9227 0.9735 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E06 compound treatment 1.31 1.3 0.97 0.347 0.216 0.12 0.481 0.474086523335081 0.464430575132571 0.8954 0.8296 3186428 PK04_095088 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E07 compound treatment 0.351 0.339 0.29 0.548 0.417 0.23 -0.462 -0.468913476664919 -0.459362890391588 0.0353 0.0598 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E08 compound treatment -0.138 -0.15 -0.13 -0.31 -0.441 -0.24 -0.786 -0.792913476664919 -0.776763826584406 -0.6631 -0.8046 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E09 mock treatment 1.162 1.15 0.91 0.212 0.0812 0.04 0.111 0.104086523335081 0.101966543060526 0.6117 0.6653 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E10 mock treatment 1.314 1.3 0.97 -0.455 -0.586 -0.32 1.957 1.95008652333508 1.31516368657379 1.1315 0.6796 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E11 compound treatment 1.063 1.05 0.87 0.0 -0.131 -0.07 1.927 1.92008652333508 1.30755407926971 1.2169 0.7733 3068004 PK04_095091 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E12 compound treatment -1.048 -1.06 -0.91 0.325 0.194 0.11 1.375 1.36808652333508 1.13693947156609 0.1951 0.1338 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E13 compound treatment 0.115 0.103 0.09 0.148 0.0172 0.01 0.6 0.593086523335081 0.581006844907094 0.3918 0.6667 3187346 PK04_095093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCN3CCOCC3)c4ccccc4C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E14 compound treatment -0.312 -0.324 -0.28 -0.267 -0.398 -0.22 -0.2 -0.206913476664919 -0.202699170383815 -0.4038 -0.9909 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E15 compound treatment -0.294 -0.306 -0.26 0.391 0.26 0.14 0.29 0.283086523335081 0.277320763981867 0.0921 0.2261 3067574 PK04_095095 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E16 compound treatment 0.441 0.429 0.37 0.176 0.0452 0.02 -0.72 -0.726913476664919 -0.712108080322906 -0.1849 -0.2307 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E17 mock treatment 0.615 0.603 0.52 0.731 0.6 0.33 0.696 0.689086523335081 0.675051566742003 0.879 0.9638 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E18 mock treatment 3.464 3.45 1.37 0.258 0.127 0.07 0.138 0.131086523335081 0.128416621076594 0.9081 0.6571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E19 compound treatment -0.219 -0.231 -0.2 1.71 1.58 0.65 0.655 0.648086523335081 0.634886633458344 0.6295 0.6756 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E20 compound treatment 1.533 1.52 1.04 2.057 1.93 0.71 1.237 1.23008652333508 1.08243567155813 1.6339 0.9849 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E21 compound treatment -0.129 -0.141 -0.12 2.028 1.9 0.71 0.931 0.924086523335081 0.905265208733708 0.8605 0.7456 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E22 compound treatment 0.152 0.14 0.12 2.563 2.43 0.78 0.464 0.457086523335081 0.447776822307639 0.7752 0.8584 3187591 PK04_095100 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E23 compound treatment 0.452 0.44 0.38 0.553 0.422 0.23 3.2 3.19308652333508 1.54299198691207 1.2428 0.7742 3187263 PK04_095101 CC(C)N1[C@H]([C@H](C(=O)NCc2ccccc2)c3ccccc3C1=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 E24 compound treatment 0.462 0.45 0.38 1.342 1.21 0.58 1.769 1.76208652333508 1.26503298758393 1.2848 0.891 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F01 mock treatment 0.789 0.777 0.66 0.742 0.611 0.34 0.826 0.819086523335081 0.802403794226776 1.0419 0.9513 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F02 mock treatment -0.441 -0.453 -0.39 0.174 0.0432 0.02 -0.667 -0.673913476664919 -0.660187556809883 -0.591 -0.7717 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F03 compound treatment 0.917 0.905 0.77 -0.406 -0.537 -0.3 1.079 1.07208652333508 1.01193719534161 0.8598 0.6573 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F04 compound treatment 0.848 0.836 0.71 -0.781 -0.912 -0.5 -0.522 -0.528913476664919 -0.518140841538406 -0.1773 -0.1744 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F05 compound treatment 0.097 0.0851 0.07 1.867 1.74 0.68 2.542 2.53508652333508 1.44014813818955 1.2662 0.7942 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F06 compound treatment 2.414 2.4 1.23 2.067 1.94 0.71 -0.179 -0.185913476664919 -0.182126887482429 1.0178 0.709 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F07 compound treatment 0.533 0.521 0.45 0.531 0.4 0.22 0.286 0.279086523335081 0.273402233905412 0.5428 0.9562 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F08 compound treatment 1.308 1.3 0.97 -1.095 -1.23 -0.68 0.483 0.476086523335081 0.466389840170798 0.436 0.3436 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F09 mock treatment -0.5 -0.512 -0.44 0.023 -0.108 -0.06 -0.1 -0.106913476664919 -0.104735918472451 -0.3476 -0.7656 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F10 mock treatment -0.22 -0.232 -0.2 -0.143 -0.274 -0.15 -0.208 -0.214913476664919 -0.210536230536724 -0.3234 -0.9908 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F11 compound treatment -0.089 -0.101 -0.09 0.143 0.0122 0.01 0.207 0.200086523335081 0.196011264895435 0.0673 0.3139 3187257 PK04_095109 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F12 compound treatment 0.512 0.5 0.43 2.167 2.04 0.73 0.177 0.170086523335081 0.166622289322026 0.7621 0.8875 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F13 compound treatment -0.207 -0.219 -0.19 0.138 0.00719 0.0 0.333 0.326086523335081 0.319444962303753 0.0787 0.2125 3068554 PK04_095111 COCCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F14 compound treatment 0.03 0.0181 0.02 -0.353 -0.484 -0.27 -0.222 -0.228913476664919 -0.224251085804315 -0.2749 -0.7869 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F15 compound treatment -0.17 -0.182 -0.16 0.943 0.812 0.45 0.909 0.902086523335081 0.883713293313207 0.6796 0.6773 3186423 PK04_095113 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F16 compound treatment 0.256 0.244 0.21 0.543 0.412 0.23 0.393 0.386086523335081 0.378222913450571 0.4704 0.9632 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F17 mock treatment 0.414 0.402 0.34 -0.677 -0.808 -0.45 -0.214 -0.220913476664919 -0.216414025651406 -0.1842 -0.3051 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F18 mock treatment 0.429 0.417 0.36 -0.094 -0.225 -0.12 -0.074 -0.0809134766649187 -0.0792654729754967 0.0884 0.2292 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F19 compound treatment -0.722 -0.734 -0.63 -0.694 -0.825 -0.46 -0.455 -0.461913476664919 -0.452505462757792 -0.8867 -0.9875 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F20 compound treatment 0.462 0.45 0.38 0.333 0.202 0.11 0.286 0.279086523335081 0.273402233905412 0.4446 0.9164 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F21 compound treatment -0.419 -0.431 -0.37 1.0 0.869 0.48 -0.964 -0.970913476664919 -0.951138414986633 -0.4845 -0.4298 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F22 compound treatment -0.239 -0.251 -0.21 -0.59 -0.721 -0.4 -0.808 -0.814913476664919 -0.798315742004906 -0.8147 -0.8879 3187524 PK04_095118 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F23 compound treatment 0.17 0.158 0.14 1.031 0.9 0.49 0.769 0.762086523335081 0.746564740637298 0.7921 0.8769 3068017 PK04_095119 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)O)c4ccccc4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 F24 compound treatment 2.233 2.22 1.2 1.6 1.47 0.63 -0.135 -0.141913476664919 -0.139023056641429 0.978 0.7169 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G01 compound treatment 1.053 1.04 0.87 -0.321 -0.452 -0.25 -0.862 -0.868913476664919 -0.851215898037042 -0.1344 -0.1082 3186418 PK04_095121 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G02 compound treatment -0.03 -0.0419 -0.04 1.697 1.57 0.65 -0.848 -0.854913476664919 -0.837501042769451 -0.1287 -0.1213 3067966 PK04_095122 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCN3CCOCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G03 mock treatment -0.867 -0.879 -0.75 0.459 0.328 0.18 0.192 0.185086523335081 0.18131677710873 -0.2245 -0.2827 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G04 mock treatment -1.607 -1.62 -1.38 0.306 0.175 0.1 -0.313 -0.319913476664919 -0.313397645043656 -0.9243 -0.6497 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G05 compound treatment -0.161 -0.173 -0.15 0.476 0.345 0.19 -0.364 -0.370913476664919 -0.363358903518451 -0.185 -0.4241 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G06 compound treatment -0.512 -0.524 -0.45 -0.295 -0.426 -0.24 2.109 2.10208652333508 1.35168106138335 0.3859 0.2674 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G07 compound treatment 0.382 0.37 0.32 2.2 2.07 0.73 0.742 0.735086523335081 0.72011466262123 1.0201 0.9504 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G08 compound treatment 0.433 0.421 0.36 -0.097 -0.228 -0.13 3.08 3.07308652333508 1.52643445178527 1.0165 0.6461 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G09 compound treatment 0.63 0.618 0.53 0.162 0.0312 0.02 0.364 0.357086523335081 0.349813570396276 0.5171 0.8155 3187442 PK04_095127 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G10 compound treatment 0.032 0.0201 0.02 -0.725 -0.856 -0.47 -0.036 -0.0429134766649187 -0.0420394372491786 -0.2874 -0.6049 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G11 compound treatment 0.405 0.393 0.34 1.902 1.77 0.69 0.029 0.0220865233350813 0.0216366764932078 0.6026 0.7885 3187434 PK04_095129 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G12 compound treatment 0.31 0.298 0.25 1.372 1.24 0.58 0.214 0.207086523335081 0.20286869252923 0.6007 0.8999 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G13 compound treatment 0.457 0.445 0.38 0.563 0.432 0.24 -0.655 -0.661913476664919 -0.648431966580519 -0.0167 -0.0212 3068507 PK04_095131 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G14 compound treatment -0.455 -0.467 -0.4 -0.59 -0.721 -0.4 -1.879 -1.88591347666492 -1.84750216997561 -1.5271 -0.7906 3187162 PK04_095132 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G15 compound treatment -0.027 -0.0389 -0.03 5.065 4.93 0.95 1.071 1.06408652333508 1.00810516415977 1.1107 0.802 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G16 compound treatment 3.593 3.58 1.39 4.852 4.72 0.94 0.488 0.481086523335081 0.471288002766367 1.6155 0.9281 3187426 PK04_095134 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G17 compound treatment 0.286 0.274 0.23 0.514 0.383 0.21 0.407 0.400086523335081 0.391937768718162 0.4839 0.9612 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G18 compound treatment -0.429 -0.441 -0.38 -0.114 -0.245 -0.14 -0.057 -0.0639134766649187 -0.0626117201505649 -0.3319 -0.8187 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G19 mock treatment 0.033 0.0211 0.02 -0.088 -0.219 -0.12 -0.115 -0.121913476664919 -0.119430406259156 -0.1283 -0.7509 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G20 mock treatment 0.793 0.781 0.67 0.625 0.494 0.27 0.52 0.513086523335081 0.502636243378003 0.8335 0.9478 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G21 compound treatment -0.4 -0.412 -0.35 1.077 0.946 0.5 -0.71 -0.716913476664919 -0.702311755131769 -0.3177 -0.3403 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G22 compound treatment -1.0 -1.01 -0.87 0.881 0.75 0.41 0.387 0.380086523335081 0.372345118335889 -0.0452 -0.0439 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G23 compound treatment 0.868 0.856 0.73 0.941 0.81 0.45 -0.294 -0.300913476664919 -0.294784627180497 0.511 0.5631 3068478 PK04_095139 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 G24 compound treatment 0.744 0.732 0.63 1.417 1.29 0.59 1.872 1.86508652333508 1.29323167385109 1.4504 0.9332 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H01 compound treatment 0.125 0.113 0.1 -0.067 -0.198 -0.11 -0.133 -0.139913476664919 -0.137063791603201 -0.0864 -0.4315 3068149 PK04_095141 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H02 compound treatment -0.242 -0.254 -0.22 0.581 0.45 0.25 2.419 2.41208652333508 1.41705839789435 0.8364 0.5749 3068236 PK04_095142 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H03 mock treatment 0.118 0.106 0.09 -0.152 -0.283 -0.16 0.882 0.875086523335081 0.857263215297139 0.4571 0.5217 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H04 mock treatment -0.567 -0.579 -0.49 -0.088 -0.219 -0.12 -0.5 -0.506913476664919 -0.496588926117906 -0.6423 -0.9027 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H05 compound treatment -0.424 -0.436 -0.37 -0.25 -0.381 -0.21 0.091 0.0840865233350813 0.0823738926782532 -0.2891 -0.6633 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H06 compound treatment 2.371 2.36 1.23 2.821 2.69 0.8 0.156 0.149086523335081 0.14605000642064 1.2554 0.8526 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H07 compound treatment 0.324 0.312 0.27 0.25 0.119 0.07 0.103 0.0960865233350812 0.0941294829076168 0.2465 0.8482 3068458 PK04_095145 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H08 compound treatment -0.692 -0.704 -0.6 -0.061 -0.192 -0.11 -0.6 -0.606913476664919 -0.594552178029269 -0.752 -0.8819 3068401 PK04_095146 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H09 compound treatment -0.69 -0.702 -0.6 1.05 0.919 0.5 0.357 0.350086523335081 0.34295614276248 0.1379 0.1621 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H10 compound treatment 0.424 0.412 0.35 -0.128 -0.259 -0.14 1.186 1.17908652333508 1.06070340634193 0.7333 0.6507 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H11 compound treatment 1.262 1.25 0.95 2.864 2.73 0.81 1.509 1.50208652333508 1.18460117728739 1.698 0.9876 3187589 PK04_095149 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H12 compound treatment 0.634 0.622 0.53 0.421 0.29 0.16 -0.426 -0.432913476664919 -0.424096119703497 0.1549 0.2216 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H13 compound treatment -1.161 -1.17 -1.0 -1.548 -1.68 -0.93 -0.115 -0.121913476664919 -0.119430406259156 -1.1836 -0.8631 3187261 PK04_095151 CC(C)N1[C@H]([C@H](C(=O)NC2CC2)c3ccccc3C1=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H14 compound treatment 1.094 1.08 0.89 3.161 3.03 0.83 3.613 3.60608652333508 1.59413450321973 1.9127 0.954 3186980 PK04_095152 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H15 compound treatment -1.657 -1.67 -1.43 -0.5 -0.631 -0.35 -1.0 -1.00691347666492 -0.986405185674724 -1.5947 -0.9012 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H16 compound treatment 0.267 0.255 0.22 0.27 0.139 0.08 -0.733 -0.739913476664919 -0.724843303071383 -0.2481 -0.3261 3186978 PK04_095154 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H17 compound treatment 3.769 3.76 1.4 0.484 0.353 0.2 3.375 3.36808652333508 1.56569782804543 1.8276 0.8652 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H18 compound treatment 2.208 2.2 1.2 -0.769 -0.9 -0.5 -0.788 -0.794913476664919 -0.778723091622633 -0.0459 -0.0304 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H19 mock treatment 0.375 0.363 0.31 0.553 0.422 0.23 -0.645 -0.651913476664919 -0.638635641389383 -0.0547 -0.0732 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H20 mock treatment 0.37 0.358 0.31 -0.333 -0.464 -0.26 -0.286 -0.292913476664919 -0.286947567027588 -0.1369 -0.2783 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H21 compound treatment -0.172 -0.184 -0.16 0.0 -0.131 -0.07 -1.379 -1.38591347666492 -1.35768591041879 -0.9164 -0.6695 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H22 compound treatment 0.806 0.794 0.68 0.041 -0.0898 -0.05 2.108 2.10108652333508 1.35145132144683 1.1437 0.7557 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H23 compound treatment 0.512 0.5 0.43 0.769 0.638 0.35 -0.195 -0.201913476664919 -0.197801007788247 0.3363 0.5714 3068599 PK04_095159 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NC4CC4)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 H24 compound treatment 3.949 3.94 1.42 1.673 1.54 0.65 3.76 3.75308652333508 1.61044777397059 2.1232 0.9467 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I01 compound treatment -0.692 -0.704 -0.6 -0.793 -0.924 -0.51 0.19 0.183086523335081 0.179357512070503 -0.5387 -0.6656 3187165 PK04_095161 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I02 compound treatment -0.222 -0.234 -0.2 0.034 -0.0968 -0.05 -0.095 -0.101913476664919 -0.0998377558768831 -0.204 -0.8876 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I03 compound treatment 0.0 -0.0119 -0.01 0.444 0.313 0.17 -0.52 -0.526913476664919 -0.516181576500178 -0.204 -0.3746 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I04 compound treatment 0.147 0.135 0.12 2.611 2.48 0.78 0.778 0.771086523335081 0.755381433309321 0.9534 0.8729 3068019 PK04_095164 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I05 mock treatment 1.077 1.07 0.88 0.567 0.436 0.24 1.042 1.03508652333508 0.993982327172 1.2202 0.905 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I06 mock treatment 0.735 0.723 0.62 1.083 0.952 0.51 0.214 0.207086523335081 0.20286869252923 0.7663 0.9296 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I07 compound treatment 1.419 1.41 1.0 2.056 1.93 0.71 0.043 0.0360865233350813 0.0353515317607987 1.0093 0.8211 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I08 compound treatment -0.175 -0.187 -0.16 0.943 0.812 0.45 -0.1 -0.106913476664919 -0.104735918472451 0.1064 0.2182 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I09 compound treatment 4.75 4.74 1.48 2.093 1.96 0.72 1.298 1.29108652333508 1.10726603607089 1.9086 0.9618 3067971 PK04_095167 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I10 compound treatment 0.923 0.911 0.78 -1.485 -1.62 -0.89 0.667 0.660086523335081 0.646642223687708 0.3076 0.2279 3068641 PK04_095168 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I11 compound treatment 0.361 0.349 0.3 1.083 0.952 0.51 0.727 0.720086523335081 0.705420174834526 0.8718 0.9496 3187358 PK04_095169 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I12 compound treatment 0.266 0.254 0.22 2.789 2.66 0.8 2.2 2.19308652333508 1.37204708290617 1.3789 0.8605 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I13 compound treatment 0.08 0.0681 0.06 -0.03 -0.161 -0.09 0.263 0.256086523335081 0.250870685965799 0.1272 0.4668 3067962 PK04_095171 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I14 compound treatment -0.536 -0.548 -0.47 -0.286 -0.417 -0.23 -0.13 -0.136913476664919 -0.13412489404586 -0.4809 -0.8922 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I15 compound treatment 0.467 0.455 0.39 -0.667 -0.798 -0.44 -0.444 -0.450913476664919 -0.441729505047542 -0.2849 -0.3873 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I16 compound treatment 0.438 0.426 0.36 0.667 0.536 0.3 -0.2 -0.206913476664919 -0.202699170383815 0.2644 0.5169 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I17 compound treatment -0.167 -0.179 -0.15 0.481 0.35 0.19 -0.045 -0.0519134766649187 -0.0508561299212013 -0.0059 -0.0236 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I18 compound treatment 0.581 0.569 0.49 0.029 -0.102 -0.06 0.462 0.455086523335081 0.445817557269412 0.5059 0.7637 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I19 compound treatment 1.077 1.07 0.88 1.853 1.72 0.68 0.167 0.160086523335081 0.15682596413089 0.9891 0.8826 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I20 compound treatment -0.257 -0.269 -0.23 0.415 0.284 0.16 1.481 1.47408652333508 1.17502990017578 0.6363 0.527 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I21 mock treatment 2.3 2.29 1.21 1.161 1.03 0.53 1.12 1.11308652333508 1.03115800923608 1.6011 0.9543 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I22 mock treatment 0.714 0.702 0.6 0.667 0.536 0.3 0.565 0.558086523335081 0.546719706738117 0.8334 0.9641 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I23 compound treatment 0.122 0.11 0.09 1.096 0.965 0.51 0.519 0.512086523335081 0.501656610858889 0.6384 0.8848 3068550 PK04_095179 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(C)C)C(=O)c3ccccc23)c4ccc(CO)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 I24 compound treatment 0.872 0.86 0.74 3.36 3.23 0.85 2.458 2.45108652333508 1.4245380469936 1.7376 0.9577 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J01 compound treatment 1.484 1.47 1.02 1.357 1.23 0.58 0.043 0.0360865233350813 0.0353515317607987 0.9454 0.8038 3187273 PK04_095181 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J02 compound treatment 0.444 0.432 0.37 -0.079 -0.21 -0.12 -0.16 -0.166913476664919 -0.163513869619269 0.052 0.1237 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J03 compound treatment 0.147 0.135 0.12 0.105 -0.0258 -0.01 -0.037 -0.0439134766649187 -0.0430190697682922 0.0336 0.271 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J04 compound treatment 0.111 0.0991 0.08 1.532 1.4 0.62 1.0 0.993086523335081 0.972859852552548 0.9674 0.8371 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J05 mock treatment -0.419 -0.431 -0.37 -0.281 -0.412 -0.23 0.321 0.314086523335081 0.307689372074389 -0.1665 -0.3134 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J06 mock treatment 0.76 0.748 0.64 -0.4 -0.531 -0.29 0.107 0.100086523335081 0.0980480129840714 0.2566 0.3611 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J07 compound treatment -0.088 -0.0999 -0.09 -0.471 -0.602 -0.33 -0.519 -0.525913476664919 -0.515201943981065 -0.5388 -0.8702 3186420 PK04_095185 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J08 compound treatment 0.296 0.284 0.24 -0.333 -0.464 -0.26 0.75 0.743086523335081 0.727951722774139 0.4126 0.5099 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J09 compound treatment -0.909 -0.921 -0.79 0.026 -0.105 -0.06 0.667 0.660086523335081 0.646642223687708 -0.1147 -0.1124 3186426 PK04_095187 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J10 compound treatment 0.324 0.312 0.27 0.313 0.182 0.1 0.08 0.0730865233350813 0.0715979349680032 0.2536 0.8621 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J11 compound treatment 0.115 0.103 0.09 0.515 0.384 0.21 0.423 0.416086523335081 0.40761188902398 0.4088 0.8736 3187270 PK04_095189 CC(C)NC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J12 compound treatment 1.647 1.64 1.07 0.804 0.673 0.37 3.567 3.56008652333508 1.58884124752933 1.7496 0.8967 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J13 compound treatment -0.68 -0.692 -0.59 0.32 0.189 0.1 -0.522 -0.528913476664919 -0.518140841538406 -0.5803 -0.7315 3186421 PK04_095191 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J14 compound treatment -0.083 -0.0949 -0.08 -0.265 -0.396 -0.22 -0.226 -0.232913476664919 -0.228169615880769 -0.3049 -0.9342 3068150 PK04_095192 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J15 compound treatment -0.462 -0.474 -0.41 0.472 0.341 0.19 -0.633 -0.639913476664919 -0.626880051160019 -0.487 -0.6326 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J16 compound treatment 2.927 2.92 1.31 2.611 2.48 0.78 3.885 3.87808652333508 1.62364221860441 2.1446 0.9627 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J17 compound treatment 0.382 0.37 0.32 0.0 -0.131 -0.07 -0.267 -0.273913476664919 -0.268334549164429 -0.0139 -0.0331 3067973 PK04_095195 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J18 compound treatment 1.92 1.91 1.14 -0.559 -0.69 -0.38 0.179 0.172086523335081 0.168581554360253 0.5336 0.4407 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J19 compound treatment 0.333 0.321 0.27 0.372 0.241 0.13 -0.567 -0.573913476664919 -0.562224304898519 -0.0891 -0.1393 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J20 compound treatment 0.231 0.219 0.19 0.882 0.751 0.42 -0.258 -0.264913476664919 -0.259517856492406 0.198 0.3778 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J21 mock treatment -0.571 -0.583 -0.5 1.115 0.984 0.52 0.63 0.623086523335081 0.610395820480503 0.3623 0.3847 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J22 mock treatment -0.676 -0.688 -0.59 0.138 0.00719 0.0 -0.318 -0.324913476664919 -0.318295807639224 -0.5211 -0.7791 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J23 compound treatment 0.658 0.646 0.55 0.063 -0.0678 -0.04 -0.154 -0.160913476664919 -0.157636074504588 0.2063 0.3584 3187082 PK04_095199 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 J24 compound treatment 4.086 4.07 1.43 0.875 0.744 0.41 -0.083 -0.0899134766649188 -0.0880821656475195 1.0139 0.6789 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K01 compound treatment 1.135 1.12 0.9 -0.848 -0.979 -0.54 -0.114 -0.120913476664919 -0.118450773740042 0.1401 0.1324 3187514 PK04_095201 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K02 compound treatment -0.531 -0.543 -0.46 -0.667 -0.798 -0.44 1.355 1.34808652333508 1.12940256555068 0.1295 0.0998 3187168 PK04_095202 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccc(OC(F)(F)F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K03 compound treatment -0.556 -0.568 -0.49 1.244 1.11 0.55 1.324 1.31708652333508 1.11748648229358 0.6829 0.5107 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K04 compound treatment -0.567 -0.579 -0.49 1.444 1.31 0.6 0.543 0.536086523335081 0.525167791317617 0.3633 0.3873 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K05 compound treatment -0.237 -0.249 -0.21 -0.184 -0.315 -0.17 0.333 0.326086523335081 0.319444962303753 -0.0389 -0.0922 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K06 compound treatment 1.077 1.07 0.88 -0.406 -0.537 -0.3 -0.857 -0.863913476664919 -0.846317735441474 -0.1528 -0.1217 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K07 mock treatment 0.368 0.356 0.3 -0.35 -0.481 -0.27 0.154 0.147086523335081 0.144090741382412 0.1056 0.2461 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K08 mock treatment 0.667 0.655 0.56 -0.219 -0.35 -0.19 0.741 0.734086523335081 0.719135030102117 0.627 0.6729 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K09 compound treatment 2.688 2.68 1.28 0.378 0.247 0.14 3.652 3.64508652333508 1.59855037275196 1.7391 0.8481 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K10 compound treatment -1.967 -1.98 -1.69 2.056 1.93 0.71 0.485 0.478086523335081 0.468349105209026 -0.2967 -0.1567 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K11 compound treatment 1.128 1.12 0.9 1.476 1.35 0.61 0.659 0.652086523335081 0.638805163534798 1.2379 0.9836 3068556 PK04_095209 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K12 compound treatment -0.18 -0.192 -0.16 3.366 3.24 0.85 0.865 0.858086523335081 0.840609462472207 0.8814 0.7304 3067978 PK04_095210 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K13 compound treatment -0.581 -0.593 -0.51 -0.229 -0.36 -0.2 -0.719 -0.725913476664919 -0.711128447803792 -0.8181 -0.9133 3068499 PK04_095211 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K14 compound treatment -0.806 -0.818 -0.7 -0.605 -0.736 -0.41 -0.964 -0.970913476664919 -0.951138414986633 -1.1877 -0.9512 3068588 PK04_095212 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K15 mock treatment -0.484 -0.496 -0.42 -0.364 -0.495 -0.27 -0.581 -0.587913476664919 -0.57593916016611 -0.7352 -0.9602 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K16 mock treatment 0.057 0.0451 0.04 -0.951 -1.08 -0.6 0.435 0.428086523335081 0.419367479253344 -0.0808 -0.1104 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K17 compound treatment 0.975 0.963 0.82 0.458 0.327 0.18 1.194 1.18708652333508 1.06417363698599 1.1943 0.8796 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K18 compound treatment 1.467 1.46 1.02 1.457 1.33 0.6 2.407 2.40008652333508 1.41472624351524 1.752 0.9502 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K19 compound treatment 0.206 0.194 0.17 0.395 0.264 0.15 -0.517 -0.523913476664919 -0.513242678942837 -0.1162 -0.2079 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K20 compound treatment -1.296 -1.31 -1.12 0.132 0.00119 0.0 -1.583 -1.58991347666492 -1.55753094431797 -1.5445 -0.8055 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K21 compound treatment -1.0 -1.01 -0.87 0.368 0.237 0.13 -0.314 -0.320913476664919 -0.314377277562769 -0.6054 -0.651 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K22 compound treatment -1.6 -1.61 -1.38 -0.163 -0.294 -0.16 0.833 0.826086523335081 0.809261221860571 -0.4223 -0.2628 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K23 mock treatment -1.355 -1.37 -1.17 0.053 -0.0778 -0.04 -0.71 -0.716913476664919 -0.702311755131769 -1.1051 -0.8101 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 K24 mock treatment 1.355 1.34 0.98 5.806 5.68 0.98 5.0 4.99308652333508 1.71982097384095 2.1248 0.9619 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L01 compound treatment -0.586 -0.598 -0.51 0.919 0.788 0.44 0.355 0.348086523335081 0.340996877724253 0.1532 0.2034 3187175 PK04_095219 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L02 compound treatment 0.516 0.504 0.43 -0.206 -0.337 -0.19 0.571 0.564086523335081 0.552597501852798 0.4605 0.635 3186714 PK04_095220 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L03 compound treatment -0.6 -0.612 -0.52 -0.359 -0.49 -0.27 -0.429 -0.435913476664919 -0.427035017260838 -0.7049 -0.9688 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L04 compound treatment -0.2 -0.212 -0.18 0.108 -0.0228 -0.01 -0.324 -0.330913476664919 -0.324173602753906 -0.299 -0.8048 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L05 compound treatment -0.385 -0.397 -0.34 -1.548 -1.68 -0.93 -1.545 -1.55191347666492 -1.52030490859166 -1.6093 -0.8876 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L06 compound treatment -0.788 -0.8 -0.68 -0.605 -0.736 -0.41 -1.278 -1.28491347666492 -1.25874302598831 -1.3564 -0.9108 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L07 mock treatment -1.419 -1.43 -1.22 -0.605 -0.736 -0.41 0.583 0.576086523335081 0.564353092082162 -0.6153 -0.4372 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L08 mock treatment -0.115 -0.127 -0.11 -0.75 -0.881 -0.49 -0.567 -0.573913476664919 -0.562224304898519 -0.6683 -0.8892 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L09 compound treatment 0.719 0.707 0.6 1.465 1.33 0.6 1.541 1.53408652333508 1.19530462850489 1.3877 0.9445 3187518 PK04_095225 CN(C)CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L10 compound treatment 0.95 0.938 0.8 0.244 0.113 0.06 0.317 0.310086523335081 0.303770841997935 0.6746 0.7844 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L11 compound treatment 0.385 0.373 0.32 0.233 0.102 0.06 -1.8 -1.80691347666492 -1.77011120096563 -0.8052 -0.4474 3187076 PK04_095227 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L12 compound treatment 4.85 4.84 1.49 1.093 0.962 0.51 4.347 4.34008652333508 1.66770533111704 2.117 0.923 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L13 compound treatment -0.3 -0.312 -0.27 1.514 1.38 0.61 -0.065 -0.0719134766649187 -0.070448780303474 0.16 0.2376 3187347 PK04_095229 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(C)C)C(=O)c3ccccc32)c4ccc(CO)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L14 compound treatment 0.324 0.312 0.27 0.147 0.0162 0.01 0.034 0.0270865233350813 0.0265348390887759 0.1746 0.6505 3068194 PK04_095230 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(C)C)C4=O)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L15 mock treatment -0.116 -0.128 -0.11 -1.649 -1.78 -0.98 0.189 0.182086523335081 0.17837787955139 -0.528 -0.5251 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L16 mock treatment 0.152 0.14 0.12 0.026 -0.105 -0.06 -0.061 -0.0679134766649187 -0.0665302502270195 -0.0027 -0.018 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L17 compound treatment -1.226 -1.24 -1.06 0.273 0.142 0.08 -0.667 -0.673913476664919 -0.660187556809883 -0.9469 -0.7575 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L18 compound treatment -0.433 -0.445 -0.38 -0.359 -0.49 -0.27 -0.469 -0.475913476664919 -0.466220318025383 -0.6451 -0.9777 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L19 compound treatment -0.129 -0.141 -0.12 -0.775 -0.906 -0.5 -0.267 -0.273913476664919 -0.268334549164429 -0.5135 -0.8844 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L20 compound treatment 0.481 0.469 0.4 -0.308 -0.439 -0.24 0.581 0.574086523335081 0.562393827043935 0.4163 0.5686 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L21 compound treatment 0.182 0.17 0.15 0.317 0.186 0.1 0.541 0.534086523335081 0.523208526279389 0.4455 0.806 3187163 PK04_095235 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(F)cc(c3)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L22 compound treatment -0.212 -0.224 -0.19 -0.333 -0.464 -0.26 -0.514 -0.520913476664919 -0.510303781385497 -0.5531 -0.9184 3186433 PK04_095236 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L23 mock treatment 0.073 0.0611 0.05 0.491 0.36 0.2 -1.25 -1.25691347666492 -1.23131331545313 -0.5658 -0.4532 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 L24 mock treatment 0.143 0.131 0.11 0.683 0.552 0.31 0.302 0.295086523335081 0.28907635421123 0.4078 0.9374 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M01 compound treatment 1.0 0.988 0.84 3.115 2.98 0.83 -0.435 -0.441913476664919 -0.432912812375519 0.7168 0.5686 3187444 PK04_095237 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M02 compound treatment -1.333 -1.34 -1.15 0.765 0.634 0.35 0.5 0.493086523335081 0.48304359299573 -0.1827 -0.141 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M03 compound treatment 0.235 0.223 0.19 0.543 0.412 0.23 0.12 0.113086523335081 0.110783235732549 0.3056 0.9638 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M04 compound treatment 2.161 2.15 1.19 2.581 2.45 0.78 0.783 0.776086523335081 0.760279595904889 1.5731 0.9772 3068649 PK04_095240 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M05 compound treatment 0.103 0.0911 0.08 2.778 2.65 0.8 0.136 0.129086523335081 0.126457356038367 0.5787 0.713 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M06 compound treatment -0.25 -0.262 -0.22 0.686 0.555 0.31 0.556 0.549086523335081 0.537903014066094 0.3584 0.5443 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M07 compound treatment 4.567 4.56 1.47 2.789 2.66 0.8 0.0 -0.00691347666491874 -0.00677266656108768 1.3064 0.7806 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M08 compound treatment 0.714 0.702 0.6 2.273 2.14 0.74 2.056 2.04908652333508 1.33931900961194 1.5471 0.9412 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M09 mock treatment 1.848 1.84 1.12 1.367 1.24 0.58 1.25 1.24308652333508 1.08783070193858 1.6105 0.9666 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M10 mock treatment 1.767 1.76 1.1 -0.375 -0.506 -0.28 1.24 1.23308652333508 1.08368576978302 1.0997 0.7006 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M11 compound treatment 0.212 0.2 0.17 0.231 0.1 0.06 -0.091 -0.0979134766649187 -0.0959192258004286 0.0754 0.3698 3186422 PK04_095245 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M12 compound treatment 1.956 1.94 1.14 1.425 1.29 0.59 1.917 1.91008652333508 1.30498622872019 1.7578 0.9579 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M13 mock treatment 0.808 0.796 0.68 -0.385 -0.516 -0.29 0.0 -0.00691347666491874 -0.00677266656108768 0.2245 0.3042 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M14 mock treatment -0.259 -0.271 -0.23 0.536 0.405 0.22 0.174 0.167086523335081 0.163683391764685 0.0901 0.2492 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M15 compound treatment 0.097 0.0851 0.07 1.146 1.02 0.52 -0.458 -0.464913476664919 -0.455444360315133 0.0818 0.1172 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M16 compound treatment 0.9 0.888 0.76 2.815 2.68 0.8 0.44 0.433086523335081 0.424265641848912 1.1462 0.969 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M17 compound treatment 0.448 0.436 0.37 0.267 0.136 0.08 0.0 -0.00691347666491874 -0.00677266656108768 0.2549 0.6698 3187431 PK04_095249 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M18 compound treatment 0.323 0.311 0.27 -0.463 -0.594 -0.33 -0.828 -0.834913476664919 -0.817908392387178 -0.5081 -0.5519 3187074 PK04_095250 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M19 compound treatment 0.03 0.0181 0.02 2.742 2.61 0.79 1.24 1.23308652333508 1.08368576978302 1.0932 0.8136 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M20 compound treatment 1.44 1.43 1.01 2.026 1.9 0.71 1.03 1.02308652333508 0.988029650291598 1.5606 0.9884 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M21 compound treatment 2.281 2.27 1.21 1.059 0.928 0.5 1.185 1.17808652333508 1.06026798820296 1.5988 0.9492 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M22 compound treatment -1.025 -1.04 -0.89 0.0 -0.131 -0.07 0.038 0.0310865233350813 0.0304533691652305 -0.536 -0.6022 3187428 PK04_095254 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M23 compound treatment 0.0 -0.0119 -0.01 0.417 0.286 0.16 0.379 0.372086523335081 0.36450805818298 0.2959 0.7445 3187081 PK04_095255 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 M24 compound treatment 0.659 0.647 0.55 -0.189 -0.32 -0.18 2.864 2.85708652333508 1.49435413332144 1.0802 0.6737 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N01 compound treatment -0.071 -0.0829 -0.07 -0.429 -0.56 -0.31 -0.136 -0.142913476664919 -0.140002689160542 -0.3004 -0.8659 3187360 PK04_095257 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N02 compound treatment 0.027 0.0151 0.01 -0.286 -0.417 -0.23 -0.071 -0.0779134766649187 -0.0763265754181558 -0.1696 -0.6979 3068231 PK04_095258 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N03 compound treatment 0.143 0.131 0.11 0.0 -0.131 -0.07 0.077 0.0700865233350813 0.0686590374106623 0.0626 0.4175 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N04 compound treatment -0.947 -0.959 -0.82 -0.87 -1.0 -0.55 -0.344 -0.350913476664919 -0.343766253136178 -0.9912 -0.9466 3187527 PK04_095260 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)O)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N05 compound treatment -0.081 -0.0929 -0.08 -0.488 -0.619 -0.34 0.4 0.393086523335081 0.385080341084367 -0.021 -0.0402 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N06 compound treatment 0.972 0.96 0.82 1.659 1.53 0.64 -0.161 -0.167913476664919 -0.164493502138383 0.7504 0.7107 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N07 compound treatment 0.6 0.588 0.5 0.286 0.155 0.09 0.067 0.0600865233350813 0.0588627122195259 0.3738 0.728 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N08 compound treatment 0.618 0.606 0.52 0.794 0.663 0.37 -0.429 -0.435913476664919 -0.427035017260838 0.2643 0.3454 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N09 mock treatment 0.515 0.503 0.43 1.0 0.869 0.48 -1.241 -1.24791347666492 -1.22249662278111 -0.1801 -0.1303 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N10 mock treatment -0.273 -0.285 -0.24 -0.226 -0.357 -0.2 -0.042 -0.0489134766649187 -0.0479172323638604 -0.2821 -0.8899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N11 compound treatment 0.179 0.167 0.14 0.441 0.31 0.17 0.185 0.178086523335081 0.174459349474935 0.2822 0.9962 3187070 PK04_095265 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N12 compound treatment 0.615 0.603 0.52 0.825 0.694 0.38 2.548 2.54108652333508 1.44123791760067 1.3513 0.8563 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N13 mock treatment 0.467 0.455 0.39 -0.48 -0.611 -0.34 -0.773 -0.779913476664919 -0.764028603835928 -0.4113 -0.4464 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N14 mock treatment -0.75 -0.762 -0.65 -0.037 -0.168 -0.09 -0.32 -0.326913476664919 -0.320255072677451 -0.6146 -0.8398 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N15 compound treatment -0.667 -0.679 -0.58 -0.912 -1.04 -0.58 0.265 0.258086523335081 0.252829951004026 -0.5219 -0.6096 3186424 PK04_095267 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCCN6CCOCC6)c7ccc(cc7)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N16 compound treatment 2.769 2.76 1.29 -0.079 -0.21 -0.12 -0.483 -0.489913476664919 -0.479935173292974 0.4001 0.2899 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N17 compound treatment -0.129 -0.141 -0.12 0.676 0.545 0.3 0.097 0.0900865233350813 0.088251687792935 0.1554 0.462 3068455 PK04_095269 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N18 compound treatment 0.321 0.309 0.26 -0.781 -0.912 -0.5 -0.481 -0.487913476664919 -0.477975908254747 -0.4143 -0.5575 3068137 PK04_095270 CN(C)CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N19 compound treatment 0.615 0.603 0.52 0.133 0.00219 0.0 -0.296 -0.302913476664919 -0.296743892218724 0.1271 0.2137 3068647 PK04_095271 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N20 compound treatment -0.423 -0.435 -0.37 1.567 1.44 0.63 2.063 2.05608652333508 1.34097374925129 0.9205 0.6034 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N21 compound treatment 0.172 0.16 0.14 -0.025 -0.156 -0.09 0.852 0.845086523335081 0.82787423972373 0.5073 0.6014 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N22 compound treatment -0.361 -0.373 -0.32 0.0 -0.131 -0.07 -0.182 -0.188913476664919 -0.185065785039769 -0.3327 -0.8855 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N23 compound treatment -0.024 -0.0359 -0.03 0.323 0.192 0.11 0.643 0.636086523335081 0.62313104322898 0.4034 0.6374 3068468 PK04_095275 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 N24 compound treatment 0.194 0.182 0.16 0.871 0.74 0.41 0.216 0.209086523335081 0.204827957567458 0.4443 0.9195 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O01 compound treatment -0.125 -0.137 -0.12 -0.407 -0.538 -0.3 0.07 0.0630865233350813 0.0618016097768668 -0.2035 -0.6254 3068590 PK04_095277 CC(C)NC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O02 compound treatment -1.839 -1.85 -1.58 0.689 0.558 0.31 -0.893 -0.899913476664919 -0.881584506129565 -1.2446 -0.6773 3067977 PK04_095278 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O03 compound treatment -0.187 -0.199 -0.17 -0.175 -0.306 -0.17 0.036 0.0290865233350813 0.0284941041270032 -0.1793 -0.7426 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O04 compound treatment -0.676 -0.688 -0.59 2.026 1.9 0.71 -0.286 -0.292913476664919 -0.286947567027588 -0.098 -0.1019 3068637 PK04_095280 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O05 compound treatment -1.065 -1.08 -0.92 0.311 0.18 0.1 -1.345 -1.35191347666492 -1.32437840476893 -1.2388 -0.7665 3068459 PK04_095281 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O06 compound treatment 2.154 2.14 1.19 1.654 1.52 0.64 -1.433 -1.43991347666492 -1.41058606645093 0.2412 0.1236 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O07 compound treatment 0.31 0.298 0.25 0.026 -0.105 -0.06 -1.156 -1.16291347666492 -1.13922785865645 -0.544 -0.4654 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O08 compound treatment 1.8 1.79 1.11 0.116 -0.0148 -0.01 -0.714 -0.720913476664919 -0.706230285208224 0.2276 0.1732 3187364 PK04_095284 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O09 compound treatment -0.7 -0.712 -0.61 0.343 0.212 0.12 -0.219 -0.225913476664919 -0.221312188246974 -0.4115 -0.6252 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O10 compound treatment -1.097 -1.11 -0.95 -0.111 -0.242 -0.13 -0.385 -0.391913476664919 -0.383931186419838 -0.8462 -0.8203 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O11 mock treatment 0.818 0.806 0.69 0.237 0.106 0.06 -0.941 -0.947913476664919 -0.928606867047019 -0.1043 -0.0901 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O12 mock treatment -0.4 -0.412 -0.35 -0.029 -0.16 -0.09 -0.242 -0.248913476664919 -0.243843736186588 -0.3951 -0.9034 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O13 compound treatment 0.0 -0.0119 -0.01 -0.061 -0.192 -0.11 -0.321 -0.327913476664919 -0.321234705196565 -0.2525 -0.7462 3068644 PK04_095287 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O14 compound treatment -0.154 -0.166 -0.14 0.021 -0.11 -0.06 0.5 0.493086523335081 0.48304359299573 0.162 0.3194 3068464 PK04_095288 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O15 compound treatment -1.875 -1.89 -1.61 0.222 0.0912 0.05 0.433 0.426086523335081 0.417408214215117 -0.6614 -0.3967 3187516 PK04_095289 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCc6ccccc6)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O16 compound treatment -0.229 -0.241 -0.21 1.341 1.21 0.58 2.071 2.06408652333508 1.34285657895473 0.9885 0.67 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O17 compound treatment -0.514 -0.526 -0.45 -0.229 -0.36 -0.2 -0.576 -0.582913476664919 -0.571040997570542 -0.7041 -0.9344 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O18 compound treatment -1.314 -1.33 -1.13 -0.86 -0.991 -0.55 0.0 -0.00691347666491874 -0.00677266656108768 -0.9746 -0.7741 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O19 compound treatment -0.037 -0.0489 -0.04 -0.395 -0.526 -0.29 -0.581 -0.587913476664919 -0.57593916016611 -0.5244 -0.8112 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O20 compound treatment -0.25 -0.262 -0.22 1.885 1.75 0.68 -0.448 -0.454913476664919 -0.445648035123997 0.0079 0.0093 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O21 compound treatment 0.333 0.321 0.27 -0.485 -0.616 -0.34 -0.6 -0.606913476664919 -0.594552178029269 -0.3812 -0.5165 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O22 compound treatment 0.0 -0.0119 -0.01 0.171 0.0402 0.02 0.343 0.336086523335081 0.329241287494889 0.1971 0.5969 3187161 PK04_095296 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O23 compound treatment 0.714 0.702 0.6 -0.206 -0.337 -0.19 0.718 0.711086523335081 0.696603482162503 0.6413 0.6835 3187267 PK04_095297 CC(C)CNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 O24 compound treatment 0.094 0.0821 0.07 1.59 1.46 0.63 0.711 0.704086523335081 0.689746054528708 0.8024 0.8566 3068502 PK04_095298 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P01 compound treatment -1.941 -1.95 -1.67 -0.488 -0.619 -0.34 -0.531 -0.537913476664919 -0.526957534210428 -1.4658 -0.8216 3068591 PK04_095299 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P02 compound treatment -0.55 -0.562 -0.48 3.0 2.87 0.82 -1.565 -1.57191347666492 -1.53989755897393 -0.6935 -0.3833 3187521 PK04_095300 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P03 compound treatment -0.125 -0.137 -0.12 -1.481 -1.61 -0.89 -0.444 -0.450913476664919 -0.441729505047542 -0.8369 -0.8359 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P04 compound treatment -1.405 -1.42 -1.21 -0.82 -0.951 -0.53 -1.103 -1.10991347666492 -1.08730733514343 -1.6306 -0.9532 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P05 compound treatment -1.71 -1.72 -1.47 -1.854 -1.98 -1.1 -1.944 -1.95091347666492 -1.911178283718 -2.5868 -0.9761 3067579 PK04_095303 OCc1ccc([C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-])c(I)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P06 compound treatment -0.406 -0.418 -0.36 -0.7 -0.831 -0.46 -0.242 -0.248913476664919 -0.243843736186588 -0.6122 -0.9704 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P07 compound treatment -0.138 -0.15 -0.13 0.103 -0.0278 -0.02 -0.903 -0.909913476664919 -0.891380831320701 -0.5975 -0.6634 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P08 compound treatment -0.645 -0.657 -0.56 -0.541 -0.672 -0.37 -0.6 -0.606913476664919 -0.594552178029269 -0.8819 -0.9818 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P09 compound treatment -0.145 -0.157 -0.13 -1.44 -1.57 -0.87 2.077 2.07008652333508 1.34426292808373 0.1975 0.123 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P10 compound treatment 2.298 2.29 1.21 -0.341 -0.472 -0.26 0.268 0.261086523335081 0.255768848561367 0.6975 0.5506 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P11 mock treatment 0.451 0.439 0.38 1.357 1.23 0.58 0.75 0.743086523335081 0.727951722774139 0.9714 0.9684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P12 mock treatment -0.283 -0.295 -0.25 2.0 1.87 0.7 3.16 3.15308652333508 1.53756644902448 1.1471 0.6713 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P13 compound treatment 0.979 0.967 0.83 -0.32 -0.451 -0.25 -0.541 -0.547913476664919 -0.536753859401565 0.0237 0.0233 3187510 PK04_095309 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P14 compound treatment 2.156 2.14 1.19 1.952 1.82 0.69 0.289 0.282086523335081 0.276341131462753 1.2452 0.8882 3186495 PK04_095310 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCN5CCOCC5)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P15 compound treatment -0.646 -0.658 -0.56 0.192 0.0612 0.03 0.068 0.0610865233350813 0.0598423447386396 -0.2707 -0.4777 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P16 compound treatment 0.75 0.738 0.63 -1.351 -1.48 -0.82 0.364 0.357086523335081 0.349813570396276 0.0936 0.0857 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P17 compound treatment -0.647 -0.659 -0.56 -0.05 -0.181 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.3869 -0.6761 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P18 compound treatment -0.484 -0.496 -0.42 -0.568 -0.699 -0.39 -0.031 -0.0379134766649187 -0.0371412746536104 -0.4892 -0.8512 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P19 compound treatment -0.407 -0.419 -0.36 0.302 0.171 0.09 -0.469 -0.475913476664919 -0.466220318025383 -0.4213 -0.7076 3187513 PK04_095315 CC(C)CNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P20 compound treatment -0.182 -0.194 -0.17 2.213 2.08 0.73 -1.361 -1.36791347666492 -1.34005252507475 -0.4467 -0.2909 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P21 compound treatment 0.189 0.177 0.15 -0.887 -1.02 -0.56 1.566 1.55908652333508 1.20349772848427 0.4575 0.3422 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P22 compound treatment -0.167 -0.179 -0.15 1.385 1.25 0.59 0.447 0.440086523335081 0.431123069482708 0.4987 0.6711 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P23 compound treatment 0.146 0.134 0.11 -0.571 -0.702 -0.39 0.263 0.256086523335081 0.250870685965799 -0.0129 -0.027 3068469 PK04_095319 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2095 P24 compound treatment 3.549 3.54 1.38 4.087 3.96 0.9 2.511 2.50408652333508 1.43446479351313 2.1458 0.9816 3186794 PK04_095320 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A01 compound treatment -0.536 -0.548 -0.47 2.419 2.29 0.76 -0.417 -0.423913476664919 -0.415279427031474 -0.0724 -0.0736 3186490 PK04_096001 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A02 compound treatment 0.24 0.228 0.2 0.379 0.248 0.14 0.227 0.220086523335081 0.215603915277708 0.3163 0.9839 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A03 compound treatment 2.289 2.28 1.21 0.914 0.783 0.43 1.292 1.28508652333508 1.10487737469963 1.5872 0.936 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A04 compound treatment 0.323 0.311 0.27 0.216 0.0852 0.05 0.083 0.0760865233350813 0.0745368325253441 0.2238 0.7986 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A05 compound treatment 3.417 3.41 1.37 2.941 2.81 0.81 -0.565 -0.571913476664919 -0.560265039860292 0.9369 0.5549 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A06 compound treatment 3.1 3.09 1.33 1.78 1.65 0.67 -0.29 -0.296913476664919 -0.290866097104042 0.9857 0.6494 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A07 compound treatment 1.063 1.05 0.87 1.947 1.82 0.69 3.409 3.40208652333508 1.56992492419389 1.8103 0.9403 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A08 compound treatment 0.629 0.617 0.53 0.962 0.831 0.46 0.9 0.893086523335081 0.874896600641185 1.075 0.9596 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A09 compound treatment -0.677 -0.689 -0.59 0.655 0.524 0.29 0.0 -0.00691347666491874 -0.00677266656108768 -0.1767 -0.2692 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A10 compound treatment 0.059 0.0471 0.04 0.543 0.412 0.23 0.357 0.350086523335081 0.34295614276248 0.3528 0.8528 3186633 PK04_096010 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5C(F)(F)F)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A11 compound treatment -0.086 -0.0979 -0.08 2.444 2.31 0.76 -0.292 -0.298913476664919 -0.292825362142269 0.2222 0.271 3186986 PK04_096011 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A12 compound treatment 0.786 0.774 0.66 0.484 0.353 0.2 -0.333 -0.339913476664919 -0.332990295425929 0.3026 0.3949 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A13 mock treatment 0.379 0.367 0.31 -0.481 -0.612 -0.34 -0.05 -0.0569134766649187 -0.0557542925167695 -0.0462 -0.0993 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A14 mock treatment -0.833 -0.845 -0.72 0.08 -0.0508 -0.03 -0.1 -0.106913476664919 -0.104735918472451 -0.4938 -0.6759 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A15 compound treatment -0.658 -0.67 -0.57 2.241 2.11 0.74 -0.692 -0.698913476664919 -0.684678369787724 -0.3012 -0.2604 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A16 compound treatment -0.067 -0.0789 -0.07 0.382 0.251 0.14 0.0 -0.00691347666491874 -0.00677266656108768 0.0373 0.2414 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A17 compound treatment 0.241 0.229 0.2 4.12 3.99 0.9 -0.087 -0.0939134766649187 -0.092000695723974 0.5802 0.6261 3186485 PK04_096015 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A18 compound treatment 2.871 2.86 1.3 -0.562 -0.693 -0.38 -0.469 -0.475913476664919 -0.466220318025383 0.2621 0.1825 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A19 compound treatment 0.25 0.238 0.2 2.667 2.54 0.79 -0.231 -0.237913476664919 -0.233067778476338 0.4371 0.5171 3068405 PK04_096017 CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A20 compound treatment 1.429 1.42 1.01 1.4 1.27 0.59 0.345 0.338086523335081 0.331200552533117 1.1122 0.9176 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A21 compound treatment -0.278 -0.29 -0.25 0.824 0.693 0.38 -0.115 -0.121913476664919 -0.119430406259156 0.0091 0.0193 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A22 compound treatment -0.286 -0.298 -0.25 -0.382 -0.513 -0.28 0.208 0.201086523335081 0.196990897414549 -0.1969 -0.4591 3068200 PK04_096020 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCCN(C)C)C4=O)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A23 compound treatment 0.225 0.213 0.18 0.459 0.328 0.18 0.115 0.108086523335081 0.10588507313698 0.2711 0.9748 3068358 PK04_096021 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 A24 compound treatment 1.06 1.05 0.87 0.512 0.381 0.21 0.931 0.924086523335081 0.905265208733708 1.1473 0.9006 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B01 compound treatment -0.318 -0.33 -0.28 0.0 -0.131 -0.07 0.04 0.0330865233350813 0.0324126342034578 -0.1859 -0.6344 3187511 PK04_096023 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCC(F)(F)F)c3ccc(cc3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B02 compound treatment 2.03 2.02 1.16 2.308 2.18 0.74 1.786 1.77908652333508 1.26981679401582 1.8332 0.9779 3187030 PK04_096024 OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B03 compound treatment -0.861 -0.873 -0.75 -0.769 -0.9 -0.5 -0.229 -0.235913476664919 -0.23110851343811 -0.8514 -0.9193 3187169 PK04_096025 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B04 compound treatment -0.562 -0.574 -0.49 0.41 0.279 0.15 -0.138 -0.144913476664919 -0.141961954198769 -0.2762 -0.5176 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B05 compound treatment 0.036 0.0241 0.02 0.03 -0.101 -0.06 0.214 0.207086523335081 0.20286869252923 0.0969 0.4583 3068457 PK04_096027 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B06 compound treatment -1.731 -1.74 -1.49 -1.226 -1.36 -0.75 -1.538 -1.54491347666492 -1.51344748095786 -2.1671 -0.9621 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B07 compound treatment 0.207 0.195 0.17 0.091 -0.0398 -0.02 -0.4 -0.406913476664919 -0.398625674206542 -0.1465 -0.3386 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B08 compound treatment -0.355 -0.367 -0.31 1.0 0.869 0.48 0.419 0.412086523335081 0.403693358947526 0.3293 0.4694 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B09 compound treatment -0.471 -0.483 -0.41 0.977 0.846 0.47 1.125 1.11808652333508 1.03345529856887 0.6283 0.5205 3068505 PK04_096031 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B10 compound treatment -0.886 -0.898 -0.77 -1.371 -1.5 -0.83 -1.0 -1.00691347666492 -0.986405185674724 -1.4919 -0.9943 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B11 compound treatment -0.585 -0.597 -0.51 0.308 0.177 0.1 -0.444 -0.450913476664919 -0.441729505047542 -0.4932 -0.7231 3068374 PK04_096033 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B12 compound treatment -0.786 -0.798 -0.68 1.302 1.17 0.57 1.172 1.16508652333508 1.05457407692386 0.5416 0.3931 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B13 mock treatment 0.03 0.0181 0.02 0.778 0.647 0.36 0.2 0.193086523335081 0.18915383726164 0.3247 0.8018 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B14 mock treatment -0.345 -0.357 -0.31 -0.133 -0.264 -0.15 -0.037 -0.0439134766649187 -0.0430190697682922 -0.2852 -0.8365 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B15 compound treatment -0.824 -0.836 -0.71 2.52 2.39 0.77 -0.355 -0.361913476664919 -0.354542210846428 -0.1727 -0.1557 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B16 compound treatment -1.036 -1.05 -0.9 -0.907 -1.04 -0.57 -0.871 -0.877913476664919 -0.860032590709065 -1.345 -0.9832 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B17 compound treatment -0.371 -0.383 -0.33 -1.105 -1.24 -0.68 -0.484 -0.490913476664919 -0.480914805812088 -0.861 -0.9597 3068608 PK04_096037 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B18 compound treatment -0.346 -0.358 -0.31 -0.439 -0.57 -0.31 -0.036 -0.0429134766649187 -0.0420394372491786 -0.3828 -0.8677 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B19 compound treatment -0.074 -0.0859 -0.07 -0.636 -0.767 -0.42 -0.71 -0.716913476664919 -0.702311755131769 -0.6925 -0.8409 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B20 compound treatment 2.111 2.1 1.18 1.707 1.58 0.65 1.897 1.89008652333508 1.29980262776322 1.8068 0.9656 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B21 compound treatment -0.069 -0.0809 -0.07 -0.647 -0.778 -0.43 -0.375 -0.381913476664919 -0.374134861228701 -0.5041 -0.8782 3068424 PK04_096041 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B22 compound treatment -0.029 -0.0409 -0.03 -1.091 -1.22 -0.68 0.25 0.243086523335081 0.238135463217321 -0.2725 -0.3802 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B23 compound treatment -0.561 -0.573 -0.49 0.079 -0.0518 -0.03 -0.593 -0.599913476664919 -0.587694750395474 -0.6387 -0.8342 3187072 PK04_096043 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 B24 compound treatment 3.196 3.18 1.34 3.55 3.42 0.86 2.676 2.66908652333508 1.46373035196793 2.12 0.9783 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C01 compound treatment 0.259 0.247 0.21 0.536 0.405 0.22 -0.542 -0.548913476664919 -0.537733491920678 -0.0592 -0.0955 3068218 PK04_096045 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C02 compound treatment -0.667 -0.679 -0.58 0.2 0.0692 0.04 -0.276 -0.282913476664919 -0.277151241836451 -0.4731 -0.7342 3186566 PK04_096046 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C03 compound treatment 0.531 0.519 0.44 3.281 3.15 0.84 2.36 2.35308652333508 1.40544891207686 1.5546 0.9155 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C04 compound treatment -0.55 -0.562 -0.48 1.647 1.52 0.64 1.067 1.06008652333508 1.00617890439202 0.6736 0.5238 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C05 compound treatment -0.437 -0.449 -0.38 0.375 0.244 0.13 -0.625 -0.631913476664919 -0.61904299100711 -0.5011 -0.6764 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C06 compound treatment -0.357 -0.369 -0.32 -0.225 -0.356 -0.2 -0.64 -0.646913476664919 -0.633737478793815 -0.6615 -0.9004 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C07 compound treatment 0.032 0.0201 0.02 -0.257 -0.388 -0.21 -0.655 -0.661913476664919 -0.648431966580519 -0.4882 -0.7146 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C08 compound treatment 0.3 0.288 0.25 -0.034 -0.165 -0.09 1.897 1.89008652333508 1.29980262776322 0.8401 0.6335 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C09 compound treatment 0.0 -0.0119 -0.01 2.464 2.33 0.76 -0.471 -0.477913476664919 -0.46817958306361 0.1648 0.1839 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C10 compound treatment -0.129 -0.141 -0.12 -1.051 -1.18 -0.65 0.057 0.0500865233350813 0.0490663870283896 -0.4183 -0.6281 3186976 PK04_096054 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C11 mock treatment 0.645 0.633 0.54 3.813 3.68 0.88 2.679 2.67208652333508 1.46424080343222 1.6672 0.9298 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C12 mock treatment 0.971 0.959 0.82 -0.15 -0.281 -0.16 0.135 0.128086523335081 0.125477723519253 0.4564 0.5407 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C13 compound treatment -0.441 -0.453 -0.39 2.656 2.53 0.79 -1.071 -1.07791347666492 -1.05595909453179 -0.3799 -0.2769 3186974 PK04_096055 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C14 compound treatment -0.467 -0.479 -0.41 0.242 0.111 0.06 0.607 0.600086523335081 0.587864272540889 0.1385 0.1926 3186876 PK04_096056 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C15 mock treatment 0.143 0.131 0.11 0.323 0.192 0.11 0.407 0.400086523335081 0.391937768718162 0.3523 0.8364 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C16 mock treatment 0.781 0.769 0.66 0.313 0.182 0.1 0.333 0.326086523335081 0.319444962303753 0.6223 0.8431 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C17 compound treatment -0.219 -0.231 -0.2 -0.444 -0.575 -0.32 -0.879 -0.885913476664919 -0.867869650861974 -0.7984 -0.8449 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C18 compound treatment 0.621 0.609 0.52 -0.576 -0.707 -0.39 -1.077 -1.08391347666492 -1.06183688964647 -0.5379 -0.4318 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C19 compound treatment -0.029 -0.0409 -0.03 -0.575 -0.706 -0.39 0.464 0.457086523335081 0.447776822307639 0.0131 0.0221 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C20 compound treatment -0.286 -0.298 -0.25 0.333 0.202 0.11 -0.174 -0.180913476664919 -0.17722872488686 -0.1849 -0.5605 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C21 compound treatment 1.167 1.16 0.91 1.351 1.22 0.58 -0.364 -0.370913476664919 -0.363358903518451 0.6518 0.5711 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C22 compound treatment -0.667 -0.679 -0.58 0.114 -0.0168 -0.01 0.241 0.234086523335081 0.229318770545299 -0.2081 -0.3334 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C23 compound treatment 0.0 -0.0119 -0.01 2.588 2.46 0.78 3.774 3.76708652333508 1.61195553171716 1.3739 0.7676 3186800 PK04_096063 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 C24 compound treatment 3.324 3.31 1.36 2.3 2.17 0.74 5.226 5.21908652333508 1.73564670935571 2.2159 0.9525 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D01 compound treatment -0.171 -0.183 -0.16 -0.162 -0.293 -0.16 -1.182 -1.18891347666492 -1.16469830415341 -0.8561 -0.7217 3068407 PK04_096065 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D02 compound treatment 2.07 2.06 1.17 2.757 2.63 0.8 2.677 2.67008652333508 1.46390058469335 1.9796 0.9726 3187117 PK04_096066 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D03 compound treatment 0.4 0.388 0.33 0.362 0.231 0.13 0.667 0.660086523335081 0.646642223687708 0.6387 0.8655 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D04 compound treatment 4.458 4.45 1.46 4.412 4.28 0.92 3.875 3.86808652333508 1.62260841732051 2.3108 0.9754 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D05 compound treatment -0.303 -0.315 -0.27 -0.159 -0.29 -0.16 4.208 4.20108652333508 1.65516403084955 0.7077 0.4201 3187075 PK04_096069 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D06 compound treatment 3.375 3.36 1.36 -1.179 -1.31 -0.72 -0.714 -0.720913476664919 -0.706230285208224 -0.0378 -0.0222 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D07 compound treatment -0.63 -0.642 -0.55 0.097 -0.0338 -0.02 -0.25 -0.256913476664919 -0.251680796339497 -0.473 -0.783 3068634 PK04_096071 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D08 compound treatment 1.39 1.38 0.99 1.563 1.43 0.62 1.524 1.51708652333508 1.18964913996882 1.621 0.97 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D09 compound treatment 0.13 0.118 0.1 -1.797 -1.93 -1.07 2.636 2.62908652333508 1.45685285397227 0.2843 0.1573 3067975 PK04_096073 CC(C)NC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D10 compound treatment 0.255 0.243 0.21 0.984 0.853 0.47 1.149 1.14208652333508 1.04434540042185 0.9952 0.8546 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D11 mock treatment 0.419 0.407 0.35 0.66 0.529 0.29 0.313 0.306086523335081 0.29985231192148 0.543 0.9969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D12 mock treatment 0.6 0.588 0.5 1.267 1.14 0.56 0.702 0.695086523335081 0.680929361856685 1.005 0.9919 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D13 compound treatment -0.488 -0.5 -0.43 1.0 0.869 0.48 1.4 1.39308652333508 1.14619926247526 0.6923 0.5268 3187429 PK04_096075 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D14 compound treatment 3.222 3.21 1.35 3.871 3.74 0.89 4.0 3.99308652333508 1.63527126832161 2.2334 0.9725 3187119 PK04_096076 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D15 mock treatment 0.556 0.544 0.47 1.0 0.869 0.48 0.156 0.149086523335081 0.14605000642064 0.6303 0.9208 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D16 mock treatment 0.394 0.382 0.33 -0.105 -0.236 -0.13 0.25 0.243086523335081 0.238135463217321 0.2509 0.5906 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D17 compound treatment -0.765 -0.777 -0.66 -0.6 -0.731 -0.4 1.143 1.13608652333508 1.04164389496581 -0.0153 -0.0118 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D18 compound treatment 0.0 -0.0119 -0.01 0.047 -0.0838 -0.05 0.3 0.293086523335081 0.287117089173003 0.1332 0.4576 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D19 compound treatment -0.846 -0.858 -0.73 -1.37 -1.5 -0.83 -1.1 -1.10691347666492 -1.08436843758609 -1.5284 -0.9862 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D20 compound treatment -0.156 -0.168 -0.14 -0.61 -0.741 -0.41 -0.147 -0.153913476664919 -0.150778646870792 -0.4063 -0.8846 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D21 compound treatment -0.525 -0.537 -0.46 0.74 0.609 0.34 -0.429 -0.435913476664919 -0.427035017260838 -0.3172 -0.4458 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D22 compound treatment 2.302 2.29 1.21 0.208 0.0772 0.04 -0.051 -0.0579134766649187 -0.0567339250358831 0.6927 0.5697 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D23 compound treatment 0.755 0.743 0.64 -0.159 -0.29 -0.16 1.512 1.50508652333508 1.18561515482622 0.9589 0.7079 3068462 PK04_096083 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 D24 compound treatment 0.939 0.927 0.79 2.346 2.22 0.75 3.196 3.18908652333508 1.54245353707676 1.7809 0.9427 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E01 mock treatment -0.292 -0.304 -0.26 -0.273 -0.404 -0.22 -0.6 -0.606913476664919 -0.594552178029269 -0.6221 -0.9067 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E02 mock treatment -0.296 -0.308 -0.26 -0.219 -0.35 -0.19 0.0 -0.00691347666491874 -0.00677266656108768 -0.2675 -0.8189 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E03 compound treatment 0.543 0.531 0.45 0.429 0.298 0.16 0.333 0.326086523335081 0.319444962303753 0.5418 0.9354 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E04 compound treatment -0.1 -0.112 -0.1 0.846 0.715 0.4 0.292 0.285086523335081 0.279280029020094 0.3342 0.6775 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E05 compound treatment 0.0 -0.0119 -0.01 4.593 4.46 0.93 2.087 2.08008652333508 1.34659592824271 1.3067 0.7993 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E06 compound treatment -1.32 -1.33 -1.14 0.273 0.142 0.08 0.038 0.0310865233350813 0.0304533691652305 -0.5946 -0.5207 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E07 compound treatment 0.552 0.54 0.46 3.2 3.07 0.84 0.333 0.326086523335081 0.319444962303753 0.9341 0.927 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E08 compound treatment -0.769 -0.781 -0.67 -0.206 -0.337 -0.19 -1.036 -1.04291347666492 -1.02167195636281 -1.0828 -0.8771 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E09 mock treatment -0.242 -0.254 -0.22 0.475 0.344 0.19 0.577 0.570086523335081 0.55847529696748 0.3069 0.4882 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E10 mock treatment 0.545 0.533 0.46 -0.289 -0.42 -0.23 0.091 0.0840865233350813 0.0823738926782532 0.1768 0.3413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E11 compound treatment 2.513 2.5 1.25 3.436 3.31 0.86 1.03 1.02308652333508 0.988029650291598 1.786 0.9876 3186717 PK04_096091 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E12 compound treatment -1.459 -1.47 -1.26 0.097 -0.0338 -0.02 -0.364 -0.370913476664919 -0.363358903518451 -0.9467 -0.7231 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E13 compound treatment 1.257 1.25 0.95 3.862 3.73 0.89 1.095 1.08808652333508 1.0195203685544 1.6472 0.9983 3068273 PK04_096093 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E14 compound treatment -0.297 -0.309 -0.26 -0.687 -0.818 -0.45 -0.308 -0.314913476664919 -0.308499482448088 -0.5915 -0.9735 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E15 compound treatment -0.156 -0.168 -0.14 -0.559 -0.69 -0.38 -0.571 -0.577913476664919 -0.566142834974974 -0.6298 -0.903 3068408 PK04_096095 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E16 compound treatment -0.139 -0.151 -0.13 0.0 -0.131 -0.07 -0.219 -0.225913476664919 -0.221312188246974 -0.244 -0.9167 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E17 mock treatment 0.433 0.421 0.36 0.481 0.35 0.19 0.625 0.618086523335081 0.605497657884935 0.6692 0.916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E18 mock treatment -0.5 -0.512 -0.44 0.077 -0.0538 -0.03 0.231 0.224086523335081 0.219522445354162 -0.1431 -0.2918 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E19 compound treatment 0.31 0.298 0.25 1.763 1.63 0.66 0.393 0.386086523335081 0.378222913450571 0.748 0.93 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E20 compound treatment 0.576 0.564 0.48 -0.118 -0.249 -0.14 -0.129 -0.135913476664919 -0.133145261526747 0.1222 0.2356 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E21 compound treatment 2.081 2.07 1.17 1.729 1.6 0.66 1.576 1.56908652333508 1.20673450324174 1.7519 0.9704 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E22 compound treatment 2.1 2.09 1.18 -0.243 -0.374 -0.21 2.5 2.49308652333508 1.43242657201171 1.3863 0.7436 3186789 PK04_096100 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E23 compound treatment 3.156 3.14 1.34 4.111 3.98 0.9 1.902 1.89508652333508 1.30110456469484 2.0445 0.9862 3186803 PK04_096101 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 E24 compound treatment -0.695 -0.707 -0.6 1.32 1.19 0.57 1.793 1.78608652333508 1.27177129530617 0.7144 0.4703 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F01 mock treatment 0.219 0.207 0.18 0.037 -0.0938 -0.05 0.0 -0.00691347666491874 -0.00677266656108768 0.0684 0.3705 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F02 mock treatment -0.44 -0.452 -0.39 -0.821 -0.952 -0.53 -0.519 -0.525913476664919 -0.515201943981065 -0.8242 -0.9912 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F03 compound treatment -0.226 -0.238 -0.2 -0.944 -1.07 -0.59 0.133 0.126086523335081 0.123518458481026 -0.3891 -0.608 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F04 compound treatment 0.556 0.544 0.47 4.22 4.09 0.91 2.195 2.18808652333508 1.37095510279311 1.5837 0.9271 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F05 compound treatment -0.296 -0.308 -0.26 0.2 0.0692 0.04 0.37 0.363086523335081 0.355691365510958 0.0754 0.1699 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F06 compound treatment -0.483 -0.495 -0.42 -0.5 -0.631 -0.35 -0.593 -0.599913476664919 -0.587694750395474 -0.7849 -0.9766 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F07 compound treatment 0.364 0.352 0.3 -0.062 -0.193 -0.11 0.2 0.193086523335081 0.18915383726164 0.2215 0.5968 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F08 compound treatment 0.212 0.2 0.17 2.316 2.19 0.75 2.318 2.31108652333508 1.39696012025244 1.3358 0.8387 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F09 mock treatment 0.069 0.0571 0.05 -0.406 -0.537 -0.3 0.054 0.0470865233350813 0.0461274894710487 -0.1164 -0.3828 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F10 mock treatment -0.531 -0.543 -0.46 -0.556 -0.687 -0.38 -0.407 -0.413913476664919 -0.405483101840338 -0.7212 -0.9964 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F11 compound treatment -0.205 -0.217 -0.19 -1.132 -1.26 -0.7 -0.393 -0.399913476664919 -0.391768246572747 -0.7362 -0.8961 3187438 PK04_096109 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F12 compound treatment 6.088 6.08 1.56 2.61 2.48 0.78 4.229 4.22208652333508 1.65709582985464 2.3075 0.9593 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F13 compound treatment -0.345 -0.357 -0.31 0.28 0.149 0.08 -0.6 -0.606913476664919 -0.594552178029269 -0.4718 -0.7007 3068559 PK04_096111 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F14 compound treatment 0.0 -0.0119 -0.01 1.324 1.19 0.57 0.0 -0.00691347666491874 -0.00677266656108768 0.32 0.5601 3068864 PK04_096112 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F15 compound treatment 0.188 0.176 0.15 1.051 0.92 0.5 0.0 -0.00691347666491874 -0.00677266656108768 0.3696 0.7125 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F16 compound treatment 1.733 1.72 1.09 2.822 2.69 0.8 0.673 0.666086523335081 0.652520018802389 1.4705 0.9777 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F17 mock treatment -0.556 -0.568 -0.49 0.607 0.476 0.26 0.01 0.00308652333508126 0.00302365863004868 -0.1267 -0.2293 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F18 mock treatment -0.414 -0.426 -0.36 -0.389 -0.52 -0.29 -0.552 -0.558913476664919 -0.547529817111815 -0.6922 -0.9647 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F19 compound treatment -0.182 -0.194 -0.17 -1.068 -1.2 -0.66 -0.475 -0.481913476664919 -0.472098113140065 -0.7508 -0.9043 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F20 compound treatment 1.7 1.69 1.08 0.029 -0.102 -0.06 1.441 1.43408652333508 1.16101041433014 1.2634 0.7951 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F21 compound treatment 0.121 0.109 0.09 1.161 1.03 0.53 0.121 0.114086523335081 0.111762868251662 0.4236 0.7726 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F22 compound treatment 0.051 0.0391 0.03 -0.488 -0.619 -0.34 0.423 0.416086523335081 0.40761188902398 0.0572 0.1073 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F23 compound treatment -0.789 -0.801 -0.68 1.717 1.59 0.65 -0.485 -0.491913476664919 -0.481894438331201 -0.296 -0.2785 3068643 PK04_096119 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 F24 compound treatment 0.901 0.889 0.76 1.867 1.74 0.68 1.899 1.89208652333508 1.30032388833247 1.5824 0.9575 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G01 compound treatment 0.036 0.0241 0.02 -0.211 -0.342 -0.19 -0.417 -0.423913476664919 -0.415279427031474 -0.3369 -0.7377 3186434 PK04_096121 CN(C)CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G02 compound treatment -1.172 -1.18 -1.01 -0.625 -0.756 -0.42 -1.111 -1.11791347666492 -1.09514439529634 -1.4579 -0.9413 3067602 PK04_096122 CC(C)N1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G03 mock treatment -0.032 -0.0439 -0.04 -0.094 -0.225 -0.12 -0.129 -0.135913476664919 -0.133145261526747 -0.1703 -0.9157 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G04 mock treatment -0.4 -0.412 -0.35 -0.182 -0.313 -0.17 -0.16 -0.166913476664919 -0.163513869619269 -0.3975 -0.9353 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G05 compound treatment 0.5 0.488 0.42 -0.455 -0.586 -0.32 -0.233 -0.239913476664919 -0.235027043514565 -0.0816 -0.1412 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G06 compound treatment -0.437 -0.449 -0.38 -0.711 -0.842 -0.47 -0.25 -0.256913476664919 -0.251680796339497 -0.6355 -0.9724 3068315 PK04_096124 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G07 compound treatment 1.156 1.14 0.91 0.032 -0.0988 -0.05 -0.515 -0.521913476664919 -0.51128341390461 0.1989 0.1902 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G08 compound treatment -1.0 -1.01 -0.87 1.238 1.11 0.55 -0.2 -0.206913476664919 -0.202699170383815 -0.2994 -0.2866 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G09 compound treatment -0.333 -0.345 -0.29 -0.437 -0.568 -0.31 0.179 0.172086523335081 0.168581554360253 -0.2541 -0.5495 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G10 compound treatment -0.9 -0.912 -0.78 0.056 -0.0748 -0.04 0.282 0.275086523335081 0.269483703828958 -0.3185 -0.3855 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G11 compound treatment 0.143 0.131 0.11 -0.027 -0.158 -0.09 0.368 0.361086523335081 0.35373210047273 0.2186 0.5735 3186642 PK04_096129 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G12 compound treatment 0.81 0.798 0.68 -0.167 -0.298 -0.16 1.891 1.88408652333508 1.29823494557174 1.0485 0.7104 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G13 compound treatment -0.214 -0.226 -0.19 -0.605 -0.736 -0.41 -0.731 -0.737913476664919 -0.722884038033155 -0.7636 -0.8967 3186484 PK04_096131 CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G14 compound treatment -1.1 -1.11 -0.95 0.242 0.111 0.06 0.0 -0.00691347666491874 -0.00677266656108768 -0.5173 -0.543 3068146 PK04_096132 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G15 compound treatment 0.29 0.278 0.24 -0.091 -0.222 -0.12 0.419 0.412086523335081 0.403693358947526 0.2996 0.6186 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G16 compound treatment 1.553 1.54 1.04 -0.462 -0.593 -0.33 -0.6 -0.606913476664919 -0.594552178029269 0.07 0.0562 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G17 compound treatment -0.259 -0.271 -0.23 -1.125 -1.26 -0.69 -0.6 -0.606913476664919 -0.594552178029269 -0.8777 -0.931 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G18 compound treatment 1.0 0.988 0.84 3.057 2.93 0.82 0.667 0.660086523335081 0.646642223687708 1.3371 0.9934 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G19 mock treatment -0.074 -0.0859 -0.07 -0.067 -0.198 -0.11 0.214 0.207086523335081 0.20286869252923 0.0116 0.048 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G20 mock treatment -0.37 -0.382 -0.33 0.238 0.107 0.06 0.182 0.175086523335081 0.171520451917594 -0.0553 -0.148 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G21 compound treatment 0.065 0.0531 0.05 -0.5 -0.631 -0.35 0.258 0.251086523335081 0.24597252337023 -0.033 -0.077 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G22 compound treatment -0.146 -0.158 -0.13 -0.831 -0.962 -0.53 0.676 0.669086523335081 0.65545891635973 -0.0064 -0.0075 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G23 compound treatment 1.906 1.89 1.13 0.556 0.425 0.23 1.543 1.53608652333508 1.19596546100551 1.4807 0.8895 3186555 PK04_096139 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 G24 compound treatment -0.048 -0.0599 -0.05 4.939 4.81 0.94 2.178 2.17108652333508 1.36721934436487 1.3045 0.7849 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H01 compound treatment -0.091 -0.103 -0.09 0.394 0.263 0.15 0.405 0.398086523335081 0.389978503679935 0.2583 0.6073 3186629 PK04_096141 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H02 compound treatment 0.529 0.517 0.44 0.054 -0.0768 -0.04 3.229 3.22208652333508 1.54686889358478 1.1239 0.6983 3068866 PK04_096142 OCc1ccc(cc1)c2cc[n+](Cc3cc4OCOc4cc3Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H03 mock treatment 0.789 0.777 0.66 0.02 -0.111 -0.06 0.432 0.425086523335081 0.416428581696003 0.5887 0.7484 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H04 mock treatment -0.25 -0.262 -0.22 -0.451 -0.582 -0.32 -0.676 -0.682913476664919 -0.669004249481906 -0.7012 -0.9044 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H05 compound treatment 0.75 0.738 0.63 0.853 0.722 0.4 0.606 0.599086523335081 0.586884640021776 0.9337 0.983 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H06 compound treatment 2.474 2.46 1.24 1.41 1.28 0.59 1.125 1.11808652333508 1.03345529856887 1.6561 0.9619 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H07 compound treatment 0.829 0.817 0.7 1.1 0.969 0.51 0.278 0.271086523335081 0.265565173752503 0.8518 0.9407 3187128 PK04_096145 CC(C)CN1C(=O)[C@]2(CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H08 compound treatment -1.152 -1.16 -1.0 -0.068 -0.199 -0.11 -0.5 -0.506913476664919 -0.496588926117906 -0.9247 -0.8274 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H09 compound treatment 1.375 1.36 0.99 -0.378 -0.509 -0.28 1.514 1.50708652333508 1.18628991714264 1.0934 0.6966 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H10 compound treatment 1.079 1.07 0.88 -0.773 -0.904 -0.5 -0.275 -0.281913476664919 -0.276171609317338 0.0598 0.057 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H11 compound treatment 0.935 0.923 0.79 4.091 3.96 0.9 6.125 6.11808652333508 1.78998435688894 2.0084 0.9328 3187130 PK04_096149 CC1(C)OB(OC1(C)C)/C=C\CC(OC(=O)c2ccncc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H12 compound treatment -1.809 -1.82 -1.56 -0.818 -0.949 -0.52 -0.708 -0.714913476664919 -0.700352490093542 -1.606 -0.8992 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H13 compound treatment -0.25 -0.262 -0.22 -0.083 -0.214 -0.12 0.161 0.154086523335081 0.150948169016208 -0.1104 -0.3744 3068898 PK04_096151 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)C)c2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H14 compound treatment 4.5 4.49 1.47 5.237 5.11 0.96 5.378 5.37108652333508 1.74574783611245 2.4062 0.9734 3187132 PK04_096152 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H15 compound treatment -0.161 -0.173 -0.15 0.333 0.202 0.11 0.0 -0.00691347666491874 -0.00677266656108768 -0.0247 -0.1334 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H16 compound treatment 4.118 4.11 1.44 4.978 4.85 0.95 4.971 4.96408652333508 1.717715957555 2.3663 0.9738 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H17 compound treatment 0.75 0.738 0.63 -0.132 -0.263 -0.15 0.067 0.0600865233350813 0.0588627122195259 0.3145 0.4837 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H18 compound treatment -0.25 -0.262 -0.22 2.052 1.92 0.71 -0.077 -0.0839134766649187 -0.0822043705328377 0.2328 0.311 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H19 mock treatment 0.75 0.738 0.63 1.105 0.974 0.51 0.167 0.160086523335081 0.15682596413089 0.7509 0.9068 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H20 mock treatment -0.935 -0.947 -0.81 -0.795 -0.926 -0.51 -0.778 -0.784913476664919 -0.768926766431496 -1.2068 -0.9825 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H21 compound treatment -0.447 -0.459 -0.39 -0.9 -1.03 -0.57 0.2 0.193086523335081 0.18915383726164 -0.4462 -0.6222 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H22 compound treatment 1.571 1.56 1.05 2.68 2.55 0.79 2.408 2.40108652333508 1.41492114962332 1.8771 0.973 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H23 compound treatment 1.161 1.15 0.91 1.222 1.09 0.55 0.63 0.623086523335081 0.610395820480503 1.1939 0.9741 3068901 PK04_096159 COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 H24 compound treatment 1.511 1.5 1.03 4.397 4.27 0.92 6.872 6.86508652333508 1.82699798193791 2.1794 0.9519 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I01 compound treatment 0.154 0.142 0.12 2.261 2.13 0.74 -0.174 -0.180913476664919 -0.17722872488686 0.3942 0.5125 3186796 PK04_096161 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I02 compound treatment -0.24 -0.252 -0.22 0.324 0.193 0.11 -0.091 -0.0979134766649187 -0.0959192258004286 -0.1181 -0.4563 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I03 compound treatment 0.444 0.432 0.37 0.63 0.499 0.28 2.476 2.46908652333508 1.42793965521041 1.197 0.7977 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I04 compound treatment 0.897 0.885 0.76 3.152 3.02 0.83 2.913 2.90608652333508 1.50190606198853 1.7848 0.9511 3186797 PK04_096164 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I05 mock treatment 0.026 0.0141 0.01 0.333 0.202 0.11 2.565 2.55808652333508 1.44430787942012 0.9054 0.625 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I06 mock treatment 0.741 0.729 0.62 0.242 0.111 0.06 0.25 0.243086523335081 0.238135463217321 0.5329 0.7951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I07 compound treatment 0.29 0.278 0.24 0.382 0.251 0.14 0.357 0.350086523335081 0.34295614276248 0.4155 0.9446 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I08 compound treatment 0.385 0.373 0.32 -0.594 -0.725 -0.4 -0.429 -0.435913476664919 -0.427035017260838 -0.2936 -0.4403 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I09 compound treatment 1.129 1.12 0.9 4.219 4.09 0.91 2.64 2.63308652333508 1.45754664868318 1.8845 0.9723 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I10 compound treatment -0.053 -0.0649 -0.06 -0.342 -0.473 -0.26 2.03 2.02308652333508 1.33311271482233 0.5868 0.4316 3068320 PK04_096168 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I11 compound treatment -0.565 -0.577 -0.49 0.07 -0.0608 -0.03 -0.289 -0.295913476664919 -0.289886464584929 -0.4716 -0.8228 3068364 PK04_096169 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I12 compound treatment -0.437 -0.449 -0.38 1.352 1.22 0.58 1.045 1.03808652333508 0.995460427290893 0.6868 0.566 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I13 compound treatment -0.037 -0.0489 -0.04 0.0 -0.131 -0.07 -0.217 -0.223913476664919 -0.219352923208747 -0.1925 -0.8202 3186807 PK04_096171 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I14 compound treatment 0.423 0.411 0.35 -0.519 -0.65 -0.36 -0.348 -0.354913476664919 -0.347684783212633 -0.2051 -0.3356 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I15 compound treatment 0.633 0.621 0.53 -0.4 -0.531 -0.29 0.227 0.220086523335081 0.215603915277708 0.2618 0.4065 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I16 compound treatment -0.036 -0.0479 -0.04 -0.529 -0.66 -0.36 0.2 0.193086523335081 0.18915383726164 -0.1249 -0.3027 3068410 PK04_096174 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I17 compound treatment 0.037 0.0251 0.02 -0.5 -0.631 -0.35 -0.07 -0.0769134766649187 -0.0753469428990422 -0.2324 -0.6503 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I18 compound treatment 0.935 0.923 0.79 1.063 0.932 0.5 0.36 0.353086523335081 0.345895040319821 0.9441 0.9476 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I19 compound treatment 0.172 0.16 0.14 2.257 2.13 0.74 -0.308 -0.314913476664919 -0.308499482448088 0.327 0.403 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I20 compound treatment 0.306 0.294 0.25 1.043 0.912 0.49 0.407 0.400086523335081 0.391937768718162 0.6567 0.9673 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I21 mock treatment 0.44 0.428 0.37 0.032 -0.0988 -0.05 0.2 0.193086523335081 0.18915383726164 0.289 0.6954 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I22 mock treatment 0.242 0.23 0.2 -1.353 -1.48 -0.82 0.321 0.314086523335081 0.307689372074389 -0.1822 -0.2029 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I23 compound treatment -0.3 -0.312 -0.27 0.306 0.175 0.1 -0.278 -0.284913476664919 -0.279110506874679 -0.2592 -0.6513 3186564 PK04_096179 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 I24 compound treatment -2.3 -2.31 -1.98 -1.381 -1.51 -0.84 -1.0 -1.00691347666492 -0.986405185674724 -2.1932 -0.9285 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J01 compound treatment -0.684 -0.696 -0.6 -0.793 -0.924 -0.51 -0.5 -0.506913476664919 -0.496588926117906 -0.925 -0.9967 1230870 PK04_096181 Oc1cccc(c1)C(=O)CCN2CCOCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J02 compound treatment 0.483 0.471 0.4 1.931 1.8 0.69 0.545 0.538086523335081 0.527127056355844 0.9357 0.977 3187207 PK04_096182 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J03 compound treatment -0.213 -0.225 -0.19 -2.135 -2.27 -1.25 -0.294 -0.300913476664919 -0.294784627180497 -1.0041 -0.772 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J04 compound treatment 0.722 0.71 0.61 1.7 1.57 0.65 0.161 0.154086523335081 0.150948169016208 0.8136 0.901 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J05 mock treatment 0.464 0.452 0.39 0.161 0.0302 0.02 0.607 0.600086523335081 0.587864272540889 0.5722 0.8131 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J06 mock treatment -1.207 -1.22 -1.04 -0.806 -0.937 -0.52 -0.182 -0.188913476664919 -0.185065785039769 -1.0075 -0.855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J07 compound treatment -0.2 -0.212 -0.18 -0.939 -1.07 -0.59 0.351 0.344086523335081 0.337078347647798 -0.2513 -0.3569 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J08 compound treatment 2.263 2.25 1.21 0.698 0.567 0.31 1.889 1.88208652333508 1.29771108038519 1.6269 0.904 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J09 compound treatment -0.857 -0.869 -0.74 -0.532 -0.663 -0.37 -1.0 -1.00691347666492 -0.986405185674724 -1.2099 -0.9393 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J10 compound treatment 0.744 0.732 0.63 -0.064 -0.195 -0.11 0.864 0.857086523335081 0.839629829953094 0.784 0.7447 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J11 compound treatment -0.054 -0.0659 -0.06 0.184 0.0532 0.03 0.12 0.113086523335081 0.110783235732549 0.0484 0.3791 3187211 PK04_096189 CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J12 compound treatment 0.115 0.103 0.09 0.487 0.356 0.2 -0.31 -0.316913476664919 -0.310458747486315 -0.0147 -0.0388 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J13 compound treatment -1.444 -1.46 -1.24 0.733 0.602 0.33 0.391 0.384086523335081 0.376263648412344 -0.3094 -0.2305 3068904 PK04_096191 [O-][N+](=O)c1cc(Br)ccc1C(=O)NCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J14 compound treatment 0.629 0.617 0.53 0.0 -0.131 -0.07 1.5 1.49308652333508 1.1815459683883 0.9451 0.7292 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J15 compound treatment -1.048 -1.06 -0.91 0.98 0.849 0.47 0.667 0.660086523335081 0.646642223687708 0.121 0.1002 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J16 compound treatment -0.645 -0.657 -0.56 1.105 0.974 0.51 0.12 0.113086523335081 0.110783235732549 0.0356 0.0464 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J17 compound treatment 0.813 0.801 0.69 1.618 1.49 0.64 0.333 0.326086523335081 0.319444962303753 0.9468 0.9588 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J18 compound treatment 0.25 0.238 0.2 0.088 -0.0428 -0.02 0.458 0.451086523335081 0.441899027192958 0.359 0.737 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J19 compound treatment -0.118 -0.13 -0.11 0.722 0.591 0.33 0.481 0.474086523335081 0.464430575132571 0.3927 0.6786 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J20 compound treatment 0.219 0.207 0.18 0.029 -0.102 -0.06 -0.107 -0.113913476664919 -0.111593346106247 0.0053 0.0247 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J21 mock treatment 0.606 0.594 0.51 -0.326 -0.457 -0.25 0.1 0.0930865233350813 0.0911905853502759 0.2002 0.3484 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J22 mock treatment -0.382 -0.394 -0.34 -0.684 -0.815 -0.45 -0.409 -0.415913476664919 -0.407442366878565 -0.6897 -0.9932 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J23 compound treatment 0.133 0.121 0.1 0.705 0.574 0.32 0.077 0.0700865233350813 0.0686590374106623 0.2826 0.8294 3068908 PK04_096199 Nc1cc(Br)ccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 J24 compound treatment -0.407 -0.419 -0.36 -1.767 -1.9 -1.05 -0.034 -0.0409134766649187 -0.0400801722109513 -0.8355 -0.7533 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K01 compound treatment -0.393 -0.405 -0.35 0.143 0.0122 0.01 -0.074 -0.0809134766649187 -0.0792654729754967 -0.2418 -0.6806 3068198 PK04_096201 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(Cc6ccccc6)C4=O)c7ccccc7C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K02 compound treatment 0.364 0.352 0.3 0.273 0.142 0.08 -0.147 -0.153913476664919 -0.150778646870792 0.1322 0.3822 3186870 PK04_096202 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K03 compound treatment 1.613 1.6 1.06 0.111 -0.0198 -0.01 -0.125 -0.131913476664919 -0.129226731450292 0.5312 0.4973 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K04 compound treatment -0.781 -0.793 -0.68 -1.13 -1.26 -0.7 -0.649 -0.655913476664919 -0.642554171465837 -1.1647 -0.9994 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K05 compound treatment -0.471 -0.483 -0.41 -0.255 -0.386 -0.21 -0.667 -0.673913476664919 -0.660187556809883 -0.7426 -0.9199 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K06 compound treatment 0.464 0.452 0.39 0.108 -0.0228 -0.01 -0.303 -0.309913476664919 -0.303601319852519 0.0406 0.0827 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K07 mock treatment 0.074 0.0621 0.05 -0.053 -0.184 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.0319 -0.2777 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K08 mock treatment -0.241 -0.253 -0.22 -0.737 -0.868 -0.48 0.241 0.234086523335081 0.229318770545299 -0.2693 -0.4693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K09 compound treatment 0.452 0.44 0.38 0.275 0.144 0.08 1.241 1.23408652333508 1.08410178772789 0.8892 0.773 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K10 compound treatment 0.1 0.0881 0.08 -0.059 -0.19 -0.1 -0.345 -0.351913476664919 -0.344745885655292 -0.2161 -0.587 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K11 compound treatment -0.485 -0.497 -0.42 -1.306 -1.44 -0.79 -0.3 -0.306913476664919 -0.300662422295178 -0.8773 -0.9241 3186487 PK04_096209 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(Cc7ccccc7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K12 compound treatment 0.023 0.0111 0.01 0.667 0.536 0.3 -0.812 -0.818913476664919 -0.80223427208136 -0.2866 -0.3351 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K13 compound treatment -0.312 -0.324 -0.28 0.038 -0.0928 -0.05 0.875 0.868086523335081 0.850405787663344 0.3015 0.3365 3068329 PK04_096211 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K14 compound treatment -0.367 -0.379 -0.32 0.028 -0.103 -0.06 -0.5 -0.506913476664919 -0.496588926117906 -0.5066 -0.8504 3067608 PK04_096212 COCCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K15 mock treatment -0.517 -0.529 -0.45 0.205 0.0742 0.04 -0.357 -0.363913476664919 -0.356501475884656 -0.4432 -0.7678 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K16 mock treatment -0.645 -0.657 -0.56 -0.269 -0.4 -0.22 0.788 0.781086523335081 0.765177758500458 -0.0101 -0.0103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K17 compound treatment -0.222 -0.234 -0.2 -0.574 -0.705 -0.39 -1.061 -1.06791347666492 -1.04616276934066 -0.9443 -0.8327 3186979 PK04_096213 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K18 compound treatment -0.333 -0.345 -0.29 -0.138 -0.269 -0.15 -0.594 -0.600913476664919 -0.588674382914587 -0.5959 -0.8829 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K19 compound treatment 1.053 1.04 0.87 -0.175 -0.306 -0.17 1.581 1.57408652333508 1.2083443484655 1.1013 0.7354 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K20 compound treatment -0.792 -0.804 -0.69 0.0 -0.131 -0.07 -0.185 -0.191913476664919 -0.18800468259711 -0.5471 -0.7639 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K21 compound treatment -0.448 -0.46 -0.39 -0.382 -0.513 -0.28 -1.097 -1.10391347666492 -1.08142954002875 -1.015 -0.8565 3067613 PK04_096217 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N(CC4(CC5CC6CC(C5)C4)C6)[C@@H]3c7ccc(CO)cc27)c8ccc(cc8)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K22 compound treatment -0.387 -0.399 -0.34 -0.854 -0.985 -0.54 -0.577 -0.583913476664919 -0.572020630089656 -0.8414 -0.9783 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K23 mock treatment 0.107 0.0951 0.08 -0.273 -0.404 -0.22 0.074 0.0670865233350813 0.0657201398533214 -0.0439 -0.1783 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 K24 mock treatment 0.919 0.907 0.78 0.317 0.186 0.1 -0.718 -0.724913476664919 -0.710148815284678 0.0972 0.092 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L01 compound treatment -0.243 -0.255 -0.22 0.333 0.202 0.11 -0.471 -0.477913476664919 -0.46817958306361 -0.3316 -0.6276 3068940 PK04_096219 Cc1nc2cc(Br)ccc2c(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L02 compound treatment 1.171 1.16 0.92 0.804 0.673 0.37 1.607 1.60008652333508 1.21662512924174 1.4462 0.9224 3187217 PK04_096220 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L03 compound treatment 0.904 0.892 0.76 -0.609 -0.74 -0.41 -1.273 -1.27991347666492 -1.25384486339275 -0.5195 -0.341 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L04 compound treatment -0.897 -0.909 -0.78 0.286 0.155 0.09 -0.852 -0.858913476664919 -0.841419572845906 -0.885 -0.7705 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L05 compound treatment -0.529 -0.541 -0.46 -0.405 -0.536 -0.3 -1.148 -1.15491347666492 -1.13139079850354 -1.0912 -0.8677 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L06 compound treatment -0.786 -0.798 -0.68 -0.55 -0.681 -0.38 -1.207 -1.21391347666492 -1.18918911713125 -1.2977 -0.9128 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L07 mock treatment -0.111 -0.123 -0.11 -1.031 -1.16 -0.64 0.393 0.386086523335081 0.378222913450571 -0.213 -0.283 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L08 mock treatment -0.5 -0.512 -0.44 -0.455 -0.586 -0.32 -0.5 -0.506913476664919 -0.496588926117906 -0.7263 -0.9857 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L09 compound treatment 0.393 0.381 0.33 1.406 1.28 0.59 -0.719 -0.725913476664919 -0.711128447803792 0.1185 0.1209 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L10 compound treatment 0.594 0.582 0.5 -0.143 -0.274 -0.15 0.135 0.128086523335081 0.125477723519253 0.2725 0.5091 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L11 compound treatment 0.4 0.388 0.33 1.959 1.83 0.7 0.226 0.219086523335081 0.214624282758594 0.7168 0.8965 3068944 PK04_096227 Oc1cccc(Cn2c(nc3cc(Br)ccc3c2=O)c4ccccc4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L12 compound treatment 0.333 0.321 0.27 0.065 -0.0658 -0.04 4.643 4.63608652333508 1.69261841768034 1.1148 0.65 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L13 compound treatment -0.967 -0.979 -0.84 -0.147 -0.278 -0.15 0.303 0.296086523335081 0.290055986730344 -0.4044 -0.4498 1980253 PK04_096229 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2)/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L14 compound treatment -0.719 -0.731 -0.62 -0.111 -0.242 -0.13 4.964 4.95708652333508 1.71720521536419 0.5535 0.3021 3068945 PK04_096230 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L15 mock treatment 0.429 0.417 0.36 0.412 0.281 0.16 -0.256 -0.262913476664919 -0.257558591454179 0.1469 0.3149 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L16 mock treatment 0.323 0.311 0.27 -0.611 -0.742 -0.41 -0.276 -0.282913476664919 -0.277151241836451 -0.2431 -0.4327 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L17 compound treatment -0.758 -0.77 -0.66 0.361 0.23 0.13 0.129 0.122086523335081 0.119599928404571 -0.2376 -0.3488 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L18 compound treatment 2.5 2.49 1.25 -1.325 -1.46 -0.8 0.414 0.407086523335081 0.398795196351958 0.4862 0.3162 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L19 compound treatment -0.8 -0.812 -0.69 1.0 0.869 0.48 -0.37 -0.376913476664919 -0.369236698633133 -0.3367 -0.3654 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L20 compound treatment 0.103 0.0911 0.08 0.567 0.436 0.24 0.375 0.368086523335081 0.360589528106526 0.3923 0.8903 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L21 compound treatment -0.815 -0.827 -0.71 0.324 0.193 0.11 -0.067 -0.0739134766649187 -0.0724080453417013 -0.3884 -0.5404 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L22 compound treatment -0.469 -0.481 -0.41 -0.395 -0.526 -0.29 0.081 0.0740865233350813 0.0725775674871168 -0.3633 -0.7141 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L23 mock treatment 0.529 0.517 0.44 -0.743 -0.874 -0.48 -0.029 -0.0359134766649187 -0.0351820096153831 -0.0438 -0.0668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 L24 mock treatment -0.186 -0.198 -0.17 0.156 0.0252 0.01 0.158 0.151086523335081 0.148009271458867 -0.0042 -0.0186 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M01 compound treatment -0.04 -0.0519 -0.04 -0.69 -0.821 -0.45 -0.619 -0.625913476664919 -0.613165195892428 -0.6415 -0.8397 3186502 PK04_096237 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M02 compound treatment 0.2 0.188 0.16 0.136 0.00519 0.0 0.565 0.558086523335081 0.546719706738117 0.4102 0.7197 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M03 compound treatment -0.667 -0.679 -0.58 -0.1 -0.231 -0.13 -0.68 -0.686913476664919 -0.67292277955836 -0.7973 -0.8881 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M04 compound treatment 1.694 1.68 1.08 2.0 1.87 0.7 0.781 0.774086523335081 0.758320330866662 1.4675 0.981 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M05 compound treatment 0.464 0.452 0.39 3.207 3.08 0.84 2.143 2.13608652333508 1.35941409372039 1.4915 0.9079 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M06 compound treatment -0.533 -0.545 -0.47 0.028 -0.103 -0.06 -0.231 -0.237913476664919 -0.233067778476338 -0.4364 -0.8327 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M07 compound treatment -0.421 -0.433 -0.37 3.308 3.18 0.85 1.742 1.73508652333508 1.25732505167534 1.0004 0.6414 3186798 PK04_096243 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M08 compound treatment 0.818 0.806 0.69 2.267 2.14 0.74 3.64 3.63308652333508 1.5971985661816 1.7469 0.9242 3186799 PK04_096244 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M09 mock treatment -0.138 -0.15 -0.13 0.257 0.126 0.07 0.44 0.433086523335081 0.424265641848912 0.2112 0.4708 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M10 mock treatment 0.103 0.0911 0.08 -1.273 -1.4 -0.78 0.25 0.243086523335081 0.238135463217321 -0.2654 -0.3256 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M11 compound treatment 0.217 0.205 0.18 0.904 0.773 0.43 -0.054 -0.0609134766649187 -0.059672822593224 0.3135 0.6732 3186496 PK04_096245 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M12 compound treatment -2.0 -2.01 -1.72 -1.464 -1.59 -0.88 -1.111 -1.11791347666492 -1.09514439529634 -2.1344 -0.9607 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M13 mock treatment 0.0 -0.0119 -0.01 -0.077 -0.208 -0.11 0.05 0.0430865233350813 0.0422089593945941 -0.0478 -0.3893 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M14 mock treatment -0.154 -0.166 -0.14 -0.042 -0.173 -0.1 -0.238 -0.244913476664919 -0.239925206110133 -0.2755 -0.9353 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M15 compound treatment -0.562 -0.574 -0.49 -0.367 -0.498 -0.28 -0.5 -0.506913476664919 -0.496588926117906 -0.7288 -0.9713 3186488 PK04_096247 CC(C)N1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M16 compound treatment 0.189 0.177 0.15 0.077 -0.0538 -0.03 -0.464 -0.470913476664919 -0.461322155429815 -0.1961 -0.4031 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M17 compound treatment 0.542 0.53 0.45 5.826 5.7 0.98 2.3 2.29308652333508 1.39326297775426 1.6314 0.9258 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M18 compound treatment -0.741 -0.753 -0.64 0.083 -0.0478 -0.03 -0.64 -0.646913476664919 -0.633737478793815 -0.7528 -0.833 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M19 compound treatment -0.059 -0.0709 -0.06 6.0 5.87 0.99 -0.156 -0.162913476664919 -0.159595339542815 0.4416 0.4417 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M20 compound treatment -0.233 -0.245 -0.21 -0.088 -0.219 -0.12 -0.5 -0.506913476664919 -0.496588926117906 -0.4774 -0.8644 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M21 compound treatment 0.294 0.282 0.24 0.975 0.844 0.47 2.75 2.74308652333508 1.47610943275426 1.2609 0.8048 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M22 compound treatment -0.056 -0.0679 -0.06 -0.342 -0.473 -0.26 2.625 2.61808652333508 1.45493789984238 0.6556 0.4432 3186721 PK04_096254 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M23 compound treatment 1.702 1.69 1.08 1.295 1.16 0.56 -0.2 -0.206913476664919 -0.202699170383815 0.8345 0.6737 3068316 PK04_096255 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 M24 compound treatment -0.02 -0.0319 -0.03 0.704 0.573 0.32 0.294 0.287086523335081 0.281239294058321 0.3295 0.7763 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N01 compound treatment 0.607 0.595 0.51 -0.258 -0.389 -0.21 -0.1 -0.106913476664919 -0.104735918472451 0.1093 0.1944 1694663 PK04_096257 Cc1c(NC(=O)CC#N)c(=O)n(c2ccccc2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N02 compound treatment 1.294 1.28 0.96 2.226 2.1 0.73 2.036 2.02908652333508 1.33455341615902 1.7492 0.9712 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N03 compound treatment 0.714 0.702 0.6 0.147 0.0162 0.01 0.276 0.269086523335081 0.263605908714276 0.504 0.7686 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N04 compound treatment 0.395 0.383 0.33 -0.129 -0.26 -0.14 -0.308 -0.314913476664919 -0.308499482448088 -0.0719 -0.1521 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N05 compound treatment 0.968 0.956 0.82 0.29 0.159 0.09 -0.16 -0.166913476664919 -0.163513869619269 0.4284 0.511 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N06 compound treatment -1.304 -1.32 -1.13 -0.533 -0.664 -0.37 -1.136 -1.14291347666492 -1.11963520827418 -1.5078 -0.9255 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N07 compound treatment -0.333 -0.345 -0.29 -0.486 -0.617 -0.34 0.192 0.185086523335081 0.18131677710873 -0.2624 -0.5401 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N08 compound treatment 0.808 0.796 0.68 0.158 0.0272 0.02 0.111 0.104086523335081 0.101966543060526 0.4606 0.6689 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N09 mock treatment 0.655 0.643 0.55 -0.727 -0.858 -0.47 0.308 0.301086523335081 0.294954149325912 0.2141 0.2732 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N10 mock treatment 0.114 0.102 0.09 0.057 -0.0738 -0.04 -0.087 -0.0939134766649187 -0.092000695723974 -0.0262 -0.197 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N11 compound treatment 0.348 0.336 0.29 1.051 0.92 0.5 -0.92 -0.926913476664919 -0.908034584145633 -0.0717 -0.0668 3068985 PK04_096265 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N12 compound treatment 1.625 1.61 1.06 1.357 1.23 0.58 0.333 0.326086523335081 0.319444962303753 1.1328 0.9045 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N13 mock treatment 1.094 1.08 0.89 0.094 -0.0368 -0.02 0.19 0.183086523335081 0.179357512070503 0.603 0.6673 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N14 mock treatment 0.267 0.255 0.22 0.179 0.0482 0.03 0.52 0.513086523335081 0.502636243378003 0.4315 0.7866 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N15 compound treatment 0.128 0.116 0.1 -0.267 -0.398 -0.22 0.308 0.301086523335081 0.294954149325912 0.1007 0.2643 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N16 compound treatment 2.286 2.27 1.21 1.83 1.7 0.67 2.6 2.59308652333508 1.45054704512574 1.9258 0.9599 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N17 compound treatment 0.094 0.0821 0.07 -1.171 -1.3 -0.72 -0.208 -0.214913476664919 -0.210536230536724 -0.4964 -0.6593 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N18 compound treatment 4.28 4.27 1.45 6.889 6.76 1.01 0.405 0.398086523335081 0.389978503679935 1.6462 0.9095 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N19 compound treatment 0.111 0.0991 0.08 -0.5 -0.631 -0.35 -1.154 -1.16091347666492 -1.13726859361822 -0.8089 -0.6783 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N20 compound treatment 2.889 2.88 1.31 -0.346 -0.477 -0.26 2.71 2.70308652333508 1.46947249438556 1.45 0.7311 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N21 compound treatment 0.355 0.343 0.29 -0.235 -0.366 -0.2 0.423 0.416086523335081 0.40761188902398 0.288 0.532 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N22 compound treatment -0.5 -0.512 -0.44 -0.146 -0.277 -0.15 -0.208 -0.214913476664919 -0.210536230536724 -0.4626 -0.9084 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N23 compound treatment 0.452 0.44 0.38 0.703 0.572 0.32 0.222 0.215086523335081 0.21070575268214 0.5215 0.9751 3187303 PK04_096275 Clc1ccccc1/C=C/C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 N24 compound treatment 2.435 2.42 1.24 2.405 2.27 0.76 0.583 0.576086523335081 0.564353092082162 1.4769 0.9491 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O01 compound treatment -0.143 -0.155 -0.13 0.029 -0.102 -0.06 0.29 0.283086523335081 0.277320763981867 0.0512 0.1638 3186631 PK04_096277 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O02 compound treatment -0.875 -0.887 -0.76 -0.414 -0.545 -0.3 -1.0 -1.00691347666492 -0.986405185674724 -1.1812 -0.9227 3067615 PK04_096278 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O03 compound treatment -0.371 -0.383 -0.33 0.231 0.1 0.06 3.576 3.56908652333508 1.58988421879324 0.7609 0.4685 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O04 compound treatment -1.15 -1.16 -0.99 1.714 1.58 0.65 1.0 0.993086523335081 0.972859852552548 0.3654 0.2378 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O05 compound treatment -0.353 -0.365 -0.31 -0.756 -0.887 -0.49 -0.533 -0.539913476664919 -0.528916799248656 -0.7684 -0.9781 3068310 PK04_096281 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O06 compound treatment -0.345 -0.357 -0.31 -1.618 -1.75 -0.97 -0.37 -0.376913476664919 -0.369236698633133 -0.9473 -0.8783 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O07 compound treatment -0.156 -0.168 -0.14 0.026 -0.105 -0.06 0.161 0.154086523335081 0.150948169016208 -0.0292 -0.1349 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O08 compound treatment 0.0 -0.0119 -0.01 -1.098 -1.23 -0.68 -1.065 -1.07191347666492 -1.05008129941711 -1.0042 -0.803 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O09 compound treatment 0.259 0.247 0.21 -0.207 -0.338 -0.19 -0.433 -0.439913476664919 -0.430953547337292 -0.2346 -0.4555 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O10 compound treatment -0.793 -0.805 -0.69 2.075 1.94 0.71 -0.185 -0.191913476664919 -0.18800468259711 -0.0944 -0.0937 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O11 mock treatment 0.167 0.155 0.13 0.061 -0.0698 -0.04 0.231 0.224086523335081 0.219522445354162 0.1811 0.698 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O12 mock treatment 0.543 0.531 0.45 0.146 0.0152 0.01 -1.611 -1.61791347666492 -1.58496065485316 -0.648 -0.393 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O13 compound treatment -1.067 -1.08 -0.92 -0.161 -0.292 -0.16 -1.412 -1.41891347666492 -1.39001378354954 -1.4283 -0.8521 3186874 PK04_096287 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O14 compound treatment -0.968 -0.98 -0.84 -0.03 -0.161 -0.09 -0.871 -0.877913476664919 -0.860032590709065 -1.0316 -0.8568 3068138 PK04_096288 COCCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O15 compound treatment -1.167 -1.18 -1.01 -0.868 -0.999 -0.55 -0.719 -0.725913476664919 -0.711128447803792 -1.3112 -0.9702 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O16 compound treatment -0.179 -0.191 -0.16 -0.447 -0.578 -0.32 -0.322 -0.328913476664919 -0.322214337715678 -0.4646 -0.9637 3186981 PK04_096290 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O17 compound treatment 0.219 0.207 0.18 -0.488 -0.619 -0.34 -0.2 -0.206913476664919 -0.202699170383815 -0.2122 -0.4876 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O18 compound treatment -0.5 -0.512 -0.44 0.804 0.673 0.37 1.161 1.15408652333508 1.04970705031375 0.5681 0.4748 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O19 compound treatment -0.219 -0.231 -0.2 -0.143 -0.274 -0.15 0.393 0.386086523335081 0.378222913450571 0.017 0.0376 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O20 compound treatment 0.091 0.0791 0.07 -0.4 -0.531 -0.29 0.485 0.478086523335081 0.468349105209026 0.1401 0.2516 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O21 compound treatment -0.414 -0.426 -0.36 -0.486 -0.617 -0.34 -0.437 -0.443913476664919 -0.434872077413747 -0.6581 -0.9945 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O22 compound treatment -1.733 -1.74 -1.49 -0.45 -0.581 -0.32 0.0 -0.00691347666491874 -0.00677266656108768 -1.0506 -0.6884 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O23 compound treatment 1.031 1.02 0.86 3.871 3.74 0.89 1.72 1.71308652333508 1.25094226474323 1.7294 0.9843 3186880 PK04_096297 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCc6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 O24 compound treatment -0.953 -0.965 -0.83 -0.944 -1.07 -0.59 -0.837 -0.843913476664919 -0.826725085059201 -1.2966 -0.9895 3186977 PK04_096298 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P01 compound treatment 0.094 0.0821 0.07 -1.526 -1.66 -0.92 0.677 0.670086523335081 0.656438548878844 -0.1091 -0.0966 3068992 PK04_096299 Cc1c(NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P02 compound treatment -0.214 -0.226 -0.19 -0.857 -0.988 -0.55 0.24 0.233086523335081 0.228339138026185 -0.2949 -0.4737 3187305 PK04_096300 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)C2CC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P03 compound treatment -0.275 -0.287 -0.25 -1.559 -1.69 -0.93 -0.256 -0.262913476664919 -0.257558591454179 -0.8295 -0.8301 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P04 compound treatment -1.118 -1.13 -0.97 -1.028 -1.16 -0.64 -1.241 -1.24791347666492 -1.22249662278111 -1.6333 -0.9695 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P05 compound treatment -0.697 -0.709 -0.61 -0.385 -0.516 -0.29 -1.536 -1.54291347666492 -1.51148821591963 -1.3872 -0.8391 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P06 compound treatment -0.477 -0.489 -0.42 2.914 2.78 0.81 -1.071 -1.07791347666492 -1.05595909453179 -0.3826 -0.2742 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P07 compound treatment 1.069 1.06 0.87 1.265 1.13 0.56 0.852 0.845086523335081 0.82787423972373 1.3044 0.9831 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P08 compound treatment 0.214 0.202 0.17 0.074 -0.0568 -0.03 -0.345 -0.351913476664919 -0.344745885655292 -0.1174 -0.3034 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P09 compound treatment -1.423 -1.43 -1.23 0.022 -0.109 -0.06 -1.0 -1.00691347666492 -0.986405185674724 -1.3126 -0.8332 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P10 compound treatment 3.941 3.93 1.42 6.917 6.79 1.01 2.031 2.02408652333508 1.33335318779833 2.1749 0.9904 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P11 mock treatment -0.35 -0.362 -0.31 -0.556 -0.687 -0.38 -0.765 -0.771913476664919 -0.756191543683019 -0.8344 -0.9261 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P12 mock treatment -0.311 -0.323 -0.28 -0.186 -0.317 -0.18 0.351 0.344086523335081 0.337078347647798 -0.0659 -0.1403 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P13 compound treatment -0.484 -0.496 -0.42 -0.075 -0.206 -0.11 0.333 0.326086523335081 0.319444962303753 -0.126 -0.2321 3068996 PK04_096309 Clc1ccc(/C=C/C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P14 compound treatment -1.353 -1.36 -1.17 -0.067 -0.198 -0.11 -1.0 -1.00691347666492 -0.986405185674724 -1.3064 -0.8528 3187310 PK04_096310 COc1cc2CC[N+](=Cc2cc1O)Cc3cccc(OC(F)(F)F)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P15 compound treatment 0.314 0.302 0.26 -0.447 -0.578 -0.32 -0.065 -0.0719134766649187 -0.070448780303474 -0.0759 -0.1821 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P16 compound treatment 1.283 1.27 0.96 1.478 1.35 0.61 1.846 1.83908652333508 1.28628752413193 1.6456 0.9599 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P17 compound treatment 0.258 0.246 0.21 -0.351 -0.482 -0.27 0.367 0.360086523335081 0.352752467953617 0.1714 0.3502 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P18 compound treatment 0.258 0.246 0.21 -0.07 -0.201 -0.11 -0.065 -0.0719134766649187 -0.070448780303474 0.0168 0.0676 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P19 compound treatment -0.32 -0.332 -0.28 -0.909 -1.04 -0.57 -0.667 -0.673913476664919 -0.660187556809883 -0.8768 -0.9529 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P20 compound treatment 0.0 -0.0119 -0.01 0.65 0.519 0.29 -0.594 -0.600913476664919 -0.588674382914587 -0.1801 -0.2749 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P21 compound treatment 0.629 0.617 0.53 0.048 -0.0828 -0.05 1.235 1.22808652333508 1.08160056466226 0.9027 0.7495 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P22 compound treatment 1.822 1.81 1.11 -0.425 -0.556 -0.31 -0.306 -0.312913476664919 -0.30654021740986 0.2889 0.2416 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P23 compound treatment -0.872 -0.884 -0.76 -0.368 -0.499 -0.28 1.0 0.993086523335081 0.972859852552548 -0.0338 -0.0268 3069029 PK04_096319 CCOc1ccc(cc1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2096 P24 compound treatment 1.472 1.46 1.02 2.288 2.16 0.74 0.179 0.172086523335081 0.168581554360253 1.1143 0.8759 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A01 compound treatment 1.25 1.24 0.95 1.778 1.65 0.67 0.591 0.584086523335081 0.572190152235071 1.2603 0.977 2141518 PK04_097001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A02 compound treatment -0.25 -0.262 -0.22 0.914 0.783 0.43 0.333 0.326086523335081 0.319444962303753 0.305 0.5235 2141905 PK04_097002 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A03 compound treatment 0.147 0.135 0.12 2.067 1.94 0.71 2.0 1.99308652333508 1.32583153650287 1.243 0.8236 2141091 PK04_097003 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A04 compound treatment 2.5 2.49 1.25 2.206 2.08 0.73 0.462 0.455086523335081 0.445817557269412 1.3999 0.925 2141692 PK04_097004 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A05 compound treatment 1.294 1.28 0.96 2.676 2.55 0.79 1.318 1.31108652333508 1.11514652471374 1.6535 0.9903 2141533 PK04_097005 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A06 compound treatment -0.032 -0.0439 -0.04 0.263 0.132 0.07 -0.038 -0.0449134766649187 -0.0439987022874059 -0.0049 -0.0524 2141714 PK04_097006 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A07 compound treatment 0.128 0.116 0.1 2.313 2.18 0.75 -1.0 -1.00691347666492 -0.986405185674724 -0.0819 -0.0661 2141463 PK04_097007 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A08 compound treatment 1.833 1.82 1.12 1.0 0.869 0.48 0.857 0.850086523335081 0.832772402319298 1.4028 0.952 2141076 PK04_097008 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A09 compound treatment 1.583 1.57 1.05 0.222 0.0912 0.05 0.6 0.593086523335081 0.581006844907094 0.9719 0.808 2141109 PK04_097009 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A10 compound treatment 0.023 0.0111 0.01 2.941 2.81 0.81 0.107 0.100086523335081 0.0980480129840714 0.5319 0.6489 2141546 PK04_097010 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A11 compound treatment 0.846 0.834 0.71 1.308 1.18 0.57 -0.028 -0.0349134766649187 -0.0342023770962695 0.7195 0.789 2141079 PK04_097011 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A12 compound treatment 0.047 0.0351 0.03 1.625 1.49 0.64 0.103 0.0960865233350812 0.0941294829076168 0.4393 0.6818 2141141 PK04_097012 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A13 mock treatment 0.115 0.103 0.09 0.0 -0.131 -0.07 0.591 0.584086523335081 0.572190152235071 0.3395 0.5819 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A14 mock treatment 0.556 0.544 0.47 -0.074 -0.205 -0.11 0.13 0.123086523335081 0.120579560923685 0.2729 0.5526 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A15 compound treatment 0.424 0.412 0.35 1.633 1.5 0.64 0.0 -0.00691347666491874 -0.00677266656108768 0.5681 0.7791 2141882 PK04_097013 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A16 compound treatment 0.143 0.131 0.11 -0.718 -0.849 -0.47 0.125 0.118086523335081 0.115681398328117 -0.1393 -0.2809 2141936 PK04_097014 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A17 compound treatment 2.0 1.99 1.15 -0.27 -0.401 -0.22 1.739 1.73208652333508 1.25646013463648 1.264 0.7347 2141372 PK04_097015 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A18 compound treatment 1.467 1.46 1.02 1.488 1.36 0.61 -0.4 -0.406913476664919 -0.398625674206542 0.709 0.5666 2141092 PK04_097016 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A19 compound treatment 0.608 0.596 0.51 3.063 2.93 0.82 1.444 1.43708652333508 1.16207636622448 1.4415 0.9524 2141344 PK04_097017 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A20 compound treatment 1.226 1.21 0.94 0.323 0.192 0.11 0.321 0.314086523335081 0.307689372074389 0.7799 0.7863 2141115 PK04_097018 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A21 compound treatment 3.087 3.08 1.33 0.775 0.644 0.36 1.452 1.44508652333508 1.16490728603498 1.6466 0.9126 2141570 PK04_097019 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A22 compound treatment 1.846 1.83 1.12 3.875 3.74 0.89 2.963 2.95608652333508 1.50944146592159 2.0295 0.9768 2141549 PK04_097020 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A23 compound treatment -0.067 -0.0789 -0.07 0.578 0.447 0.25 -0.161 -0.167913476664919 -0.164493502138383 0.0088 0.0288 2141876 PK04_097021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 A24 compound treatment 0.109 0.0971 0.08 0.946 0.815 0.45 -0.097 -0.103913476664919 -0.10179702091511 0.2493 0.5312 2141753 PK04_097022 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B01 compound treatment 0.118 0.106 0.09 0.63 0.499 0.28 0.048 0.0410865233350813 0.0402496943563668 0.2349 0.8012 2141940 PK04_097023 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B02 compound treatment -0.351 -0.363 -0.31 1.033 0.902 0.49 0.25 0.243086523335081 0.238135463217321 0.2417 0.3851 2142685 PK04_097024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B03 compound treatment -0.769 -0.781 -0.67 -0.857 -0.988 -0.55 0.286 0.279086523335081 0.273402233905412 -0.5428 -0.6 2141335 PK04_097025 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B04 compound treatment 1.75 1.74 1.1 1.415 1.28 0.59 1.571 1.56408652333508 1.20511897387211 1.6708 0.9638 2143933 PK04_097026 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B05 compound treatment 0.364 0.352 0.3 -0.437 -0.568 -0.31 0.259 0.252086523335081 0.246952155889344 0.1352 0.2704 2141445 PK04_097027 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B06 compound treatment -1.103 -1.11 -0.95 0.625 0.494 0.27 0.067 0.0600865233350813 0.0588627122195259 -0.3587 -0.3611 2144925 PK04_097028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B07 compound treatment 0.344 0.332 0.28 0.737 0.606 0.33 0.813 0.806086523335081 0.789668571478298 0.8133 0.9001 2141881 PK04_097029 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B08 compound treatment 0.027 0.0151 0.01 0.636 0.505 0.28 0.206 0.199086523335081 0.195031632376321 0.2813 0.8253 2144289 PK04_097030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B09 compound treatment 1.281 1.27 0.96 -1.205 -1.34 -0.74 1.0 0.993086523335081 0.972859852552548 0.6879 0.4434 2141150 PK04_097031 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B10 compound treatment 0.826 0.814 0.7 0.694 0.563 0.31 -0.321 -0.327913476664919 -0.321234705196565 0.3961 0.4788 2144633 PK04_097032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B11 compound treatment 0.114 0.102 0.09 0.712 0.581 0.32 0.654 0.647086523335081 0.63390700093923 0.6018 0.8406 2141161 PK04_097033 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B12 compound treatment 0.085 0.0731 0.06 2.371 2.24 0.75 -0.585 -0.591913476664919 -0.579857690242565 0.1358 0.1426 2144765 PK04_097034 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B13 mock treatment 1.061 1.05 0.87 0.667 0.536 0.3 0.565 0.558086523335081 0.546719706738117 0.9899 0.9246 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B14 mock treatment 0.839 0.827 0.71 1.72 1.59 0.65 0.24 0.233086523335081 0.228339138026185 0.9181 0.927 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B15 compound treatment 0.368 0.356 0.3 1.167 1.04 0.53 0.577 0.570086523335081 0.55847529696748 0.8044 0.9713 2141135 PK04_097035 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B16 compound treatment -0.032 -0.0439 -0.04 -0.778 -0.909 -0.5 0.231 0.224086523335081 0.219522445354162 -0.1849 -0.3365 2144753 PK04_097036 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B17 compound treatment 0.441 0.429 0.37 0.342 0.211 0.12 1.517 1.51008652333508 1.18730023215217 0.9647 0.7729 2141225 PK04_097037 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B18 compound treatment -1.107 -1.12 -0.96 0.211 0.0802 0.04 -0.926 -0.932913476664919 -0.913912379260315 -1.0544 -0.7965 2144045 PK04_097038 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B19 compound treatment -0.171 -0.183 -0.16 0.147 0.0162 0.01 -0.519 -0.525913476664919 -0.515201943981065 -0.3826 -0.7105 2141420 PK04_097039 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B20 compound treatment 1.452 1.44 1.01 0.118 -0.0128 -0.01 -0.233 -0.239913476664919 -0.235027043514565 0.4453 0.428 2144377 PK04_097040 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B21 compound treatment 0.448 0.436 0.37 0.714 0.583 0.32 -0.531 -0.537913476664919 -0.526957534210428 0.0971 0.1346 2141808 PK04_097041 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B22 compound treatment 1.421 1.41 1.0 1.0 0.869 0.48 -1.103 -1.10991347666492 -1.08730733514343 0.229 0.1472 2143265 PK04_097042 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B23 compound treatment -0.175 -0.187 -0.16 0.813 0.682 0.38 0.154 0.147086523335081 0.144090741382412 0.2086 0.4806 2141931 PK04_097043 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 B24 compound treatment 0.219 0.207 0.18 1.245 1.11 0.55 0.18 0.173086523335081 0.169561186879367 0.5184 0.8593 2142705 PK04_097044 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C01 compound treatment -0.394 -0.406 -0.35 0.063 -0.0678 -0.04 0.513 0.506086523335081 0.495778815744208 0.0642 0.1059 2141223 PK04_097045 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C02 compound treatment 2.103 2.09 1.18 1.717 1.59 0.65 2.029 2.02208652333508 1.33287209909813 1.826 0.9642 2141108 PK04_097046 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C03 compound treatment -1.132 -1.14 -0.98 -0.018 -0.149 -0.08 0.161 0.154086523335081 0.150948169016208 -0.525 -0.5287 2141329 PK04_097047 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C04 compound treatment -0.219 -0.231 -0.2 1.75 1.62 0.66 -0.541 -0.547913476664919 -0.536753859401565 -0.0428 -0.049 2141703 PK04_097048 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C05 compound treatment 0.692 0.68 0.58 1.525 1.39 0.62 1.083 1.07608652333508 1.01384304321098 1.2771 0.9664 2065845 PK04_097049 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C06 compound treatment 2.939 2.93 1.31 -0.208 -0.339 -0.19 -0.179 -0.185913476664919 -0.182126887482429 0.5443 0.4068 2141782 PK04_097050 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C07 compound treatment -0.526 -0.538 -0.46 0.2 0.0692 0.04 1.333 1.32608652333508 1.12097578885094 0.4037 0.333 2141574 PK04_097051 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C08 compound treatment 11.685 11.7 1.72 8.796 8.67 1.06 11.17 11.1630865233351 1.96294238831029 2.7378 0.9718 2141856 PK04_097052 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C09 compound treatment -0.226 -0.238 -0.2 0.0 -0.131 -0.07 0.143 0.136086523335081 0.133314783672162 -0.0822 -0.324 2141751 PK04_097053 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C10 compound treatment -0.033 -0.0449 -0.04 -0.452 -0.583 -0.32 -0.074 -0.0809134766649187 -0.0792654729754967 -0.2539 -0.7603 2141441 PK04_097054 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C11 mock treatment 0.632 0.62 0.53 0.605 0.474 0.26 1.0 0.993086523335081 0.972859852552548 1.0191 0.8951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C12 mock treatment 0.067 0.0551 0.05 -0.118 -0.249 -0.14 -0.024 -0.0309134766649187 -0.0302838470198149 -0.0697 -0.4691 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C13 compound treatment 1.2 1.19 0.93 -0.568 -0.699 -0.39 -0.483 -0.489913476664919 -0.479935173292974 0.0353 0.0317 2141937 PK04_097055 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C14 compound treatment -1.687 -1.7 -1.45 -0.559 -0.69 -0.38 0.485 0.478086523335081 0.468349105209026 -0.7884 -0.5011 2141727 PK04_097056 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C15 mock treatment -0.625 -0.637 -0.54 0.268 0.137 0.08 0.229 0.222086523335081 0.217563180315935 -0.145 -0.2453 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C16 mock treatment 0.138 0.126 0.11 -0.457 -0.588 -0.32 -0.498 -0.504913476664919 -0.494629661079678 -0.4109 -0.683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C17 compound treatment 0.194 0.182 0.16 1.286 1.16 0.56 -0.429 -0.435913476664919 -0.427035017260838 0.1677 0.232 2141078 PK04_097057 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C18 compound treatment 2.395 2.38 1.23 2.324 2.19 0.75 1.0 0.993086523335081 0.972859852552548 1.703 0.9804 2141467 PK04_097058 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C19 compound treatment -0.545 -0.557 -0.48 0.268 0.137 0.08 -0.175 -0.181913476664919 -0.178208357405974 -0.334 -0.6498 2141339 PK04_097059 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C20 compound treatment 0.226 0.214 0.18 -0.178 -0.309 -0.17 1.69 1.68308652333508 1.24208634616665 0.7243 0.5716 2141364 PK04_097060 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C21 compound treatment 0.276 0.264 0.23 -0.107 -0.238 -0.13 0.314 0.307086523335081 0.300831944440594 0.2282 0.5727 2141370 PK04_097061 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C22 compound treatment -0.818 -0.83 -0.71 -0.349 -0.48 -0.27 -0.387 -0.393913476664919 -0.385890451458065 -0.7856 -0.924 2141489 PK04_097062 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C23 compound treatment 1.275 1.26 0.95 0.162 0.0312 0.02 0.294 0.287086523335081 0.281239294058321 0.7235 0.7269 2141706 PK04_097063 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 C24 compound treatment 0.69 0.678 0.58 -0.554 -0.685 -0.38 1.314 1.30708652333508 1.11358039205525 0.7592 0.579 2141172 PK04_097064 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D01 compound treatment -0.094 -0.106 -0.09 -0.235 -0.366 -0.2 -0.37 -0.376913476664919 -0.369236698633133 -0.3822 -0.8876 2141788 PK04_097065 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D02 compound treatment -0.897 -0.909 -0.78 0.118 -0.0128 -0.01 -1.208 -1.21491347666492 -1.19016874965036 -1.1399 -0.8019 2143973 PK04_097066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D03 compound treatment 1.425 1.41 1.0 1.13 0.999 0.52 0.111 0.104086523335081 0.101966543060526 0.9392 0.8268 2141854 PK04_097067 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D04 compound treatment -0.235 -0.247 -0.21 -1.349 -1.48 -0.82 -0.97 -0.976913476664919 -0.957016210101315 -1.1466 -0.8983 2141969 PK04_097068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D05 compound treatment 0.333 0.321 0.27 0.371 0.24 0.13 1.71 1.70308652333508 1.24801001457571 0.9557 0.7439 2141087 PK04_097069 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D06 compound treatment -1.676 -1.69 -1.44 -0.727 -0.858 -0.47 -1.774 -1.78091347666492 -1.74464075546868 -2.1142 -0.9139 2144657 PK04_097070 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D07 compound treatment -0.25 -0.262 -0.22 -0.711 -0.842 -0.47 -1.379 -1.38591347666492 -1.35768591041879 -1.1817 -0.8136 2141768 PK04_097071 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D08 compound treatment 0.059 0.0471 0.04 0.87 0.739 0.41 0.725 0.718086523335081 0.703460909796298 0.6653 0.8168 2144733 PK04_097072 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D09 compound treatment -0.462 -0.474 -0.41 -1.184 -1.31 -0.73 1.745 1.73808652333508 1.25818825858969 0.073 0.0484 2141552 PK04_097073 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D10 compound treatment -0.291 -0.303 -0.26 -1.312 -1.44 -0.8 0.6 0.593086523335081 0.581006844907094 -0.2744 -0.269 2143885 PK04_097074 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D11 mock treatment 0.872 0.86 0.74 0.829 0.698 0.39 1.031 1.02408652333508 0.988528184538559 1.2181 0.9435 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D12 mock treatment 0.333 0.321 0.27 0.979 0.848 0.47 0.31 0.303086523335081 0.296913414364139 0.6006 0.9701 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D13 compound treatment 0.028 0.0161 0.01 1.714 1.58 0.65 0.963 0.956086523335081 0.936613449345344 0.926 0.8108 2141513 PK04_097075 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D14 compound treatment -1.452 -1.46 -1.25 -0.742 -0.873 -0.48 -0.548 -0.554913476664919 -0.54361128703536 -1.315 -0.9085 2144449 PK04_097076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D15 mock treatment 0.2 0.188 0.16 0.531 0.4 0.22 0.148 0.141086523335081 0.13821294626773 0.3004 0.9802 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D16 mock treatment 0.485 0.473 0.4 0.639 0.508 0.28 1.179 1.17208652333508 1.05764777828765 1.0064 0.8626 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D17 compound treatment -0.029 -0.0409 -0.03 1.78 1.65 0.67 1.628 1.62108652333508 1.22320483552844 1.0702 0.7683 2141816 PK04_097077 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D18 compound treatment -1.767 -1.78 -1.52 -2.027 -2.16 -1.19 -0.697 -0.703913476664919 -0.689576532383292 -1.9648 -0.9574 2142085 PK04_097078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D19 compound treatment 1.828 1.82 1.12 2.543 2.41 0.77 0.294 0.287086523335081 0.281239294058321 1.2526 0.9038 2141432 PK04_097079 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D20 compound treatment -1.645 -1.66 -1.42 0.075 -0.0558 -0.03 -1.581 -1.58791347666492 -1.55557167927975 -1.7339 -0.824 2144825 PK04_097080 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D21 compound treatment 1.914 1.9 1.14 2.383 2.25 0.75 2.128 2.12108652333508 1.35602105868212 1.8737 0.9746 2141123 PK04_097081 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D22 compound treatment -0.818 -0.83 -0.71 0.043 -0.0878 -0.05 -0.121 -0.127913476664919 -0.125308201373838 -0.5101 -0.7062 2144893 PK04_097082 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D23 compound treatment -0.171 -0.183 -0.16 1.238 1.11 0.55 -0.561 -0.567913476664919 -0.556346509783837 -0.0943 -0.1183 2141421 PK04_097083 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 D24 compound treatment 0.432 0.42 0.36 2.5 2.37 0.77 2.157 2.15008652333508 1.36255481741733 1.4374 0.8957 2143085 PK04_097084 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E01 mock treatment 0.148 0.136 0.12 0.571 0.44 0.24 0.048 0.0410865233350813 0.0402496943563668 0.2309 0.8468 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E02 mock treatment -0.222 -0.234 -0.2 0.4 0.269 0.15 0.3 0.293086523335081 0.287117089173003 0.1362 0.3582 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E03 compound treatment 4.971 4.96 1.5 2.763 2.63 0.8 5.192 5.18508652333508 1.73332923508308 2.3253 0.9588 2141878 PK04_097085 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E04 compound treatment 2.839 2.83 1.3 1.657 1.53 0.64 2.44 2.43308652333508 1.4211047050936 1.9414 0.9565 2141520 PK04_097086 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E05 compound treatment 0.643 0.631 0.54 1.167 1.04 0.53 0.167 0.160086523335081 0.15682596413089 0.7083 0.9167 2141359 PK04_097087 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E06 compound treatment 1.333 1.32 0.97 0.932 0.801 0.44 0.0 -0.00691347666491874 -0.00677266656108768 0.8145 0.7608 2141507 PK04_097088 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E07 compound treatment 0.281 0.269 0.23 -1.137 -1.27 -0.7 1.633 1.62608652333508 1.22475739706182 0.4355 0.3046 2141863 PK04_097089 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E08 compound treatment 4.526 4.51 1.47 2.806 2.68 0.8 2.129 2.12208652333508 1.35624816899235 2.0926 0.9721 2141163 PK04_097090 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E09 mock treatment 0.813 0.801 0.69 0.944 0.813 0.45 -0.182 -0.188913476664919 -0.185065785039769 0.5481 0.6526 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E10 mock treatment 0.633 0.621 0.53 0.559 0.428 0.24 0.958 0.951086523335081 0.931715286749776 0.9812 0.8934 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E11 compound treatment 0.367 0.355 0.3 0.476 0.345 0.19 -0.125 -0.131913476664919 -0.129226731450292 0.2108 0.5531 2141456 PK04_097091 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E12 compound treatment 0.978 0.966 0.83 2.128 2.0 0.72 1.0 0.993086523335081 0.972859852552548 1.4545 0.9925 2141683 PK04_097092 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E13 compound treatment 1.074 1.06 0.88 -0.242 -0.373 -0.21 0.286 0.279086523335081 0.273402233905412 0.5453 0.5791 2141357 PK04_097093 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E14 compound treatment -1.481 -1.49 -1.28 0.032 -0.0988 -0.05 0.652 0.645086523335081 0.631947735901003 -0.4037 -0.2832 2141366 PK04_097094 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E15 compound treatment 0.158 0.146 0.12 -0.119 -0.25 -0.14 0.321 0.314086523335081 0.307689372074389 0.1701 0.4729 2141575 PK04_097095 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E16 compound treatment -0.406 -0.418 -0.36 0.344 0.213 0.12 1.346 1.33908652333508 1.12597269681215 0.5118 0.4311 2141485 PK04_097096 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E17 mock treatment 0.136 0.124 0.11 0.731 0.6 0.33 0.316 0.309086523335081 0.302791209478821 0.4276 0.9266 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E18 mock treatment 0.607 0.595 0.51 0.414 0.283 0.16 0.04 0.0330865233350813 0.0324126342034578 0.4029 0.7553 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E19 compound treatment 0.088 0.0761 0.07 1.0 0.869 0.48 0.643 0.636086523335081 0.62313104322898 0.6747 0.8546 2141377 PK04_097097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E20 compound treatment 0.556 0.544 0.47 1.344 1.21 0.58 1.094 1.08708652333508 1.01904954625074 1.1895 0.9443 2141326 PK04_097098 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E21 compound treatment 19.606 19.6 1.82 24.531 24.4 1.19 16.279 16.2720865233351 2.04892320675748 2.9235 0.9778 2141702 PK04_097099 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E22 compound treatment 2.121 2.11 1.18 0.361 0.23 0.13 0.879 0.872086523335081 0.854324317739798 1.2476 0.8534 2141417 PK04_097100 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E23 compound treatment 0.791 0.779 0.67 -0.059 -0.19 -0.1 -1.562 -1.56891347666492 -1.53695866141659 -0.5633 -0.3356 2141167 PK04_097101 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 E24 compound treatment 0.073 0.0611 0.05 1.487 1.36 0.61 1.6 1.59308652333508 1.21441047566611 1.0826 0.7964 2141113 PK04_097102 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F01 mock treatment -0.893 -0.905 -0.77 0.853 0.722 0.4 0.154 0.147086523335081 0.144090741382412 -0.1331 -0.1508 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F02 mock treatment 0.73 0.718 0.61 0.333 0.202 0.11 -0.92 -0.926913476664919 -0.908034584145633 -0.1052 -0.0955 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F03 compound treatment 0.026 0.0141 0.01 1.073 0.942 0.5 0.071 0.0640865233350812 0.0627812422959805 0.3337 0.658 2141216 PK04_097103 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F04 compound treatment -1.114 -1.13 -0.96 0.674 0.543 0.3 -0.778 -0.784913476664919 -0.768926766431496 -0.8265 -0.6517 2142933 PK04_097104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F05 compound treatment 1.29 1.28 0.96 1.382 1.25 0.58 1.429 1.42208652333508 1.15672262508112 1.5598 0.967 2141355 PK04_097105 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F06 compound treatment -1.074 -1.09 -0.93 -0.923 -1.05 -0.58 -0.033 -0.0399134766649187 -0.0391005396918377 -0.8949 -0.816 2142833 PK04_097106 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F07 compound treatment 0.394 0.382 0.33 0.051 -0.0798 -0.04 -0.607 -0.613913476664919 -0.601409605663065 -0.184 -0.2683 2141414 PK04_097107 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F08 compound treatment 1.1 1.09 0.89 0.972 0.841 0.46 0.321 0.314086523335081 0.307689372074389 0.9587 0.9144 2144249 PK04_097108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F09 mock treatment 0.933 0.921 0.79 -0.262 -0.393 -0.22 1.074 1.06708652333508 1.00954536666014 0.9123 0.7024 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F10 mock treatment 0.341 0.329 0.28 -0.091 -0.222 -0.12 -0.625 -0.631913476664919 -0.61904299100711 -0.2657 -0.3845 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F11 compound treatment 0.525 0.513 0.44 0.0 -0.131 -0.07 -0.565 -0.571913476664919 -0.560265039860292 -0.1119 -0.1564 2141568 PK04_097109 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F12 compound treatment -0.565 -0.577 -0.49 -0.519 -0.65 -0.36 0.273 0.266086523335081 0.260667011156935 -0.3416 -0.5149 2142765 PK04_097110 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F13 compound treatment 0.037 0.0251 0.02 1.452 1.32 0.6 0.318 0.311086523335081 0.304750474517049 0.5352 0.7941 2141348 PK04_097111 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F14 compound treatment 0.105 0.0931 0.08 -0.111 -0.242 -0.13 0.552 0.545086523335081 0.533984483989639 0.2771 0.4983 2142645 PK04_097112 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F15 compound treatment -0.341 -0.353 -0.3 1.609 1.48 0.63 1.714 1.70708652333508 1.24918526133337 0.9128 0.6371 2141505 PK04_097113 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F16 compound treatment 0.294 0.282 0.24 1.756 1.63 0.66 -0.483 -0.489913476664919 -0.479935173292974 0.2439 0.2863 2142977 PK04_097114 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F17 mock treatment 0.741 0.729 0.62 0.793 0.662 0.37 0.192 0.185086523335081 0.18131677710873 0.6759 0.9069 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F18 mock treatment 0.29 0.278 0.24 -0.581 -0.712 -0.39 0.276 0.269086523335081 0.263605908714276 0.0624 0.1177 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F19 compound treatment 0.595 0.583 0.5 1.5 1.37 0.61 0.618 0.611086523335081 0.598640230251139 0.9864 0.9961 2141200 PK04_097115 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F20 compound treatment -0.833 -0.845 -0.72 -0.825 -0.956 -0.53 0.4 0.393086523335081 0.385080341084367 -0.4997 -0.5129 2142045 PK04_097116 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F21 compound treatment 0.552 0.54 0.46 0.537 0.406 0.22 0.528 0.521086523335081 0.510473303530912 0.691 0.9543 2141938 PK04_097117 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F22 compound treatment 0.571 0.559 0.48 1.333 1.2 0.57 -0.345 -0.351913476664919 -0.344745885655292 0.408 0.4962 2144373 PK04_097118 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F23 compound treatment 0.474 0.462 0.4 1.0 0.869 0.48 1.2 1.19308652333508 1.06676111074173 1.1214 0.9081 2141419 PK04_097119 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 F24 compound treatment 0.946 0.934 0.8 -0.581 -0.712 -0.39 0.936 0.929086523335081 0.910163371329276 0.7595 0.5965 2142769 PK04_097120 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G01 compound treatment 0.711 0.699 0.6 1.536 1.41 0.62 2.313 2.30608652333508 1.39593674039483 1.5084 0.9198 2141178 PK04_097121 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G02 compound treatment -1.432 -1.44 -1.23 -0.46 -0.591 -0.33 -0.343 -0.349913476664919 -0.342786620617065 -1.0992 -0.8313 2141487 PK04_097122 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G03 mock treatment -0.395 -0.407 -0.35 0.629 0.498 0.28 0.586 0.579086523335081 0.567291989639503 0.2856 0.3966 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G04 mock treatment -0.622 -0.634 -0.54 -0.615 -0.746 -0.41 -0.486 -0.492913476664919 -0.482874070850315 -0.8297 -0.9939 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G05 compound treatment 1.114 1.1 0.89 0.021 -0.11 -0.06 0.636 0.629086523335081 0.616273615595185 0.8367 0.7696 2141519 PK04_097123 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G06 compound treatment 3.757 3.75 1.4 9.015 8.88 1.06 4.565 4.55808652333508 1.68627611092626 2.3964 0.9833 2141537 PK04_097124 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G07 compound treatment 0.1 0.0881 0.08 -0.189 -0.32 -0.18 -0.138 -0.144913476664919 -0.141961954198769 -0.1405 -0.5881 2141722 PK04_097125 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G08 compound treatment -0.171 -0.183 -0.16 1.191 1.06 0.54 -0.412 -0.418913476664919 -0.410381264435906 -0.0173 -0.0249 2141577 PK04_097126 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G09 compound treatment -0.419 -0.431 -0.37 -0.632 -0.763 -0.42 -0.5 -0.506913476664919 -0.496588926117906 -0.7428 -0.9926 2141458 PK04_097127 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G10 compound treatment -0.211 -0.223 -0.19 1.021 0.89 0.49 1.135 1.12808652333508 1.0380201881463 0.7705 0.6629 2141190 PK04_097128 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G11 compound treatment 0.977 0.965 0.83 0.596 0.465 0.26 -0.48 -0.486913476664919 -0.476996275735633 0.3495 0.354 2141333 PK04_097129 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G12 compound treatment -0.717 -0.729 -0.62 0.036 -0.0948 -0.05 0.915 0.908086523335081 0.889591088427889 0.1235 0.1136 2141508 PK04_097130 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G13 compound treatment 0.448 0.436 0.37 0.744 0.613 0.34 -0.214 -0.220913476664919 -0.216414025651406 0.286 0.5215 2141118 PK04_097131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G14 compound treatment -0.73 -0.742 -0.63 0.05 -0.0808 -0.04 0.029 0.0220865233350813 0.0216366764932078 -0.3795 -0.5965 2141927 PK04_097132 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G15 compound treatment 1.744 1.73 1.09 -0.06 -0.191 -0.11 0.4 0.393086523335081 0.385080341084367 0.7936 0.6809 2141159 PK04_097133 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G16 compound treatment 11.7 11.7 1.72 12.279 12.1 1.11 3.902 3.89508652333508 1.6253912341261 2.5733 0.984 2141713 PK04_097134 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G17 compound treatment 0.438 0.426 0.36 0.425 0.294 0.16 1.132 1.12508652333508 1.03665485505596 0.9028 0.8127 2141795 PK04_097135 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G18 compound treatment 0.558 0.546 0.47 3.543 3.41 0.86 1.262 1.25508652333508 1.09276029646605 1.399 0.9524 2141553 PK04_097136 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G19 mock treatment -0.515 -0.527 -0.45 -0.073 -0.204 -0.11 -0.606 -0.612913476664919 -0.600429973143951 -0.6718 -0.885 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G20 mock treatment 0.321 0.309 0.26 0.548 0.417 0.23 0.567 0.560086523335081 0.548678971776344 0.6025 0.9252 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G21 compound treatment -0.355 -0.367 -0.31 -0.487 -0.618 -0.34 -0.306 -0.312913476664919 -0.30654021740986 -0.5552 -0.9989 2141819 PK04_097137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G22 compound treatment 1.457 1.45 1.01 2.458 2.33 0.76 0.911 0.904086523335081 0.885672558351435 1.5378 0.9934 2141516 PK04_097138 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G23 compound treatment 1.95 1.94 1.14 3.816 3.69 0.88 3.765 3.75808652333508 1.6109871475384 2.0996 0.9704 2141691 PK04_097139 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 G24 compound treatment 0.617 0.605 0.52 0.44 0.309 0.17 1.189 1.18208652333508 1.06200747018145 1.0105 0.8466 2141155 PK04_097140 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H01 compound treatment 0.114 0.102 0.09 0.184 0.0532 0.03 0.735 0.728086523335081 0.713257234987435 0.4792 0.6663 2141157 PK04_097141 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H02 compound treatment 0.032 0.0201 0.02 -0.576 -0.707 -0.39 0.179 0.172086523335081 0.168581554360253 -0.1182 -0.2777 2143037 PK04_097142 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H03 mock treatment 0.0 -0.0119 -0.01 0.622 0.491 0.27 0.367 0.360086523335081 0.352752467953617 0.3545 0.7963 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H04 mock treatment 0.25 0.238 0.2 0.25 0.119 0.07 0.5 0.493086523335081 0.48304359299573 0.4345 0.8224 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H05 compound treatment 0.882 0.87 0.74 0.855 0.724 0.4 0.29 0.283086523335081 0.277320763981867 0.8207 0.923 2141926 PK04_097143 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H06 compound treatment -0.8 -0.812 -0.69 -2.143 -2.27 -1.26 -1.103 -1.10991347666492 -1.08730733514343 -1.7541 -0.974 2143177 PK04_097144 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H07 compound treatment -0.229 -0.241 -0.21 -0.27 -0.401 -0.22 2.146 2.13908652333508 1.36008921654972 0.5385 0.3865 2141694 PK04_097145 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H08 compound treatment -0.903 -0.915 -0.78 0.073 -0.0578 -0.03 -1.469 -1.47591347666492 -1.44585283713902 -1.3049 -0.7936 2143025 PK04_097146 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H09 compound treatment 1.069 1.06 0.87 1.605 1.47 0.63 0.194 0.187086523335081 0.183276042146958 0.9763 0.8914 2141749 PK04_097147 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H10 compound treatment -1.022 -1.03 -0.88 -0.884 -1.01 -0.56 -0.907 -0.913913476664919 -0.895299361397155 -1.3511 -0.9808 2143077 PK04_097148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H11 compound treatment 0.282 0.27 0.23 0.632 0.501 0.28 1.75 1.74308652333508 1.25962315104519 1.0205 0.7789 2141097 PK04_097149 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H12 compound treatment 1.061 1.05 0.87 0.25 0.119 0.07 0.541 0.534086523335081 0.523208526279389 0.8433 0.8278 2142913 PK04_097150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H13 compound treatment -0.3 -0.312 -0.27 0.714 0.583 0.32 -0.054 -0.0609134766649187 -0.059672822593224 -0.0023 -0.0055 2141401 PK04_097151 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H14 compound treatment 0.313 0.301 0.26 -0.848 -0.979 -0.54 0.094 0.0870865233350813 0.0853127902355941 -0.1144 -0.189 2143093 PK04_097152 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H15 compound treatment 0.323 0.311 0.27 3.405 3.27 0.85 -0.176 -0.182913476664919 -0.179187989925088 0.5427 0.5954 2141777 PK04_097153 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H16 compound treatment -0.846 -0.858 -0.73 1.304 1.17 0.57 -1.281 -1.28791347666492 -1.26168192354566 -0.8251 -0.5271 2143865 PK04_097154 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H17 compound treatment 1.667 1.66 1.07 0.229 0.0982 0.05 0.229 0.222086523335081 0.217563180315935 0.7775 0.7081 2141142 PK04_097155 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H18 compound treatment -1.088 -1.1 -0.94 -0.891 -1.02 -0.56 0.71 0.703086523335081 0.688766422009594 -0.4713 -0.3639 2143925 PK04_097156 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H19 mock treatment -0.242 -0.254 -0.22 -0.073 -0.204 -0.11 -0.226 -0.232913476664919 -0.228169615880769 -0.3221 -0.963 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H20 mock treatment 0.724 0.712 0.61 0.0 -0.131 -0.07 0.333 0.326086523335081 0.319444962303753 0.4943 0.7148 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H21 compound treatment 1.533 1.52 1.04 1.556 1.43 0.62 0.921 0.914086523335081 0.895468883542571 1.4757 0.9802 2141168 PK04_097157 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H22 compound treatment 0.951 0.939 0.8 -0.227 -0.358 -0.2 0.0 -0.00691347666491874 -0.00677266656108768 0.3456 0.4178 2143057 PK04_097158 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H23 compound treatment 0.538 0.526 0.45 0.35 0.219 0.12 -0.118 -0.124913476664919 -0.122369303816497 0.259 0.5377 2141804 PK04_097159 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 H24 compound treatment 2.83 2.82 1.3 1.8 1.67 0.67 2.439 2.43208652333508 1.42091302392342 1.9556 0.96 2142649 PK04_097160 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I01 compound treatment 0.259 0.247 0.21 0.419 0.288 0.16 0.35 0.343086523335081 0.336098715128685 0.408 0.9538 2141890 PK04_097161 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I02 compound treatment 0.031 0.0191 0.02 0.148 0.0172 0.01 0.962 0.955086523335081 0.93563381682623 0.5551 0.5932 2141465 PK04_097162 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I03 compound treatment 0.706 0.694 0.59 0.745 0.614 0.34 -0.636 -0.642913476664919 -0.62981894871736 0.175 0.1883 2141772 PK04_097163 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I04 compound treatment 2.317 2.31 1.22 3.606 3.48 0.87 1.643 1.63608652333508 1.22784653711935 1.9124 0.9887 2141343 PK04_097164 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I05 mock treatment 0.545 0.533 0.46 0.296 0.165 0.09 0.19 0.183086523335081 0.179357512070503 0.4195 0.8417 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I06 mock treatment 0.821 0.809 0.69 0.667 0.536 0.3 0.0 -0.00691347666491874 -0.00677266656108768 0.5666 0.7528 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I07 compound treatment 1.267 1.26 0.95 1.364 1.23 0.58 0.815 0.808086523335081 0.791627836516526 1.3419 0.9813 2141794 PK04_097165 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I08 compound treatment 3.475 3.46 1.38 6.902 6.77 1.01 5.525 5.51808652333508 1.75513268688728 2.3922 0.9768 2141922 PK04_097166 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I09 compound treatment 1.771 1.76 1.1 2.429 2.3 0.76 2.268 2.26108652333508 1.38660040231303 1.8751 0.9731 2141780 PK04_097167 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I10 compound treatment 0.089 0.0771 0.07 -0.595 -0.726 -0.4 0.24 0.233086523335081 0.228339138026185 -0.0617 -0.1323 2141799 PK04_097168 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I11 compound treatment 0.083 0.0711 0.06 2.254 2.12 0.74 -0.129 -0.135913476664919 -0.133145261526747 0.384 0.5108 2141177 PK04_097169 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I12 compound treatment -0.212 -0.224 -0.19 2.139 2.01 0.72 1.792 1.78508652333508 1.2714926230094 1.0403 0.7055 2141747 PK04_097170 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I13 compound treatment 1.906 1.89 1.13 -0.889 -1.02 -0.56 0.238 0.231086523335081 0.226379872987958 0.4598 0.3575 2141423 PK04_097171 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I14 compound treatment -1.481 -1.49 -1.28 0.394 0.263 0.15 -0.273 -0.279913476664919 -0.27421234427911 -0.8113 -0.6176 2141775 PK04_097172 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I15 compound treatment -0.167 -0.179 -0.15 0.152 0.0212 0.01 0.2 0.193086523335081 0.18915383726164 0.0277 0.1136 2141538 PK04_097173 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I16 compound treatment 1.927 1.92 1.14 6.767 6.64 1.01 2.593 2.58608652333508 1.44930786815937 2.0766 0.9883 2065871 PK04_097174 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I17 compound treatment 0.742 0.73 0.62 -0.029 -0.16 -0.09 0.208 0.201086523335081 0.196990897414549 0.4232 0.6406 2141729 PK04_097175 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I18 compound treatment -0.133 -0.145 -0.12 0.294 0.163 0.09 0.423 0.416086523335081 0.40761188902398 0.2159 0.4958 2141892 PK04_097176 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I19 compound treatment -0.273 -0.285 -0.24 0.69 0.559 0.31 -0.379 -0.385913476664919 -0.378053391305156 -0.1805 -0.3308 2141687 PK04_097177 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I20 compound treatment 34.657 34.6 1.91 31.413 31.3 1.22 40.125 40.1180865233351 2.20692075655503 3.0787 0.974 2141680 PK04_097178 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I21 mock treatment 0.788 0.776 0.66 0.033 -0.0978 -0.05 0.679 0.672086523335081 0.658397813917071 0.7321 0.7818 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I22 mock treatment 0.486 0.474 0.41 0.389 0.258 0.14 0.36 0.353086523335081 0.345895040319821 0.5162 0.9356 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I23 compound treatment -2.159 -2.17 -1.86 -1.093 -1.22 -0.68 -0.972 -0.978913476664919 -0.958975475139542 -2.0159 -0.9179 2141841 PK04_097179 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 I24 compound treatment 0.936 0.924 0.79 1.694 1.56 0.65 1.259 1.25208652333508 1.09153239413315 1.4616 0.977 2141766 PK04_097180 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J01 compound treatment 0.419 0.407 0.35 0.97 0.839 0.46 0.625 0.618086523335081 0.605497657884935 0.8183 0.9761 2141705 PK04_097181 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J02 compound treatment -0.146 -0.158 -0.13 0.609 0.478 0.26 0.226 0.219086523335081 0.214624282758594 0.1985 0.5421 2143397 PK04_097182 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J03 compound treatment 0.273 0.261 0.22 1.341 1.21 0.58 0.267 0.260086523335081 0.254789216042253 0.6081 0.9109 2141179 PK04_097183 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J04 compound treatment -1.543 -1.55 -1.33 -1.212 -1.34 -0.74 -1.5 -1.50691347666492 -1.47622144523154 -2.0484 -0.9659 2144337 PK04_097184 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J05 mock treatment 0.724 0.712 0.61 0.5 0.369 0.2 0.179 0.172086523335081 0.168581554360253 0.5667 0.8535 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J06 mock treatment -0.385 -0.397 -0.34 -0.194 -0.325 -0.18 0.323 0.316086523335081 0.309648637112617 -0.1208 -0.2449 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J07 compound treatment -0.867 -0.879 -0.75 0.289 0.158 0.09 0.645 0.638086523335081 0.625090308267208 -0.0225 -0.0229 2141805 PK04_097185 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J08 compound treatment -0.314 -0.326 -0.28 -1.187 -1.32 -0.73 0.536 0.529086523335081 0.518310363683821 -0.2821 -0.3013 2143365 PK04_097186 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J09 compound treatment 1.655 1.64 1.07 -0.231 -0.362 -0.2 0.595 0.588086523335081 0.576108682311526 0.8359 0.6779 2141901 PK04_097187 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J10 compound treatment 1.13 1.12 0.9 0.524 0.393 0.22 -0.529 -0.535913476664919 -0.524998269172201 0.342 0.3213 2144881 PK04_097188 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J11 compound treatment 1.6 1.59 1.06 -0.2 -0.331 -0.18 0.793 0.786086523335081 0.770075921096026 0.9491 0.7189 2141717 PK04_097189 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J12 compound treatment 0.308 0.296 0.25 0.776 0.645 0.36 -1.135 -1.14191347666492 -1.11865557575506 -0.2938 -0.2446 2143405 PK04_097190 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J13 compound treatment 0.649 0.637 0.54 0.379 0.248 0.14 0.167 0.160086523335081 0.15682596413089 0.4843 0.8303 2141188 PK04_097191 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J14 compound treatment 0.263 0.251 0.21 -1.088 -1.22 -0.67 -0.308 -0.314913476664919 -0.308499482448088 -0.443 -0.5743 2142929 PK04_097192 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J15 compound treatment -0.878 -0.89 -0.76 1.489 1.36 0.61 1.1 1.09308652333508 1.0218682887395 0.5022 0.3556 2141365 PK04_097193 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J16 compound treatment -1.105 -1.12 -0.96 1.333 1.2 0.57 -0.457 -0.463913476664919 -0.454464727796019 -0.4828 -0.4013 2144325 PK04_097194 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J17 compound treatment -0.941 -0.953 -0.81 0.683 0.552 0.31 -0.545 -0.551913476664919 -0.540672389478019 -0.6064 -0.592 2141221 PK04_097195 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J18 compound treatment -1.485 -1.5 -1.28 0.929 0.798 0.44 -1.967 -1.97391347666492 -1.93370983165761 -1.6007 -0.6781 2143377 PK04_097196 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J19 compound treatment 0.519 0.507 0.43 -0.083 -0.214 -0.12 -0.429 -0.435913476664919 -0.427035017260838 -0.0644 -0.1039 2141815 PK04_097197 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J20 compound treatment 0.139 0.127 0.11 -1.171 -1.3 -0.72 0.448 0.441086523335081 0.432102702001821 -0.1031 -0.1219 2142585 PK04_097198 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J21 mock treatment 0.31 0.298 0.25 0.238 0.107 0.06 0.677 0.670086523335081 0.656438548878844 0.5604 0.793 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J22 mock treatment 0.6 0.588 0.5 0.065 -0.0658 -0.04 -0.348 -0.354913476664919 -0.347684783212633 0.0686 0.112 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J23 compound treatment 0.829 0.817 0.7 1.0 0.869 0.48 1.143 1.13608652333508 1.04164389496581 1.2821 0.9546 2141186 PK04_097199 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 J24 compound treatment 0.844 0.832 0.71 -0.344 -0.475 -0.26 -0.42 -0.426913476664919 -0.418218324588815 0.0179 0.0206 2144237 PK04_097200 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K01 compound treatment 2.182 2.17 1.19 1.194 1.06 0.54 1.345 1.33808652333508 1.12559011627474 1.6482 0.9555 2141164 PK04_097201 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K02 compound treatment -2.029 -2.04 -1.75 -0.596 -0.727 -0.4 -2.219 -2.22591347666492 -2.18057722647425 -2.4984 -0.8854 2141443 PK04_097202 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K03 compound treatment -0.302 -0.314 -0.27 0.575 0.444 0.25 0.25 0.243086523335081 0.238135463217321 0.1243 0.2858 2141548 PK04_097203 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K04 compound treatment 0.868 0.856 0.73 -0.209 -0.34 -0.19 1.211 1.20408652333508 1.07147134656805 0.9328 0.7114 2141351 PK04_097204 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K05 compound treatment 0.091 0.0791 0.07 -0.405 -0.536 -0.3 0.308 0.301086523335081 0.294954149325912 0.0384 0.0907 2141786 PK04_097205 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K06 compound treatment 16.125 16.1 1.79 19.13 19.0 1.17 19.229 19.2220865233351 2.08252795538193 2.9071 0.9751 2141746 PK04_097206 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K07 mock treatment 0.133 0.121 0.1 0.293 0.162 0.09 -1.118 -1.12491347666492 -1.10200182293013 -0.5247 -0.4725 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K08 mock treatment -0.419 -0.431 -0.37 0.561 0.43 0.24 0.103 0.0960865233350812 0.0941294829076168 -0.0211 -0.0471 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K09 compound treatment 4.091 4.08 1.43 6.459 6.33 1.0 1.802 1.79508652333508 1.27427125777007 2.1406 0.9897 2141350 PK04_097207 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K10 compound treatment -1.216 -1.23 -1.05 -0.065 -0.196 -0.11 0.424 0.417086523335081 0.408591521543094 -0.4328 -0.3824 2141331 PK04_097208 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K11 compound treatment -1.484 -1.5 -1.28 -0.279 -0.41 -0.23 0.1 0.0930865233350813 0.0911905853502759 -0.8166 -0.6271 2141806 PK04_097209 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K12 compound treatment -0.488 -0.5 -0.43 -0.205 -0.336 -0.19 0.658 0.651086523335081 0.637825531015685 0.0143 0.0181 2141720 PK04_097210 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K13 compound treatment -0.892 -0.904 -0.77 -0.783 -0.914 -0.51 -0.567 -0.573913476664919 -0.562224304898519 -1.0624 -0.9828 2141904 PK04_097211 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K14 compound treatment 2.051 2.04 1.17 -0.426 -0.557 -0.31 0.25 0.243086523335081 0.238135463217321 0.6325 0.5149 2141222 PK04_097212 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K15 mock treatment -0.441 -0.453 -0.39 -0.857 -0.988 -0.55 0.806 0.799086523335081 0.782811143844503 -0.0868 -0.0843 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K16 mock treatment -0.094 -0.106 -0.09 0.421 0.29 0.16 -0.704 -0.710913476664919 -0.696433960017087 -0.3618 -0.5022 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K17 compound treatment -0.485 -0.497 -0.42 -1.14 -1.27 -0.7 -0.533 -0.539913476664919 -0.528916799248656 -0.9561 -0.9792 2141773 PK04_097213 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K18 compound treatment 0.528 0.516 0.44 0.51 0.379 0.21 0.714 0.707086523335081 0.692684952086048 0.7757 0.9151 2141524 PK04_097214 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K19 compound treatment -0.972 -0.984 -0.84 -0.304 -0.435 -0.24 -0.689 -0.695913476664919 -0.681739472230383 -1.0181 -0.9178 2141218 PK04_097215 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K20 compound treatment -0.966 -0.978 -0.84 1.444 1.31 0.6 -0.654 -0.660913476664919 -0.647452334061406 -0.5107 -0.4202 2141861 PK04_097216 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K21 compound treatment -0.419 -0.431 -0.37 2.032 1.9 0.71 -0.512 -0.518913476664919 -0.508344516347269 -0.0984 -0.1042 2141117 PK04_097217 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K22 compound treatment -0.135 -0.147 -0.13 0.732 0.601 0.33 0.063 0.0560865233350813 0.0549441821430714 0.151 0.4202 2141354 PK04_097218 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K23 mock treatment -0.286 -0.298 -0.25 0.676 0.545 0.3 0.39 0.383086523335081 0.37528401589323 0.2436 0.4473 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 K24 mock treatment 1.514 1.5 1.03 0.487 0.356 0.2 0.829 0.822086523335081 0.805342691784117 1.1745 0.8872 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L01 compound treatment -0.714 -0.726 -0.62 1.022 0.891 0.49 0.75 0.743086523335081 0.727951722774139 0.3433 0.3198 2141684 PK04_097219 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L02 compound treatment 0.594 0.582 0.5 -1.056 -1.19 -0.66 0.0 -0.00691347666491874 -0.00677266656108768 -0.0952 -0.1156 2143489 PK04_097220 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L03 compound treatment 0.405 0.393 0.34 -0.763 -0.894 -0.49 1.167 1.16008652333508 1.05236741672202 0.5165 0.4268 2141375 PK04_097221 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L04 compound treatment -1.333 -1.34 -1.15 -1.024 -1.15 -0.64 1.205 1.19808652333508 1.06890746999636 -0.4153 -0.245 2143313 PK04_097222 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L05 compound treatment -1.032 -1.04 -0.89 -1.75 -1.88 -1.04 -1.677 -1.68391347666492 -1.64961640111466 -2.0678 -0.9643 2141889 PK04_097223 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L06 compound treatment -1.433 -1.44 -1.24 -1.865 -2.0 -1.1 -1.758 -1.76491347666492 -1.72896663516286 -2.3483 -0.9808 2144793 PK04_097224 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L07 mock treatment -1.367 -1.38 -1.18 -1.514 -1.64 -0.91 -1.437 -1.44391347666492 -1.41450459652738 -2.0222 -0.9847 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L08 mock treatment -1.385 -1.4 -1.19 -1.073 -1.2 -0.67 -1.211 -1.21791347666492 -1.1931076472077 -1.7625 -0.9713 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L09 compound treatment -0.906 -0.918 -0.78 -0.955 -1.09 -0.6 0.457 0.450086523335081 0.440919394673844 -0.545 -0.5038 2141438 PK04_097225 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L10 compound treatment -0.771 -0.783 -0.67 -1.044 -1.17 -0.65 -0.718 -0.724913476664919 -0.710148815284678 -1.1713 -0.9993 2142993 PK04_097226 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L11 compound treatment 2.773 2.76 1.29 2.941 2.81 0.81 2.114 2.10708652333508 1.35282777406155 1.9953 0.9789 2141185 PK04_097227 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L12 compound treatment 2.163 2.15 1.19 1.75 1.62 0.66 1.571 1.56408652333508 1.20511897387211 1.7626 0.9705 2144653 PK04_097228 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L13 compound treatment -0.026 -0.0379 -0.03 -0.238 -0.369 -0.2 0.156 0.149086523335081 0.14605000642064 -0.052 -0.2059 2141893 PK04_097229 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L14 compound treatment 0.514 0.502 0.43 1.298 1.17 0.56 -0.231 -0.237913476664919 -0.233067778476338 0.4394 0.5884 2143417 PK04_097230 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L15 mock treatment 1.632 1.62 1.07 0.098 -0.0328 -0.02 -0.424 -0.430913476664919 -0.422136854665269 0.361 0.3149 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L16 mock treatment 0.742 0.73 0.62 0.19 0.0592 0.03 0.333 0.326086523335081 0.319444962303753 0.5638 0.803 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L17 compound treatment 1.182 1.17 0.92 -0.265 -0.396 -0.22 2.881 2.87408652333508 1.49699331811294 1.2694 0.7168 2141152 PK04_097231 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L18 compound treatment -0.973 -0.985 -0.84 -0.98 -1.11 -0.61 -0.848 -0.854913476664919 -0.837501042769451 -1.3242 -0.9904 2143325 PK04_097232 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L19 compound treatment 1.641 1.63 1.07 1.211 1.08 0.54 -0.111 -0.117913476664919 -0.115511876182701 0.863 0.7172 2141709 PK04_097233 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L20 compound treatment 0.314 0.302 0.26 0.957 0.826 0.46 -1.778 -1.78491347666492 -1.74855928554513 -0.5968 -0.3269 2142773 PK04_097234 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L21 compound treatment 0.207 0.195 0.17 1.915 1.78 0.69 3.354 3.34708652333508 1.56305801262838 1.396 0.8136 2141174 PK04_097235 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L22 compound treatment 0.278 0.266 0.23 -0.529 -0.66 -0.36 1.533 1.52608652333508 1.19265181707605 0.6094 0.4807 2142985 PK04_097236 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L23 mock treatment 0.487 0.475 0.41 -0.14 -0.271 -0.15 0.634 0.627086523335081 0.614314350556958 0.5028 0.6691 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 L24 mock treatment 0.614 0.602 0.51 0.268 0.137 0.08 0.452 0.445086523335081 0.436021232078276 0.5928 0.8731 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M01 compound treatment 0.353 0.341 0.29 0.219 0.0882 0.05 -0.3 -0.306913476664919 -0.300662422295178 0.023 0.0544 2141838 PK04_097237 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M02 compound treatment -1.4 -1.41 -1.21 1.091 0.96 0.51 -0.222 -0.228913476664919 -0.224251085804315 -0.5329 -0.401 2141189 PK04_097238 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M03 compound treatment 4.311 4.3 1.45 1.973 1.84 0.7 1.667 1.66008652333508 1.23517474436917 1.9536 0.9627 2141724 PK04_097239 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M04 compound treatment 1.711 1.7 1.09 3.079 2.95 0.83 1.0 0.993086523335081 0.972859852552548 1.666 0.9939 2141153 PK04_097240 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M05 compound treatment 0.074 0.0621 0.05 0.094 -0.0368 -0.02 0.542 0.535086523335081 0.524188158798503 0.3216 0.6099 2141436 PK04_097241 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M06 compound treatment -0.414 -0.426 -0.36 0.914 0.783 0.43 -0.44 -0.446913476664919 -0.437810974971088 -0.2131 -0.298 2141769 PK04_097242 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M07 compound treatment -0.273 -0.285 -0.24 0.513 0.382 0.21 -0.138 -0.144913476664919 -0.141961954198769 -0.1007 -0.2857 2141771 PK04_097243 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(O)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M08 compound treatment -1.282 -1.29 -1.11 -0.5 -0.631 -0.35 -0.229 -0.235913476664919 -0.23110851343811 -0.9735 -0.823 2141480 PK04_097244 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M09 mock treatment -0.077 -0.0889 -0.08 0.366 0.235 0.13 0.333 0.326086523335081 0.319444962303753 0.2156 0.6105 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M10 mock treatment 0.405 0.393 0.34 0.5 0.369 0.2 0.111 0.104086523335081 0.101966543060526 0.3707 0.9126 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M11 compound treatment 0.176 0.164 0.14 0.564 0.433 0.24 -1.265 -1.27191347666492 -1.24600780323984 -0.5001 -0.3918 2141571 PK04_097245 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M12 compound treatment 1.458 1.45 1.02 1.788 1.66 0.67 1.714 1.70708652333508 1.24918526133337 1.6923 0.9713 2141879 PK04_097246 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M13 mock treatment -0.5 -0.512 -0.44 -0.321 -0.452 -0.25 0.364 0.357086523335081 0.349813570396276 -0.1949 -0.3177 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M14 mock treatment 0.621 0.609 0.52 0.276 0.145 0.08 0.409 0.402086523335081 0.393897033756389 0.5745 0.8731 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M15 compound treatment -0.773 -0.785 -0.67 -1.143 -1.27 -0.7 -0.69 -0.696913476664919 -0.682719104749496 -1.1881 -0.9998 2141832 PK04_097247 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M16 compound treatment -0.571 -0.583 -0.5 3.588 3.46 0.87 -0.4 -0.406913476664919 -0.398625674206542 -0.0176 -0.0163 2141542 PK04_097248 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M17 compound treatment 1.086 1.07 0.88 1.292 1.16 0.56 -0.36 -0.366913476664919 -0.359440373441997 0.6269 0.5665 2141399 PK04_097249 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M18 compound treatment -0.581 -0.593 -0.51 0.914 0.783 0.43 0.259 0.252086523335081 0.246952155889344 0.0998 0.1404 2141903 PK04_097250 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M19 compound treatment 0.343 0.331 0.28 0.897 0.766 0.42 -0.345 -0.351913476664919 -0.344745885655292 0.2089 0.3396 2141716 PK04_097251 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M20 compound treatment 0.093 0.0811 0.07 1.4 1.27 0.59 0.325 0.318086523335081 0.311607902150844 0.5601 0.8359 2141203 PK04_097252 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M21 compound treatment -0.385 -0.397 -0.34 -0.58 -0.711 -0.39 1.543 1.53608652333508 1.19596546100551 0.2678 0.2054 2141110 PK04_097253 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M22 compound treatment -0.184 -0.196 -0.17 -0.372 -0.503 -0.28 0.207 0.200086523335081 0.196011264895435 -0.144 -0.3798 2141731 PK04_097254 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M23 compound treatment -0.831 -0.843 -0.72 -1.619 -1.75 -0.97 -0.903 -0.909913476664919 -0.891380831320701 -1.4891 -0.9929 2141095 PK04_097255 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 M24 compound treatment 0.214 0.202 0.17 0.067 -0.0638 -0.04 0.24 0.233086523335081 0.228339138026185 0.2113 0.7322 2141894 PK04_097256 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N01 compound treatment 2.281 2.27 1.21 1.273 1.14 0.56 1.56 1.55308652333508 1.20154464363724 1.7147 0.9556 2141340 PK04_097257 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N02 compound treatment 0.611 0.599 0.51 -0.632 -0.763 -0.42 0.421 0.414086523335081 0.405652623985753 0.2866 0.3685 2142089 PK04_097258 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N03 compound treatment -1.1 -1.11 -0.95 0.317 0.186 0.1 0.129 0.122086523335081 0.119599928404571 -0.4205 -0.4363 2141511 PK04_097259 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCc%10cc(OC)c(OC)cc%10C9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N04 compound treatment -1.161 -1.17 -1.0 0.195 0.0642 0.04 -1.1 -1.10691347666492 -1.08436843758609 -1.1846 -0.8018 2144305 PK04_097260 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N05 compound treatment -0.29 -0.302 -0.26 -0.39 -0.521 -0.29 0.29 0.283086523335081 0.277320763981867 -0.1551 -0.326 2141839 PK04_097261 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N06 compound treatment 0.265 0.253 0.22 0.051 -0.0798 -0.04 -1.182 -1.18891347666492 -1.16469830415341 -0.5729 -0.4833 2142057 PK04_097262 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N07 compound treatment 1.152 1.14 0.91 0.118 -0.0128 -0.01 -0.344 -0.350913476664919 -0.343766253136178 0.3221 0.3315 2141431 PK04_097263 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N08 compound treatment 0.067 0.0551 0.05 0.05 -0.0808 -0.04 2.0 1.99308652333508 1.32583153650287 0.7669 0.5777 2144369 PK04_097264 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N09 mock treatment 0.0 -0.0119 -0.01 0.385 0.254 0.14 1.071 1.06408652333508 1.00810516415977 0.6573 0.6457 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N10 mock treatment 0.182 0.17 0.15 -1.677 -1.81 -1.0 0.0 -0.00691347666491874 -0.00677266656108768 -0.4967 -0.492 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N11 compound treatment 0.857 0.845 0.72 2.176 2.05 0.73 1.259 1.25208652333508 1.09153239413315 1.4672 0.9798 2141527 PK04_097265 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N12 compound treatment -2.089 -2.1 -1.8 -1.366 -1.5 -0.83 -1.909 -1.91591347666492 -1.87689114554902 -2.5984 -0.953 2144009 PK04_097266 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N13 mock treatment 1.3 1.29 0.96 0.722 0.591 0.33 0.44 0.433086523335081 0.424265641848912 0.9898 0.898 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N14 mock treatment 0.529 0.517 0.44 -0.517 -0.648 -0.36 1.097 1.09008652333508 1.0204607731753 0.6378 0.5459 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N15 compound treatment -0.171 -0.183 -0.16 1.0 0.869 0.48 0.359 0.352086523335081 0.344915407800708 0.3862 0.6314 2141907 PK04_097267 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N16 compound treatment -0.949 -0.961 -0.82 -0.525 -0.656 -0.36 0.9 0.893086523335081 0.874896600641185 -0.1785 -0.1424 2143157 PK04_097268 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N17 compound treatment 1.784 1.77 1.1 2.103 1.97 0.72 1.816 1.80908652333508 1.27813138621879 1.7896 0.9752 2141544 PK04_097269 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N18 compound treatment -0.345 -0.357 -0.31 1.509 1.38 0.61 -1.143 -1.14991347666492 -1.12649263590797 -0.4726 -0.3585 2144297 PK04_097270 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N19 compound treatment 1.209 1.2 0.93 -0.051 -0.182 -0.1 -0.03 -0.0369134766649187 -0.0361616421344968 0.4584 0.4894 2141483 PK04_097271 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N20 compound treatment 0.036 0.0241 0.02 -0.694 -0.825 -0.46 -1.054 -1.06091347666492 -1.03930534170686 -0.8513 -0.75 2142217 PK04_097272 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N21 compound treatment -0.483 -0.495 -0.42 -0.824 -0.955 -0.53 0.276 0.269086523335081 0.263605908714276 -0.3968 -0.5466 2141887 PK04_097273 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccccc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N22 compound treatment -1.027 -1.04 -0.89 -0.81 -0.941 -0.52 -0.88 -0.886913476664919 -0.868849283381087 -1.3147 -0.976 2143065 PK04_097274 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N23 compound treatment 0.432 0.42 0.36 0.324 0.193 0.11 0.036 0.0290865233350813 0.0284941041270032 0.2855 0.7596 2141817 PK04_097275 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 N24 compound treatment -0.327 -0.339 -0.29 -0.85 -0.981 -0.54 -0.904 -0.910913476664919 -0.892360463839815 -0.9954 -0.9187 2144333 PK04_097276 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O01 compound treatment -0.118 -0.13 -0.11 1.645 1.51 0.64 1.036 1.02908652333508 0.99101407865118 0.8779 0.7407 2141166 PK04_097277 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O02 compound treatment 7.304 7.29 1.61 16.931 16.8 1.15 9.358 9.35108652333508 1.9169949796219 2.7014 0.9803 2141900 PK04_097278 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O03 compound treatment 3.286 3.27 1.35 1.6 1.47 0.63 3.71 3.70308652333508 1.6049990389471 2.0735 0.9454 2141790 PK04_097279 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O04 compound treatment -1.187 -1.2 -1.03 -0.116 -0.247 -0.14 -0.065 -0.0719134766649187 -0.070448780303474 -0.7113 -0.6862 2141883 PK04_097280 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCN(CC4)c5ncccn5)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O05 compound treatment -0.714 -0.726 -0.62 -1.04 -1.17 -0.65 0.833 0.826086523335081 0.809261221860571 -0.2647 -0.2191 2141427 PK04_097281 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O06 compound treatment 1.415 1.4 1.0 1.543 1.41 0.62 1.0 0.993086523335081 0.972859852552548 1.4981 0.9805 2141093 PK04_097282 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@H]([C@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O07 compound treatment 0.057 0.0451 0.04 1.326 1.2 0.57 -0.755 -0.761913476664919 -0.746395218491883 -0.0786 -0.0836 2141812 PK04_097283 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O08 compound treatment -0.2 -0.212 -0.18 1.444 1.31 0.6 0.192 0.185086523335081 0.18131677710873 0.3459 0.5309 2141430 PK04_097284 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O09 compound treatment 0.121 0.109 0.09 0.132 0.00119 0.0 -0.564 -0.570913476664919 -0.559285407341178 -0.2686 -0.4738 2141454 PK04_097285 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O10 compound treatment -0.676 -0.688 -0.59 -1.243 -1.37 -0.76 1.167 1.16008652333508 1.05236741672202 -0.1703 -0.1196 2141529 PK04_097286 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O11 mock treatment -0.167 -0.179 -0.15 -1.378 -1.51 -0.83 0.886 0.879086523335081 0.861181745373594 -0.0725 -0.06 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O12 mock treatment 1.069 1.06 0.87 0.231 0.1 0.06 0.105 0.0980865233350812 0.0960887479458441 0.5926 0.6719 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O13 compound treatment -0.613 -0.625 -0.53 -1.706 -1.84 -1.02 -1.192 -1.19891347666492 -1.17449462934454 -1.5726 -0.9579 2141368 PK04_097287 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O14 compound treatment -1.0 -1.01 -0.87 -0.182 -0.313 -0.17 -0.114 -0.120913476664919 -0.118450773740042 -0.6677 -0.7501 2141362 PK04_097288 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O15 compound treatment -0.353 -0.365 -0.31 -0.361 -0.492 -0.27 0.69 0.683086523335081 0.669173771627321 0.0493 0.0627 2141460 PK04_097289 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O16 compound treatment -1.444 -1.46 -1.24 1.605 1.47 0.63 -0.424 -0.430913476664919 -0.422136854665269 -0.5971 -0.4093 2141860 PK04_097290 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O17 compound treatment -0.314 -0.326 -0.28 -0.354 -0.485 -0.27 -0.353 -0.359913476664919 -0.352582945808201 -0.5191 -0.9922 2141175 PK04_097291 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O18 compound treatment -0.216 -0.228 -0.19 1.244 1.11 0.55 -0.731 -0.737913476664919 -0.722884038033155 -0.2118 -0.2278 2141486 PK04_097292 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O19 compound treatment -0.025 -0.0369 -0.03 0.122 -0.00881 0.0 -0.297 -0.303913476664919 -0.297723524737838 -0.1929 -0.6442 2141156 PK04_097293 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(OCCO)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O20 compound treatment -1.167 -1.18 -1.01 -0.775 -0.906 -0.5 -0.963 -0.969913476664919 -0.950158782467519 -1.4196 -0.9638 2141685 PK04_097294 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O21 compound treatment 0.031 0.0191 0.02 -1.021 -1.15 -0.64 0.026 0.0190865233350813 0.0186977789358669 -0.3473 -0.5451 2141094 PK04_097295 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O22 compound treatment -1.029 -1.04 -0.89 0.421 0.29 0.16 0.294 0.287086523335081 0.281239294058321 -0.2589 -0.2734 2141379 PK04_097296 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@@H]([C@@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O23 compound treatment -1.222 -1.23 -1.06 -1.615 -1.75 -0.96 0.806 0.799086523335081 0.782811143844503 -0.7142 -0.4382 2141397 PK04_097297 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccccc3OCCO)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 O24 compound treatment 1.4 1.39 1.0 2.348 2.22 0.75 0.933 0.926086523335081 0.907224473771935 1.5321 0.9934 2065842 PK04_097298 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P01 compound treatment 0.457 0.445 0.38 -0.22 -0.351 -0.19 0.139 0.132086523335081 0.129396253595708 0.1825 0.409 2141898 PK04_097299 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P02 compound treatment 1.375 1.36 0.99 -0.07 -0.201 -0.11 0.378 0.371086523335081 0.363528425663867 0.7167 0.6766 2143305 PK04_097300 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P03 compound treatment 2.244 2.23 1.2 1.5 1.37 0.61 2.083 2.07608652333508 1.34566435936977 1.8245 0.9573 2141555 PK04_097301 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)[C@H]([C@H](OC4=O)c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P04 compound treatment -0.419 -0.431 -0.37 0.297 0.166 0.09 0.556 0.549086523335081 0.537903014066094 0.1509 0.2291 2144945 PK04_097302 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P05 compound treatment 1.697 1.69 1.08 -0.878 -1.01 -0.56 0.739 0.732086523335081 0.717175765063889 0.7173 0.5075 2141923 PK04_097303 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P06 compound treatment -1.448 -1.46 -1.25 -1.41 -1.54 -0.85 -0.727 -0.733913476664919 -0.718965507956701 -1.6274 -0.9725 2144433 PK04_097304 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P07 compound treatment -1.586 -1.6 -1.37 0.293 0.162 0.09 -1.967 -1.97391347666492 -1.93370983165761 -1.8535 -0.7823 2141482 PK04_097305 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P08 compound treatment 0.706 0.694 0.59 0.388 0.257 0.14 -0.018 -0.0249134766649187 -0.0244060519051331 0.4106 0.6723 2143929 PK04_097306 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P09 compound treatment 0.758 0.746 0.64 1.476 1.35 0.61 1.487 1.48008652333508 1.17709739187735 1.3979 0.9511 2141698 PK04_097307 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P10 compound treatment 2.744 2.73 1.29 1.848 1.72 0.68 -0.308 -0.314913476664919 -0.308499482448088 0.9548 0.643 2142653 PK04_097308 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P11 mock treatment 0.447 0.435 0.37 0.944 0.813 0.45 0.628 0.621086523335081 0.608436555442276 0.8256 0.9793 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P12 mock treatment 0.783 0.771 0.66 1.02 0.889 0.49 0.898 0.891086523335081 0.872937335602958 1.1657 0.9735 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P13 compound treatment 0.263 0.251 0.21 -0.806 -0.937 -0.52 0.61 0.603086523335081 0.59080317009823 0.1662 0.2041 2141449 PK04_097309 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P14 compound treatment 0.714 0.702 0.6 1.958 1.83 0.69 1.946 1.93908652333508 1.31238970555037 1.5056 0.9399 2144933 PK04_097310 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P15 compound treatment 1.15 1.14 0.91 -1.905 -2.04 -1.13 1.135 1.12808652333508 1.0380201881463 0.474 0.2663 2141416 PK04_097311 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccc(O)cc6)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P16 compound treatment 1.088 1.08 0.88 0.231 0.1 0.06 0.69 0.683086523335081 0.669173771627321 0.9281 0.8367 2144445 PK04_097312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P17 compound treatment -1.031 -1.04 -0.89 -1.902 -2.03 -1.12 0.649 0.642086523335081 0.629008838343662 -0.8003 -0.511 2141453 PK04_097313 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P18 compound treatment 0.567 0.555 0.47 -0.548 -0.679 -0.38 -1.118 -1.12491347666492 -1.10200182293013 -0.5788 -0.4604 2142745 PK04_097314 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P19 compound treatment 1.806 1.79 1.11 0.932 0.801 0.44 -1.472 -1.47891347666492 -1.44879173469636 0.0601 0.032 2141541 PK04_097315 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P20 compound treatment -0.029 -0.0409 -0.03 -0.63 -0.761 -0.42 -1.375 -1.38191347666492 -1.35376738034234 -1.0445 -0.7366 2142193 PK04_097316 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P21 compound treatment 1.583 1.57 1.05 3.222 3.09 0.84 1.341 1.33408652333508 1.1240568089953 1.7404 0.9928 2141134 PK04_097317 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P22 compound treatment 0.634 0.622 0.53 0.921 0.79 0.44 2.125 2.11808652333508 1.3553389452227 1.3418 0.8827 2142729 PK04_097318 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P23 compound treatment -0.136 -0.148 -0.13 0.0 -0.131 -0.07 2.857 2.85008652333508 1.49326142202769 0.7474 0.4981 2141121 PK04_097319 OC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2097 P24 compound treatment 3.0 2.99 1.32 2.313 2.18 0.75 0.481 0.474086523335081 0.464430575132571 1.4605 0.9212 2144273 PK04_097320 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A01 compound treatment 1.054 1.04 0.87 1.194 1.06 0.54 -0.259 -0.265913476664919 -0.260497489011519 0.6615 0.6275 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A02 compound treatment -0.387 -0.399 -0.34 -0.088 -0.219 -0.12 -0.083 -0.0899134766649188 -0.0880821656475195 -0.3176 -0.8527 2144133 PK04_098002 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A03 compound treatment -0.256 -0.268 -0.23 0.486 0.355 0.2 0.481 0.474086523335081 0.464430575132571 0.2492 0.45 2141089 PK04_098003 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A04 compound treatment 0.75 0.738 0.63 -0.036 -0.167 -0.09 -0.852 -0.858913476664919 -0.841419572845906 -0.1746 -0.1654 2142093 PK04_098004 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A05 compound treatment -0.03 -0.0419 -0.04 -0.042 -0.173 -0.1 0.036 0.0290865233350813 0.0284941041270032 -0.0594 -0.5605 2141744 PK04_098005 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A06 compound treatment 0.697 0.685 0.59 0.362 0.231 0.13 -0.536 -0.542913476664919 -0.531855696805997 0.1049 0.1309 2143237 PK04_098006 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A07 compound treatment -0.158 -0.17 -0.15 1.952 1.82 0.69 0.966 0.959086523335081 0.939552346902685 0.8593 0.73 2141337 PK04_098007 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A08 compound treatment 0.265 0.253 0.22 0.722 0.591 0.33 0.267 0.260086523335081 0.254789216042253 0.4607 0.9856 2144129 PK04_098008 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A09 compound treatment -0.677 -0.689 -0.59 0.194 0.0632 0.03 -0.68 -0.686913476664919 -0.67292277955836 -0.7084 -0.7916 2141791 PK04_098009 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A10 compound treatment 0.564 0.552 0.47 -0.273 -0.404 -0.22 0.036 0.0290865233350813 0.0284941041270032 0.1602 0.3063 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A11 compound treatment -0.939 -0.951 -0.81 -1.31 -1.44 -0.8 -0.923 -0.929913476664919 -0.910973481702974 -1.4551 -0.9982 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A12 compound treatment 0.889 0.877 0.75 1.273 1.14 0.56 0.167 0.160086523335081 0.15682596413089 0.846 0.8922 2143993 PK04_098012 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A13 mock treatment -0.808 -0.82 -0.7 -0.217 -0.348 -0.19 -0.15 -0.156913476664919 -0.153717544428133 -0.6045 -0.8136 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A14 mock treatment -0.667 -0.679 -0.58 0.231 0.1 0.06 -0.591 -0.597913476664919 -0.585735485357247 -0.6414 -0.776 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A15 compound treatment 0.1 0.0881 0.08 1.364 1.23 0.58 0.944 0.937086523335081 0.918000431482185 0.9088 0.8346 2141695 PK04_098013 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A16 compound treatment 0.1 0.0881 0.08 1.957 1.83 0.69 0.0 -0.00691347666491874 -0.00677266656108768 0.4407 0.6306 2144913 PK04_098014 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A17 compound treatment -0.567 -0.579 -0.49 -0.875 -1.01 -0.56 -0.957 -0.963913476664919 -0.944280987352837 -1.1519 -0.958 2141801 PK04_098015 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A18 compound treatment 0.406 0.394 0.34 1.31 1.18 0.57 -0.194 -0.200913476664919 -0.196821375269133 0.4087 0.5933 2142117 PK04_098016 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A19 compound treatment 0.429 0.417 0.36 1.481 1.35 0.61 0.226 0.219086523335081 0.214624282758594 0.6804 0.9242 2141835 PK04_098017 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A20 compound treatment -0.154 -0.166 -0.14 -0.131 -0.262 -0.14 -0.857 -0.863913476664919 -0.846317735441474 -0.654 -0.7516 2144205 PK04_098018 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A21 compound treatment -0.143 -0.155 -0.13 1.086 0.955 0.51 0.581 0.574086523335081 0.562393827043935 0.5409 0.7037 2141920 PK04_098019 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccccc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A22 compound treatment -0.278 -0.29 -0.25 -0.791 -0.922 -0.51 0.111 0.104086523335081 0.101966543060526 -0.3784 -0.6573 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A23 compound treatment 0.19 0.178 0.15 0.646 0.515 0.28 0.208 0.201086523335081 0.196990897414549 0.3661 0.9678 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 A24 compound treatment 0.205 0.193 0.17 0.935 0.804 0.44 0.37 0.363086523335081 0.355691365510958 0.5573 0.9403 2143385 PK04_098022 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B01 compound treatment -0.828 -0.84 -0.72 1.032 0.901 0.49 0.92 0.913086523335081 0.894489251023457 0.385 0.3086 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B02 compound treatment 0.0 -0.0119 -0.01 -0.065 -0.196 -0.11 -0.429 -0.435913476664919 -0.427035017260838 -0.3149 -0.7146 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B03 compound treatment 0.541 0.529 0.45 -0.091 -0.222 -0.12 0.839 0.832086523335081 0.815139016975253 0.6611 0.703 2144209 PK04_098025 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B04 compound treatment -1.824 -1.84 -1.57 1.714 1.58 0.65 -0.049 -0.0559134766649187 -0.0547746599976559 -0.5606 -0.3295 2142037 PK04_098026 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B05 compound treatment -0.29 -0.302 -0.26 -0.667 -0.798 -0.44 -1.0 -1.00691347666492 -0.986405185674724 -0.9731 -0.876 2144313 PK04_098027 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B06 compound treatment -0.667 -0.679 -0.58 0.261 0.13 0.07 -1.394 -1.40091347666492 -1.3723803982055 -1.086 -0.7279 2143245 PK04_098028 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B07 compound treatment 0.324 0.312 0.27 0.325 0.194 0.11 -1.621 -1.62791347666492 -1.59475698004429 -0.7047 -0.4349 2144661 PK04_098029 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B08 compound treatment 0.156 0.144 0.12 -0.394 -0.525 -0.29 -0.633 -0.639913476664919 -0.626880051160019 -0.4582 -0.6531 2143409 PK04_098030 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B09 compound treatment 0.0 -0.0119 -0.01 0.462 0.331 0.18 -0.429 -0.435913476664919 -0.427035017260838 -0.1467 -0.3158 2144745 PK04_098031 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B10 compound treatment 0.031 0.0191 0.02 0.0 -0.131 -0.07 -0.667 -0.673913476664919 -0.660187556809883 -0.4135 -0.6224 2143049 PK04_098032 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B11 compound treatment 0.182 0.17 0.15 -1.078 -1.21 -0.67 0.419 0.412086523335081 0.403693358947526 -0.0686 -0.0864 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B12 compound treatment -0.554 -0.566 -0.48 1.49 1.36 0.61 -1.224 -1.23091347666492 -1.20584286995618 -0.6239 -0.4348 2141502 PK04_098034 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B13 mock treatment 0.074 0.0621 0.05 0.469 0.338 0.19 -0.083 -0.0899134766649188 -0.0880821656475195 0.0877 0.4112 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B14 mock treatment -0.567 -0.579 -0.49 0.7 0.569 0.31 0.08 0.0730865233350813 0.0715979349680032 -0.0628 -0.1063 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B15 compound treatment -0.184 -0.196 -0.17 -1.13 -1.26 -0.7 -0.514 -0.520913476664919 -0.510303781385497 -0.7936 -0.9021 2142113 PK04_098035 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B16 compound treatment -1.6 -1.61 -1.38 0.237 0.106 0.06 -0.091 -0.0979134766649187 -0.0959192258004286 -0.8172 -0.591 2141859 PK04_098036 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccccc54)[C@@H]([C@@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B17 compound treatment -0.343 -0.355 -0.3 -0.821 -0.952 -0.53 0.27 0.263086523335081 0.257728113599594 -0.3301 -0.5004 2144033 PK04_098037 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B18 compound treatment -0.364 -0.376 -0.32 1.912 1.78 0.69 -1.367 -1.37391347666492 -1.34593032018943 -0.5656 -0.3661 2141540 PK04_098038 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B19 compound treatment 0.061 0.0491 0.04 -1.308 -1.44 -0.8 -0.079 -0.0859134766649187 -0.0841636355710649 -0.4834 -0.6037 2144437 PK04_098039 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B20 compound treatment -0.481 -0.493 -0.42 0.206 0.0752 0.04 -0.314 -0.320913476664919 -0.314377277562769 -0.4008 -0.76 2144725 PK04_098040 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B21 compound treatment -0.538 -0.55 -0.47 -0.056 -0.187 -0.1 0.7 0.693086523335081 0.678970096818457 0.0609 0.0732 2143413 PK04_098041 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B22 compound treatment 0.351 0.339 0.29 0.788 0.657 0.36 -0.621 -0.627913476664919 -0.615124460930656 0.022 0.0285 2141509 PK04_098042 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccc(OCCO)cc6)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCN(CC9)c%10ncccn%10)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B23 compound treatment -0.156 -0.168 -0.14 1.963 1.83 0.7 1.188 1.18108652333508 1.06157314684658 0.9317 0.7294 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 B24 compound treatment 0.804 0.792 0.68 1.313 1.18 0.57 0.196 0.189086523335081 0.185235307185185 0.8262 0.9145 2141342 PK04_098044 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C01 compound treatment -0.185 -0.197 -0.17 -1.267 -1.4 -0.77 -0.36 -0.366913476664919 -0.359440373441997 -0.7507 -0.8644 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C02 compound treatment -0.548 -0.56 -0.48 0.161 0.0302 0.02 -0.118 -0.124913476664919 -0.122369303816497 -0.3374 -0.6825 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C03 compound treatment 17.233 17.2 1.8 12.171 12.0 1.11 10.867 10.8600865233351 1.95605389729425 2.8071 0.9751 2141834 PK04_098047 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C04 compound treatment -0.853 -0.865 -0.74 0.108 -0.0228 -0.01 0.103 0.0960865233350812 0.0941294829076168 -0.3799 -0.5095 2142605 PK04_098048 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C05 compound treatment -0.194 -0.206 -0.18 -1.034 -1.16 -0.64 -0.656 -0.662913476664919 -0.649411599099633 -0.8482 -0.9109 2141398 PK04_098049 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C06 compound treatment 0.032 0.0201 0.02 0.083 -0.0478 -0.03 -0.8 -0.806913476664919 -0.790478681851996 -0.4617 -0.5836 2143013 PK04_098050 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C07 compound treatment -0.107 -0.119 -0.1 -0.128 -0.259 -0.14 -0.767 -0.773913476664919 -0.758150808721246 -0.579 -0.744 2141793 PK04_098051 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CCCO)cc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C08 compound treatment 1.3 1.29 0.96 1.048 0.917 0.5 0.321 0.314086523335081 0.307689372074389 1.02 0.9056 2143277 PK04_098052 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C09 compound treatment -0.171 -0.183 -0.16 -0.311 -0.442 -0.24 -0.646 -0.652913476664919 -0.639615273908496 -0.6005 -0.8551 2141681 PK04_098053 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NC[C@H](O)c9ccccc9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C10 compound treatment -0.405 -0.417 -0.36 -0.366 -0.497 -0.27 0.267 0.260086523335081 0.254789216042253 -0.2172 -0.4201 2144125 PK04_098054 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C11 mock treatment -0.839 -0.851 -0.73 -0.125 -0.256 -0.14 -0.516 -0.522913476664919 -0.512263046423724 -0.7974 -0.8851 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C12 mock treatment 0.531 0.519 0.44 0.073 -0.0578 -0.03 -0.108 -0.114913476664919 -0.11257297862536 0.1728 0.3765 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C13 compound treatment -0.303 -0.315 -0.27 -0.714 -0.845 -0.47 0.441 0.434086523335081 0.425245274368026 -0.1795 -0.2614 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C14 compound treatment -0.941 -0.953 -0.81 -0.5 -0.631 -0.35 -1.29 -1.29691347666492 -1.27049861621768 -1.4052 -0.9071 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C15 mock treatment 1.0 0.988 0.84 -0.424 -0.555 -0.31 0.406 0.399086523335081 0.390958136199049 0.5365 0.5474 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C16 mock treatment -1.0 -1.01 -0.87 -0.455 -0.586 -0.32 -0.308 -0.314913476664919 -0.308499482448088 -0.8646 -0.8877 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C17 compound treatment -0.312 -0.324 -0.28 -0.25 -0.381 -0.21 -0.387 -0.393913476664919 -0.385890451458065 -0.5042 -0.9705 2141461 PK04_098057 O[C@@H](CNC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(O)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C18 compound treatment -0.103 -0.115 -0.1 -0.146 -0.277 -0.15 -0.086 -0.0929134766649187 -0.0910210632048604 -0.1976 -0.9718 2143145 PK04_098058 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C19 compound treatment -0.062 -0.0739 -0.06 0.038 -0.0928 -0.05 -1.059 -1.06591347666492 -1.04420350430243 -0.669 -0.6387 2141551 PK04_098059 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C20 compound treatment -0.036 -0.0479 -0.04 -0.194 -0.325 -0.18 -0.481 -0.487913476664919 -0.477975908254747 -0.4032 -0.7872 2144941 PK04_098060 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C21 compound treatment -0.03 -0.0419 -0.04 -0.974 -1.1 -0.61 -0.233 -0.239913476664919 -0.235027043514565 -0.5089 -0.7766 2141535 PK04_098061 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C22 compound treatment -0.611 -0.623 -0.53 -0.22 -0.351 -0.19 0.263 0.256086523335081 0.250870685965799 -0.2746 -0.443 2142185 PK04_098062 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C23 compound treatment -0.433 -0.445 -0.38 1.5 1.37 0.61 -0.273 -0.279913476664919 -0.27421234427911 -0.025 -0.0325 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 C24 compound treatment 0.316 0.304 0.26 -0.744 -0.875 -0.48 1.095 1.08808652333508 1.0195203685544 0.4596 0.397 2144353 PK04_098064 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D01 compound treatment 0.722 0.71 0.61 -0.583 -0.714 -0.39 0.667 0.660086523335081 0.646642223687708 0.4962 0.5111 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D02 compound treatment 1.714 1.7 1.09 2.125 1.99 0.72 1.6 1.59308652333508 1.21441047566611 1.7444 0.979 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D03 compound treatment 0.784 0.772 0.66 -0.143 -0.274 -0.15 0.632 0.625086523335081 0.61235508551873 0.6474 0.709 2142937 PK04_098067 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D04 compound treatment 2.794 2.78 1.29 2.021 1.89 0.7 2.556 2.54908652333508 1.44268586122679 1.9859 0.9635 2141997 PK04_098068 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D05 compound treatment -0.516 -0.528 -0.45 1.442 1.31 0.6 0.892 0.885086523335081 0.867059540488276 0.5856 0.5109 2144781 PK04_098069 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D06 compound treatment -0.147 -0.159 -0.14 0.532 0.401 0.22 0.318 0.311086523335081 0.304750474517049 0.2255 0.563 2144025 PK04_098070 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D07 compound treatment -0.714 -0.726 -0.62 0.135 0.00419 0.0 -0.896 -0.902913476664919 -0.884523403686906 -0.8677 -0.803 2144817 PK04_098071 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D08 compound treatment -0.789 -0.801 -0.68 -0.58 -0.711 -0.39 -2.0 -2.00691347666492 -1.96603770478836 -1.7573 -0.8294 2144197 PK04_098072 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D09 compound treatment -1.025 -1.04 -0.89 -1.14 -1.27 -0.7 0.786 0.779086523335081 0.76321849346223 -0.4767 -0.3494 2144761 PK04_098073 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D10 compound treatment -0.243 -0.255 -0.22 -0.848 -0.979 -0.54 -0.275 -0.281913476664919 -0.276171609317338 -0.5976 -0.9261 2142125 PK04_098074 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D11 mock treatment 0.69 0.678 0.58 0.4 0.269 0.15 1.043 1.03608652333508 0.994475471957123 0.9948 0.8571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D12 mock treatment 0.759 0.747 0.64 0.46 0.329 0.18 0.453 0.446086523335081 0.437000864597389 0.7262 0.9133 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D13 compound treatment 0.735 0.723 0.62 1.821 1.69 0.67 0.487 0.480086523335081 0.470308370247253 1.0168 0.9896 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D14 compound treatment 0.471 0.459 0.39 1.925 1.79 0.69 1.644 1.63708652333508 1.22815428583504 1.3339 0.9123 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D15 mock treatment 0.472 0.46 0.39 0.821 0.69 0.38 0.25 0.243086523335081 0.238135463217321 0.5849 0.9789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D16 mock treatment 0.281 0.269 0.23 0.233 0.102 0.06 0.382 0.375086523335081 0.367446955740321 0.3776 0.8637 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D17 compound treatment 0.344 0.332 0.28 1.079 0.948 0.5 -0.083 -0.0899134766649188 -0.0880821656475195 0.4046 0.6905 2143045 PK04_098077 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D18 compound treatment -0.15 -0.162 -0.14 1.453 1.32 0.6 1.625 1.61808652333508 1.22227072452432 0.9728 0.7105 2142013 PK04_098078 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D19 compound treatment -0.216 -0.228 -0.19 -0.867 -0.998 -0.55 -1.468 -1.47491347666492 -1.44487320461991 -1.2651 -0.8116 2142213 PK04_098079 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D20 compound treatment -1.935 -1.95 -1.66 -0.333 -0.464 -0.26 -1.667 -1.67391347666492 -1.63982007592352 -2.0559 -0.8746 2141447 PK04_098080 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D21 compound treatment 0.0 -0.0119 -0.01 0.627 0.496 0.27 -0.657 -0.663913476664919 -0.650391231618746 -0.223 -0.316 2143393 PK04_098081 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D22 compound treatment -0.229 -0.241 -0.21 0.047 -0.0838 -0.05 2.459 2.45208652333508 1.42472785341125 0.6769 0.47 2065844 PK04_098082 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D23 compound treatment -0.06 -0.0719 -0.06 -0.439 -0.57 -0.31 -1.205 -1.21191347666492 -1.18722985209302 -0.9027 -0.734 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 D24 compound treatment 2.633 2.62 1.27 2.286 2.16 0.74 3.362 3.35508652333508 1.56406629086519 2.0638 0.9616 2141197 PK04_098084 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E01 mock treatment -0.449 -0.461 -0.39 -0.125 -0.256 -0.14 -0.45 -0.456913476664919 -0.447607300162224 -0.5676 -0.9261 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E02 mock treatment -0.741 -0.753 -0.64 0.071 -0.0598 -0.03 -0.409 -0.415913476664919 -0.407442366878565 -0.626 -0.8209 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E03 compound treatment 10.462 10.5 1.7 8.552 8.42 1.05 10.152 10.1450865233351 1.9386155200045 2.707 0.9725 2141526 PK04_098085 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccc(C#CCCO)cc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E04 compound treatment 1.286 1.27 0.96 1.172 1.04 0.53 0.276 0.269086523335081 0.263605908714276 1.0126 0.8982 2142637 PK04_098086 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E05 compound treatment -1.128 -1.14 -0.97 2.444 2.31 0.76 1.032 1.02508652333508 0.989026266111985 0.4478 0.2828 2141181 PK04_098087 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(OCCO)cc5)[C@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E06 compound treatment 0.938 0.926 0.79 1.022 0.891 0.49 -0.345 -0.351913476664919 -0.344745885655292 0.5396 0.5441 2142777 PK04_098088 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E07 compound treatment 0.344 0.332 0.28 5.421 5.29 0.96 0.733 0.726086523335081 0.711297969949207 1.1311 0.9188 2141090 PK04_098089 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E08 compound treatment 10.975 11.0 1.71 16.385 16.3 1.15 17.576 17.5690865233351 2.06469439530681 2.8413 0.9745 2144801 PK04_098090 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E09 mock treatment -0.028 -0.0399 -0.03 -0.3 -0.431 -0.24 0.333 0.326086523335081 0.319444962303753 0.0273 0.0683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E10 mock treatment -0.029 -0.0409 -0.03 -0.576 -0.707 -0.39 -0.435 -0.441913476664919 -0.432912812375519 -0.4956 -0.8485 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E11 compound treatment 14.591 14.6 1.77 13.244 13.1 1.12 17.222 17.2150865233351 2.06056012384878 2.8565 0.9728 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E12 compound treatment -0.302 -0.314 -0.27 1.029 0.898 0.49 -0.552 -0.558913476664919 -0.547529817111815 -0.1884 -0.241 2144117 PK04_098092 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E13 compound treatment -0.667 -0.679 -0.58 0.3 0.169 0.09 -0.28 -0.286913476664919 -0.281069771912906 -0.4434 -0.6804 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E14 compound treatment -0.394 -0.406 -0.35 0.167 0.0362 0.02 0.56 0.553086523335081 0.541821544142549 0.124 0.1926 2142133 PK04_098094 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E15 compound treatment 0.313 0.301 0.26 1.784 1.65 0.67 -0.167 -0.173913476664919 -0.170371297253065 0.4349 0.5923 2141837 PK04_098095 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E16 compound treatment 0.297 0.285 0.24 1.943 1.81 0.69 -0.533 -0.539913476664919 -0.528916799248656 0.2353 0.26 2143333 PK04_098096 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E17 mock treatment 0.344 0.332 0.28 0.2 0.0692 0.04 0.636 0.629086523335081 0.616273615595185 0.5418 0.7973 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E18 mock treatment 0.292 0.28 0.24 0.069 -0.0618 -0.03 -0.174 -0.180913476664919 -0.17722872488686 0.0163 0.0542 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E19 compound treatment 0.143 0.131 0.11 1.629 1.5 0.64 0.593 0.586086523335081 0.574149417273298 0.7643 0.8833 2141392 PK04_098097 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E20 compound treatment 0.643 0.631 0.54 1.256 1.13 0.55 1.483 1.47608652333508 1.17572007436633 1.3103 0.931 2144457 PK04_098098 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E21 compound treatment 0.259 0.247 0.21 3.029 2.9 0.82 1.333 1.32608652333508 1.12097578885094 1.2437 0.8846 2141783 PK04_098099 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E22 compound treatment 2.188 2.18 1.19 0.089 -0.0418 -0.02 2.9 2.89308652333508 1.49991886896433 1.5412 0.8042 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E23 compound treatment 0.491 0.479 0.41 1.5 1.37 0.61 0.389 0.382086523335081 0.374304383374117 0.8055 0.9757 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 E24 compound treatment 0.784 0.772 0.66 1.865 1.73 0.68 1.05 1.04308652333508 0.997915062120689 1.3499 0.9809 2141993 PK04_098102 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F01 mock treatment -0.138 -0.15 -0.13 -0.357 -0.488 -0.27 -0.458 -0.464913476664919 -0.455444360315133 -0.4926 -0.9046 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F02 mock treatment -0.243 -0.255 -0.22 0.345 0.214 0.12 0.333 0.326086523335081 0.319444962303753 0.1269 0.3139 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F03 compound treatment 0.379 0.367 0.31 -0.528 -0.659 -0.36 0.333 0.326086523335081 0.319444962303753 0.1555 0.2694 2142917 PK04_098103 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F04 compound treatment -0.743 -0.755 -0.65 0.453 0.322 0.18 0.263 0.256086523335081 0.250870685965799 -0.125 -0.1749 2142953 PK04_098104 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F05 compound treatment -1.226 -1.24 -1.06 1.5 1.37 0.61 0.2 0.193086523335081 0.18915383726164 -0.149 -0.1205 2144897 PK04_098105 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F06 compound treatment -1.679 -1.69 -1.45 -1.515 -1.65 -0.91 -0.7 -0.706913476664919 -0.692515429940633 -1.7597 -0.9547 2144329 PK04_098106 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F07 compound treatment 1.606 1.59 1.06 1.861 1.73 0.68 1.257 1.25008652333508 1.09071213227185 1.6329 0.9809 2144721 PK04_098107 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F08 compound treatment -0.636 -0.648 -0.55 0.303 0.172 0.1 0.897 0.890086523335081 0.871957703083844 0.2385 0.2299 2143969 PK04_098108 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F09 mock treatment -0.667 -0.679 -0.58 0.278 0.147 0.08 -0.897 -0.903913476664919 -0.885503036206019 -0.7994 -0.7528 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F10 mock treatment -0.323 -0.335 -0.29 0.143 0.0122 0.01 0.583 0.576086523335081 0.564353092082162 0.1644 0.2598 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F11 compound treatment -0.648 -0.66 -0.56 0.967 0.836 0.46 0.61 0.603086523335081 0.59080317009823 0.2821 0.3006 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F12 compound treatment -1.0 -1.01 -0.87 -0.474 -0.605 -0.33 -0.924 -0.930913476664919 -0.911953114222087 -1.219 -0.9372 2141515 PK04_098110 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(OCCO)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F13 compound treatment 2.08 2.07 1.17 0.378 0.247 0.14 -0.261 -0.267913476664919 -0.262456754049747 0.6035 0.4996 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F14 compound treatment -1.818 -1.83 -1.56 -0.389 -0.52 -0.29 0.115 0.108086523335081 0.10588507313698 -1.0081 -0.6323 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F15 compound treatment -0.233 -0.245 -0.21 -0.537 -0.668 -0.37 -0.185 -0.191913476664919 -0.18800468259711 -0.4425 -0.9535 2144873 PK04_098113 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F16 compound treatment -1.0 -1.01 -0.87 -0.133 -0.264 -0.15 -1.37 -1.37691347666492 -1.34886921774677 -1.3625 -0.8467 2141199 PK04_098114 NC(=O)[C@H]1[C@H]2N([C@@H](c3ccc(OCCO)cc3)[C@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@@H]([C@@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F17 mock treatment 0.167 0.155 0.13 -0.258 -0.389 -0.21 0.08 0.0730865233350813 0.0715979349680032 -0.0061 -0.0234 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F18 mock treatment -0.633 -0.645 -0.55 0.611 0.48 0.27 0.36 0.353086523335081 0.345895040319821 0.0346 0.0492 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F19 compound treatment -0.065 -0.0769 -0.07 0.897 0.766 0.42 -0.333 -0.339913476664919 -0.332990295425929 0.0143 0.0263 2142825 PK04_098115 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F20 compound treatment -0.829 -0.841 -0.72 -0.088 -0.219 -0.12 -1.103 -1.10991347666492 -1.08730733514343 -1.1127 -0.8499 2144217 PK04_098116 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F21 compound treatment -0.25 -0.262 -0.22 1.222 1.09 0.55 0.121 0.114086523335081 0.111762868251662 0.25 0.4168 2144057 PK04_098117 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F22 compound treatment -0.051 -0.0629 -0.05 1.259 1.13 0.55 0.724 0.717086523335081 0.702481277277185 0.6949 0.7749 2141689 PK04_098118 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F23 compound treatment 0.275 0.263 0.22 1.0 0.869 0.48 0.567 0.560086523335081 0.548678971776344 0.724 0.9487 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 F24 compound treatment -0.35 -0.362 -0.31 1.897 1.77 0.69 -0.741 -0.747913476664919 -0.732680363224292 -0.2061 -0.1963 2141464 PK04_098120 Oc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G01 compound treatment -0.778 -0.79 -0.68 -0.282 -0.413 -0.23 -0.097 -0.103913476664919 -0.10179702091511 -0.5804 -0.806 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G02 compound treatment -0.625 -0.637 -0.54 -1.028 -1.16 -0.64 -1.536 -1.54291347666492 -1.51148821591963 -1.5568 -0.9001 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G03 mock treatment -0.771 -0.783 -0.67 5.889 5.76 0.98 0.143 0.136086523335081 0.133314783672162 0.257 0.215 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G04 mock treatment -0.29 -0.302 -0.26 -0.839 -0.97 -0.54 -0.333 -0.339913476664919 -0.332990295425929 -0.6507 -0.9545 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G05 compound treatment 0.639 0.627 0.54 0.787 0.656 0.36 0.4 0.393086523335081 0.385080341084367 0.7413 0.9842 2141531 PK04_098123 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G06 compound treatment 0.258 0.246 0.21 1.109 0.978 0.51 -0.452 -0.458913476664919 -0.449566565200451 0.1586 0.222 2143985 PK04_098124 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G07 compound treatment 0.143 0.131 0.11 -0.457 -0.588 -0.32 -0.333 -0.339913476664919 -0.332990295425929 -0.3151 -0.6584 2065843 PK04_098125 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G08 compound treatment -0.552 -0.564 -0.48 -0.421 -0.552 -0.3 -0.138 -0.144913476664919 -0.141961954198769 -0.5364 -0.9124 2144713 PK04_098126 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G09 compound treatment -0.233 -0.245 -0.21 -1.049 -1.18 -0.65 -0.571 -0.577913476664919 -0.566142834974974 -0.8242 -0.9276 2141779 PK04_098127 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G10 compound treatment -0.238 -0.25 -0.21 0.837 0.706 0.39 0.487 0.480086523335081 0.470308370247253 0.3735 0.5769 2142633 PK04_098128 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G11 compound treatment -0.711 -0.723 -0.62 -0.104 -0.235 -0.13 -0.108 -0.114913476664919 -0.11257297862536 -0.4968 -0.7744 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G12 compound treatment -0.186 -0.198 -0.17 1.517 1.39 0.61 1.513 1.50608652333508 1.18595265806845 0.942 0.6996 2142689 PK04_098130 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G13 compound treatment 0.0 -0.0119 -0.01 -0.481 -0.612 -0.34 -0.536 -0.542913476664919 -0.531855696805997 -0.5081 -0.8062 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G14 compound treatment -0.757 -0.769 -0.66 0.036 -0.0948 -0.05 -0.906 -0.912913476664919 -0.894319728878042 -0.9262 -0.8335 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G15 compound treatment 1.154 1.14 0.91 0.733 0.602 0.33 0.868 0.861086523335081 0.843548360029548 1.2043 0.9376 2141192 PK04_098133 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCc9cc(OC)c(OC)cc9C8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G16 compound treatment -0.457 -0.469 -0.4 0.833 0.702 0.39 0.795 0.788086523335081 0.772035186134253 0.4383 0.4601 2142129 PK04_098134 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G17 compound treatment 0.313 0.301 0.26 1.729 1.6 0.66 -1.29 -1.29691347666492 -1.27049861621768 -0.206 -0.1417 2141728 PK04_098135 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G18 compound treatment 21.909 21.9 1.84 19.316 19.2 1.17 28.806 28.7990865233351 2.15504417502202 2.9801 0.9726 2144641 PK04_098136 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G19 mock treatment -0.231 -0.243 -0.21 0.0 -0.131 -0.07 -0.679 -0.685913476664919 -0.671943147039247 -0.5496 -0.7773 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G20 mock treatment 0.115 0.103 0.09 0.237 0.106 0.06 -0.103 -0.109913476664919 -0.107674816029792 0.0226 0.1498 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G21 compound treatment -0.931 -0.943 -0.81 -0.857 -0.988 -0.55 -0.781 -0.787913476664919 -0.771865663988837 -1.2263 -0.987 2141885 PK04_098137 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G22 compound treatment 0.222 0.21 0.18 -0.553 -0.684 -0.38 -0.741 -0.747913476664919 -0.732680363224292 -0.5375 -0.637 2144357 PK04_098138 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G23 compound treatment 7.61 7.6 1.62 7.944 7.81 1.04 8.543 8.53608652333508 1.8917911536438 2.6279 0.9736 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 G24 compound treatment 1.418 1.41 1.0 2.381 2.25 0.75 0.158 0.151086523335081 0.148009271458867 1.0995 0.8705 2142625 PK04_098140 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H01 compound treatment -0.114 -0.126 -0.11 0.75 0.619 0.34 0.644 0.637086523335081 0.624110675748094 0.4958 0.6887 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H02 compound treatment 0.971 0.959 0.82 1.425 1.29 0.59 1.048 1.04108652333508 0.996934534205089 1.3925 0.9797 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H03 mock treatment 0.194 0.182 0.16 0.744 0.613 0.34 0.344 0.337086523335081 0.330220920014003 0.4762 0.956 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H04 mock treatment -0.484 -0.496 -0.42 -0.059 -0.19 -0.1 0.629 0.622086523335081 0.609416187961389 0.0465 0.062 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H05 compound treatment 0.31 0.298 0.25 1.083 0.952 0.51 -0.122 -0.128913476664919 -0.126287833892951 0.3665 0.6312 2143493 PK04_098143 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H06 compound treatment 2.027 2.02 1.16 1.98 1.85 0.7 1.611 1.60408652333508 1.21788580740417 1.7762 0.9752 2141857 PK04_098144 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccccc65)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H07 compound treatment 1.0 0.988 0.84 0.313 0.182 0.1 -0.561 -0.567913476664919 -0.556346509783837 0.2247 0.2211 2143497 PK04_098145 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H08 compound treatment -1.265 -1.28 -1.09 -0.327 -0.458 -0.25 -1.778 -1.78491347666492 -1.74855928554513 -1.786 -0.8599 2141183 PK04_098146 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(OCCO)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H09 compound treatment -1.512 -1.52 -1.3 -0.556 -0.687 -0.38 -0.932 -0.938913476664919 -0.919790174374996 -1.5025 -0.9164 2143289 PK04_098147 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H10 compound treatment 0.714 0.702 0.6 1.14 1.01 0.52 0.759 0.752086523335081 0.736768415446162 1.0738 0.99 2142033 PK04_098148 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H11 compound treatment 0.4 0.388 0.33 0.839 0.708 0.39 -1.571 -1.57791347666492 -1.54577535408861 -0.4749 -0.2916 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H12 compound treatment 3.118 3.11 1.33 0.485 0.354 0.2 2.296 2.28908652333508 1.39243648714513 1.6876 0.8704 2141965 PK04_098150 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H13 compound treatment -0.618 -0.63 -0.54 -0.143 -0.274 -0.15 -0.455 -0.461913476664919 -0.452505462757792 -0.6596 -0.9167 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H14 compound treatment -0.25 -0.262 -0.22 -1.405 -1.54 -0.85 -1.655 -1.66191347666492 -1.62806448569416 -1.5593 -0.843 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H15 compound treatment -1.463 -1.47 -1.26 2.226 2.1 0.73 -0.243 -0.249913476664919 -0.244823368705701 -0.4458 -0.3013 2143953 PK04_098153 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H16 compound treatment -1.892 -1.9 -1.63 0.0 -0.131 -0.07 -0.395 -0.401913476664919 -0.393727511610974 -1.209 -0.7211 2142849 PK04_098154 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H17 compound treatment -0.6 -0.612 -0.52 -1.087 -1.22 -0.67 -1.871 -1.87791347666492 -1.8396651098227 -1.7528 -0.8645 2142197 PK04_098155 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H18 compound treatment -1.103 -1.11 -0.95 -0.958 -1.09 -0.6 -0.394 -0.400913476664919 -0.39274787909186 -1.1245 -0.942 2141678 PK04_098156 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)NCC=C)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H19 mock treatment -0.12 -0.132 -0.11 0.171 0.0402 0.02 0.429 0.422086523335081 0.413489684138662 0.1864 0.4344 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H20 mock treatment -0.133 -0.145 -0.12 -0.125 -0.256 -0.14 -0.333 -0.339913476664919 -0.332990295425929 -0.3454 -0.9033 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H21 compound treatment 0.405 0.393 0.34 -0.796 -0.927 -0.51 -0.529 -0.535913476664919 -0.524998269172201 -0.4047 -0.5016 2142657 PK04_098157 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H22 compound treatment -1.469 -1.48 -1.27 -0.318 -0.449 -0.25 -1.581 -1.58791347666492 -1.55557167927975 -1.7724 -0.877 2141194 PK04_098158 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NCC=C)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H23 compound treatment -2.12 -2.13 -1.82 0.25 0.119 0.07 -1.541 -1.54791347666492 -1.5163863785152 -1.8899 -0.7967 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 H24 compound treatment -0.975 -0.987 -0.84 0.28 0.149 0.08 -0.368 -0.374913476664919 -0.367277433594906 -0.6516 -0.7052 2141813 PK04_098160 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I01 compound treatment 0.1 0.0881 0.08 0.344 0.213 0.12 0.783 0.776086523335081 0.760279595904889 0.5505 0.7121 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I02 compound treatment -0.16 -0.172 -0.15 -0.071 -0.202 -0.11 -0.125 -0.131913476664919 -0.129226731450292 -0.2238 -0.9938 2144813 PK04_098162 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I03 compound treatment 0.0 -0.0119 -0.01 0.944 0.813 0.45 -0.556 -0.562913476664919 -0.551448347188269 -0.0648 -0.0911 2141107 PK04_098163 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I04 compound treatment 1.176 1.16 0.92 1.059 0.928 0.5 0.346 0.339086523335081 0.33218018505223 1.0099 0.9211 2142597 PK04_098164 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I05 mock treatment 0.231 0.219 0.19 -0.462 -0.593 -0.33 -0.409 -0.415913476664919 -0.407442366878565 -0.3162 -0.5693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I06 mock treatment -0.286 -0.298 -0.25 -0.686 -0.817 -0.45 -0.261 -0.267913476664919 -0.262456754049747 -0.5592 -0.9625 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I07 compound treatment -0.08 -0.0919 -0.08 0.455 0.324 0.18 0.32 0.313086523335081 0.306709739555276 0.2352 0.6464 2141144 PK04_098165 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I08 compound treatment 0.727 0.715 0.61 1.658 1.53 0.64 1.129 1.12208652333508 1.03528598517859 1.3221 0.9696 2142693 PK04_098166 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I09 compound treatment 0.667 0.655 0.56 0.655 0.524 0.29 0.68 0.673086523335081 0.659377446436185 0.8714 0.955 2141896 PK04_098167 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccccc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I10 compound treatment 1.044 1.03 0.86 0.565 0.434 0.24 0.733 0.726086523335081 0.711297969949207 1.0482 0.9156 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I11 compound treatment 6.62 6.61 1.58 3.729 3.6 0.88 7.543 7.53608652333508 1.85554684493443 2.4914 0.9612 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I12 compound treatment 0.058 0.0461 0.04 0.755 0.624 0.34 -0.073 -0.0799134766649187 -0.0782858404563831 0.1767 0.4966 2142049 PK04_098170 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I13 compound treatment -0.52 -0.532 -0.45 1.188 1.06 0.54 0.583 0.576086523335081 0.564353092082162 0.3727 0.4135 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I14 compound treatment -0.114 -0.126 -0.11 0.469 0.338 0.19 0.25 0.243086523335081 0.238135463217321 0.1833 0.5704 2143477 PK04_098172 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I15 compound treatment 0.6 0.588 0.5 -0.345 -0.476 -0.26 -0.391 -0.397913476664919 -0.389808981534519 -0.0865 -0.1257 2141373 PK04_098173 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I16 compound treatment 0.882 0.87 0.74 -1.373 -1.5 -0.83 -0.2 -0.206913476664919 -0.202699170383815 -0.1673 -0.1475 2144645 PK04_098174 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I17 compound treatment 1.269 1.26 0.95 -0.393 -0.524 -0.29 2.19 2.18308652333508 1.36986005534265 1.1737 0.6931 2141116 PK04_098175 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I18 compound treatment 0.938 0.926 0.79 -1.075 -1.21 -0.67 -0.043 -0.0499134766649187 -0.048896864882974 0.0443 0.0427 2142097 PK04_098176 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I19 compound treatment 0.622 0.61 0.52 0.345 0.214 0.12 0.3 0.293086523335081 0.287117089173003 0.5353 0.8817 2141442 PK04_098177 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)Nc8nc9ccccc9s8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I20 compound treatment 0.941 0.929 0.79 1.125 0.994 0.52 1.593 1.58608652333508 1.21218497446247 1.4578 0.9471 2142005 PK04_098178 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I21 mock treatment -0.116 -0.128 -0.11 -0.3 -0.431 -0.24 0.36 0.353086523335081 0.345895040319821 -9.0E-4 -0.002 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I22 mock treatment 0.333 0.321 0.27 -0.812 -0.943 -0.52 0.16 0.153086523335081 0.149968536497094 -0.0557 -0.0916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I23 compound treatment -0.792 -0.804 -0.69 -1.422 -1.55 -0.86 0.25 0.243086523335081 0.238135463217321 -0.7548 -0.671 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 I24 compound treatment -0.089 -0.101 -0.09 1.362 1.23 0.58 1.381 1.37408652333508 1.13917799869346 0.9429 0.7359 2144905 PK04_098180 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J01 compound treatment -0.7 -0.712 -0.61 0.25 0.119 0.07 -0.136 -0.142913476664919 -0.140002689160542 -0.3942 -0.6277 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J02 compound treatment -0.121 -0.133 -0.11 -0.464 -0.595 -0.33 0.12 0.113086523335081 0.110783235732549 -0.1914 -0.5244 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J03 compound treatment -0.378 -0.39 -0.33 -1.235 -1.37 -0.75 -0.296 -0.302913476664919 -0.296743892218724 -0.7996 -0.9118 2142925 PK04_098183 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#Cc8ccc(OC)cc8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J04 compound treatment -1.167 -1.18 -1.01 -0.6 -0.731 -0.4 -0.64 -0.646913476664919 -0.633737478793815 -1.1811 -0.9393 2141810 PK04_098184 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J05 mock treatment 0.548 0.536 0.46 -0.103 -0.234 -0.13 0.25 0.243086523335081 0.238135463217321 0.3276 0.6151 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J06 mock treatment 0.31 0.298 0.25 -1.656 -1.79 -0.99 -0.64 -0.646913476664919 -0.633737478793815 -0.7888 -0.657 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J07 compound treatment 1.341 1.33 0.98 -0.826 -0.957 -0.53 -1.267 -1.27391347666492 -1.24796706827806 -0.4614 -0.2761 2143253 PK04_098185 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J08 compound treatment 0.255 0.243 0.21 -1.257 -1.39 -0.77 0.036 0.0290865233350813 0.0284941041270032 -0.3063 -0.3852 2141219 PK04_098186 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J09 compound treatment 0.424 0.412 0.35 -0.667 -0.798 -0.44 -0.2 -0.206913476664919 -0.202699170383815 -0.1681 -0.2803 2142945 PK04_098187 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J10 compound treatment -0.179 -0.191 -0.16 0.632 0.501 0.28 0.296 0.289086523335081 0.283198559096549 0.2292 0.5349 2141450 PK04_098188 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J11 compound treatment 0.341 0.329 0.28 0.25 0.119 0.07 0.208 0.201086523335081 0.196990897414549 0.3142 0.8984 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J12 compound treatment -0.02 -0.0319 -0.03 0.864 0.733 0.41 0.0 -0.00691347666491874 -0.00677266656108768 0.2143 0.5276 2141139 PK04_098190 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J13 compound treatment -1.0 -1.01 -0.87 0.241 0.11 0.06 0.435 0.428086523335081 0.419367479253344 -0.2223 -0.2307 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J14 compound treatment -1.222 -1.23 -1.06 -0.455 -0.586 -0.32 -0.185 -0.191913476664919 -0.18800468259711 -0.9046 -0.808 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J15 compound treatment 0.211 0.199 0.17 -0.013 -0.144 -0.08 -0.407 -0.413913476664919 -0.405483101840338 -0.1817 -0.4065 2142837 PK04_098193 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J16 compound treatment -0.412 -0.424 -0.36 -0.906 -1.04 -0.57 0.25 0.243086523335081 0.238135463217321 -0.4026 -0.5602 2141784 PK04_098194 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J17 compound treatment -0.056 -0.0679 -0.06 -0.237 -0.368 -0.2 -0.185 -0.191913476664919 -0.18800468259711 -0.2594 -0.917 2144425 PK04_098195 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J18 compound treatment -0.333 -0.345 -0.29 1.667 1.54 0.64 -0.103 -0.109913476664919 -0.107674816029792 0.1398 0.195 2141332 PK04_098196 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)Nc9nc%10ccccc%10s9)c3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J19 compound treatment -0.824 -0.836 -0.71 0.353 0.222 0.12 -0.207 -0.213913476664919 -0.20955659801761 -0.4627 -0.613 2143957 PK04_098197 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J20 compound treatment 1.243 1.23 0.94 2.206 2.08 0.73 3.034 3.02708652333508 1.51985737374102 1.8441 0.9543 2141933 PK04_098198 Oc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)N4CCCCCCC4)[C@]25C(=O)Nc6ccccc65)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J21 mock treatment -0.176 -0.188 -0.16 -0.919 -1.05 -0.58 -0.333 -0.339913476664919 -0.332990295425929 -0.62 -0.9012 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J22 mock treatment 0.6 0.588 0.5 -0.394 -0.525 -0.29 -0.25 -0.256913476664919 -0.251680796339497 -0.0224 -0.0354 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J23 compound treatment 0.865 0.853 0.73 -0.435 -0.566 -0.31 0.8 0.793086523335081 0.776933348729821 0.6892 0.6205 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 J24 compound treatment -0.358 -0.37 -0.32 -0.459 -0.59 -0.33 1.714 1.70708652333508 1.24918526133337 0.3504 0.2636 2141196 PK04_098200 OCCOc1ccc(cc1)[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K01 compound treatment 0.143 0.131 0.11 -0.086 -0.217 -0.12 1.0 0.993086523335081 0.972859852552548 0.5572 0.5648 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K02 compound treatment -0.194 -0.206 -0.18 -0.649 -0.78 -0.43 0.469 0.462086523335081 0.452674984903208 -0.0891 -0.1372 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K03 compound treatment 0.828 0.816 0.7 -0.229 -0.36 -0.2 0.074 0.0670865233350813 0.0657201398533214 0.326 0.4475 2141439 PK04_098203 OCCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K04 compound treatment -0.969 -0.981 -0.84 -1.082 -1.21 -0.67 -0.794 -0.800913476664919 -0.784600886737315 -1.3242 -0.9958 2143329 PK04_098204 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K05 compound treatment 0.065 0.0531 0.05 -0.229 -0.36 -0.2 -0.586 -0.592913476664919 -0.580837322761678 -0.4239 -0.6886 2141725 PK04_098205 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NC[C@H](O)c4ccccc4)[C@]25C(=O)Nc6ccc(C#CC7(O)CCCCCC7)cc65)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K06 compound treatment 1.59 1.58 1.05 1.413 1.28 0.59 1.935 1.92808652333508 1.30959700578272 1.7064 0.9575 2142973 PK04_098206 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K07 mock treatment -0.259 -0.271 -0.23 0.327 0.196 0.11 0.074 0.0670865233350813 0.0657201398533214 -0.0332 -0.1257 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K08 mock treatment 0.08 0.0681 0.06 -0.25 -0.381 -0.21 -1.2 -1.20691347666492 -1.18233168949745 -0.7705 -0.6408 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K09 compound treatment 0.219 0.207 0.18 0.042 -0.0888 -0.05 -0.419 -0.425913476664919 -0.417238692069701 -0.167 -0.3662 2141136 PK04_098207 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K10 compound treatment 0.034 0.0221 0.02 -0.462 -0.593 -0.33 -0.077 -0.0839134766649187 -0.0822043705328377 -0.2257 -0.6671 2143005 PK04_098208 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K11 compound treatment -0.267 -0.279 -0.24 0.609 0.478 0.26 -0.125 -0.131913476664919 -0.129226731450292 -0.0597 -0.1577 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K12 compound treatment -0.595 -0.607 -0.52 1.0 0.869 0.48 0.949 0.942086523335081 0.922898594077753 0.5106 0.4391 2144741 PK04_098210 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K13 compound treatment -0.581 -0.593 -0.51 -0.333 -0.464 -0.26 -1.156 -1.16291347666492 -1.13922785865645 -1.0984 -0.8628 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K14 compound treatment -0.5 -0.512 -0.44 -0.857 -0.988 -0.55 -0.031 -0.0379134766649187 -0.0371412746536104 -0.5893 -0.8411 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K15 mock treatment 0.29 0.278 0.24 0.303 0.172 0.1 0.222 0.215086523335081 0.21070575268214 0.3139 0.9464 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K16 mock treatment -0.778 -0.79 -0.68 -0.711 -0.842 -0.47 -0.6 -0.606913476664919 -0.594552178029269 -1.0018 -0.989 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K17 compound treatment 2.146 2.13 1.18 1.976 1.85 0.7 0.03 0.0230865233350813 0.0226163090123214 1.0997 0.7999 2141530 PK04_098213 OCCOc1ccc(cc1)[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K18 compound treatment 0.036 0.0241 0.02 0.914 0.783 0.43 -0.1 -0.106913476664919 -0.104735918472451 0.2013 0.4516 2143169 PK04_098214 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K19 compound treatment -0.581 -0.593 -0.51 0.553 0.422 0.23 -0.724 -0.730913476664919 -0.71602661039936 -0.5714 -0.6294 2141707 PK04_098215 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)N4CCN(CC4)c5ncccn5)[C@]26C(=O)Nc7ccc(C#CCCO)cc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K20 compound treatment -0.08 -0.0919 -0.08 -1.056 -1.19 -0.66 -1.192 -1.19891347666492 -1.17449462934454 -1.1021 -0.8179 2143073 PK04_098216 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K21 compound treatment 0.423 0.411 0.35 -0.235 -0.366 -0.2 0.185 0.178086523335081 0.174459349474935 0.187 0.4235 2141428 PK04_098217 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K22 compound treatment 0.0 -0.0119 -0.01 1.542 1.41 0.62 -0.483 -0.489913476664919 -0.479935173292974 0.075 0.0957 2142725 PK04_098218 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K23 mock treatment -0.581 -0.593 -0.51 0.19 0.0592 0.03 -0.68 -0.686913476664919 -0.67292277955836 -0.6623 -0.7855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 K24 mock treatment -0.6 -0.612 -0.52 -0.275 -0.406 -0.22 -0.463 -0.469913476664919 -0.460342522910701 -0.6973 -0.9525 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L01 compound treatment -1.265 -1.28 -1.09 0.0 -0.131 -0.07 -0.621 -0.627913476664919 -0.615124460930656 -1.0272 -0.8184 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L02 compound treatment -1.187 -1.2 -1.03 -1.552 -1.68 -0.93 -1.37 -1.37691347666492 -1.34886921774677 -1.9076 -0.987 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L03 compound treatment -1.97 -1.98 -1.69 -0.732 -0.863 -0.48 -0.486 -0.492913476664919 -0.482874070850315 -1.5325 -0.8395 2142733 PK04_098221 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L04 compound treatment -0.743 -0.755 -0.65 -0.405 -0.536 -0.3 -0.097 -0.103913476664919 -0.10179702091511 -0.6024 -0.8397 2141934 PK04_098222 O[C@@H](CNC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L05 compound treatment 0.429 0.417 0.36 -0.068 -0.199 -0.11 -1.806 -1.81291347666492 -1.77598899608031 -0.8829 -0.4865 2143873 PK04_098223 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L06 compound treatment -0.613 -0.625 -0.53 -0.257 -0.388 -0.21 -0.296 -0.302913476664919 -0.296743892218724 -0.6035 -0.9319 2141797 PK04_098224 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(O)cc5)[C@@]36C(=O)Nc7ccc(C#CCCO)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L07 mock treatment 0.24 0.228 0.2 -0.028 -0.159 -0.09 0.407 0.400086523335081 0.391937768718162 0.2882 0.6455 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L08 mock treatment -0.31 -0.322 -0.28 0.568 0.437 0.24 -0.071 -0.0779134766649187 -0.0763265754181558 -0.0635 -0.1697 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L09 compound treatment 0.536 0.524 0.45 -0.205 -0.336 -0.19 -0.821 -0.827913476664919 -0.811050964753383 -0.3167 -0.3351 2142957 PK04_098225 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L10 compound treatment -1.031 -1.04 -0.89 -0.341 -0.472 -0.26 0.167 0.160086523335081 0.15682596413089 -0.5748 -0.6101 3413983 PK04_098226 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L11 compound treatment -1.69 -1.7 -1.46 -0.152 -0.283 -0.16 -0.216 -0.222913476664919 -0.218373290689633 -1.0565 -0.7139 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L12 compound treatment -0.419 -0.431 -0.37 0.513 0.382 0.21 0.175 0.168086523335081 0.164663024283799 0.0043 0.0094 3413985 PK04_098228 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L13 compound treatment -0.594 -0.606 -0.52 0.316 0.185 0.1 0.313 0.306086523335081 0.29985231192148 -0.0669 -0.1102 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L14 compound treatment -1.719 -1.73 -1.48 -1.452 -1.58 -0.87 -1.4 -1.40691347666492 -1.37825819332018 -2.1553 -0.9781 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L15 mock treatment 0.306 0.294 0.25 0.444 0.313 0.17 -0.879 -0.885913476664919 -0.867869650861974 -0.2559 -0.2782 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L16 mock treatment -0.289 -0.301 -0.26 -0.128 -0.259 -0.14 0.593 0.586086523335081 0.574149417273298 0.1004 0.1556 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L17 compound treatment -0.765 -0.777 -0.66 -0.725 -0.856 -0.47 -0.971 -0.977913476664919 -0.957995842620428 -1.2097 -0.9615 2143089 PK04_098231 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L18 compound treatment -0.448 -0.46 -0.39 0.186 0.0552 0.03 -1.375 -1.38191347666492 -1.35376738034234 -0.991 -0.7028 3413990 PK04_098232 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L19 compound treatment 0.094 0.0821 0.07 0.364 0.233 0.13 -0.355 -0.361913476664919 -0.354542210846428 -0.0897 -0.2339 2144137 PK04_098233 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L20 compound treatment -1.143 -1.15 -0.99 -0.378 -0.509 -0.28 -0.962 -0.968913476664919 -0.949179149948405 -1.2805 -0.9158 3413992 PK04_098234 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L21 compound treatment -1.467 -1.48 -1.26 1.698 1.57 0.65 -0.818 -0.824913476664919 -0.808112067196042 -0.821 -0.502 2143369 PK04_098235 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L22 compound treatment -1.459 -1.47 -1.26 -1.0 -1.13 -0.62 -0.206 -0.212913476664919 -0.208576965498497 -1.2074 -0.8504 3413998 PK04_098236 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@@H]4OC(=O)[C@H](Cc5cccc(Br)c5)C/C=C/C[C@@H](Cc6cccc(Br)c6)C(=O)O[C@@H]14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L23 mock treatment -0.882 -0.894 -0.76 -0.413 -0.544 -0.3 -0.293 -0.299913476664919 -0.293804994661383 -0.7844 -0.8993 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 L24 mock treatment -0.415 -0.427 -0.37 -0.254 -0.385 -0.21 -0.135 -0.141913476664919 -0.139023056641429 -0.4138 -0.9304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M01 compound treatment -0.967 -0.979 -0.84 -0.559 -0.69 -0.38 0.318 0.311086523335081 0.304750474517049 -0.5274 -0.5443 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M02 compound treatment -0.5 -0.512 -0.44 1.964 1.83 0.7 -0.217 -0.223913476664919 -0.219352923208747 0.0224 0.0263 2144277 PK04_098238 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M03 compound treatment -0.422 -0.434 -0.37 0.727 0.596 0.33 1.077 1.07008652333508 1.01098173660982 0.5597 0.497 2143353 PK04_098239 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M04 compound treatment 0.531 0.519 0.44 1.059 0.928 0.5 -1.16 -1.16691347666492 -1.14314638873291 -0.1157 -0.0874 2142753 PK04_098240 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9(O)CCCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M05 compound treatment 0.0 -0.0119 -0.01 0.441 0.31 0.17 -0.167 -0.173913476664919 -0.170371297253065 -0.0053 -0.0217 2142713 PK04_098241 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M06 compound treatment 0.448 0.436 0.37 1.763 1.63 0.66 0.536 0.529086523335081 0.518310363683821 0.897 0.9749 2143893 PK04_098242 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M07 compound treatment 0.313 0.301 0.26 -0.107 -0.238 -0.13 0.37 0.363086523335081 0.355691365510958 0.2781 0.6068 2143173 PK04_098243 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M08 compound treatment 0.971 0.959 0.82 1.882 1.75 0.68 1.964 1.95708652333508 1.31691929205918 1.628 0.9605 2143913 PK04_098244 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M09 mock treatment 0.382 0.37 0.32 0.077 -0.0538 -0.03 0.4 0.393086523335081 0.385080341084367 0.3879 0.7768 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M10 mock treatment 0.103 0.0911 0.08 -0.25 -0.381 -0.21 0.125 0.118086523335081 0.115681398328117 -0.0097 -0.0385 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M11 compound treatment 0.227 0.215 0.18 0.023 -0.108 -0.06 0.059 0.0520865233350813 0.0510256520666168 0.1013 0.5064 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M12 compound treatment 0.26 0.248 0.21 0.417 0.286 0.16 0.143 0.136086523335081 0.133314783672162 0.2908 0.9813 2144453 PK04_098246 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M13 mock treatment -0.417 -0.429 -0.37 -0.476 -0.607 -0.34 -0.045 -0.0519134766649187 -0.0508561299212013 -0.4347 -0.8702 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M14 mock treatment -0.074 -0.0859 -0.07 -0.222 -0.353 -0.19 -0.333 -0.339913476664919 -0.332990295425929 -0.3472 -0.884 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M15 compound treatment 0.161 0.149 0.13 0.9 0.769 0.43 0.815 0.808086523335081 0.791627836516526 0.7761 0.8552 2142065 PK04_098247 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M16 compound treatment 1.969 1.96 1.15 3.0 2.87 0.82 0.97 0.963086523335081 0.943470876979139 1.6803 0.9904 2143293 PK04_098248 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M17 compound treatment -0.538 -0.55 -0.47 0.618 0.487 0.27 0.667 0.660086523335081 0.646642223687708 0.2573 0.305 2142857 PK04_098249 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M18 compound treatment 0.704 0.692 0.59 0.667 0.536 0.3 -0.107 -0.113913476664919 -0.111593346106247 0.4483 0.668 2142613 PK04_098250 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M19 compound treatment 0.294 0.282 0.24 -0.194 -0.325 -0.18 -0.103 -0.109913476664919 -0.107674816029792 -0.0265 -0.083 2142697 PK04_098251 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M20 compound treatment 0.567 0.555 0.47 1.848 1.72 0.68 0.214 0.207086523335081 0.20286869252923 0.7821 0.9186 2144821 PK04_098252 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M21 compound treatment 0.179 0.167 0.14 -0.414 -0.545 -0.3 0.083 0.0760865233350813 0.0745368325253441 -0.0483 -0.1414 2142965 PK04_098253 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M22 compound treatment 0.097 0.0851 0.07 0.684 0.553 0.31 0.185 0.178086523335081 0.174459349474935 0.3193 0.8882 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M23 compound treatment 0.476 0.464 0.4 0.625 0.494 0.27 2.6 2.59308652333508 1.45054704512574 1.2243 0.801 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 M24 compound treatment 0.864 0.852 0.73 2.188 2.06 0.73 1.03 1.02308652333508 0.988029650291598 1.4118 0.9889 2144937 PK04_098256 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N01 compound treatment -0.54 -0.552 -0.47 -0.167 -0.298 -0.16 -0.261 -0.267913476664919 -0.262456754049747 -0.519 -0.9194 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N02 compound treatment 0.2 0.188 0.16 0.032 -0.0988 -0.05 -0.208 -0.214913476664919 -0.210536230536724 -0.0602 -0.2225 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N03 compound treatment 0.108 0.0961 0.08 0.778 0.647 0.36 0.867 0.860086523335081 0.842568727510435 0.7404 0.8057 2143297 PK04_098259 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N04 compound treatment -0.457 -0.469 -0.4 -0.176 -0.307 -0.17 -0.679 -0.685913476664919 -0.671943147039247 -0.7173 -0.8959 3414005 PK04_098260 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N05 compound treatment -0.024 -0.0359 -0.03 1.333 1.2 0.57 0.633 0.626086523335081 0.613334718037844 0.6674 0.7944 2142017 PK04_098261 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N06 compound treatment 0.111 0.0991 0.08 -1.0 -1.13 -0.62 0.56 0.553086523335081 0.541821544142549 0.001 0.0012 3188747 PK04_098262 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)CCc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N07 compound treatment 0.114 0.102 0.09 0.258 0.127 0.07 -1.077 -1.08391347666492 -1.06183688964647 -0.5221 -0.4889 2143017 PK04_098263 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N08 compound treatment 0.387 0.375 0.32 0.171 0.0402 0.02 -0.333 -0.339913476664919 -0.332990295425929 0.0058 0.0125 3188748 PK04_098264 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N09 mock treatment 0.4 0.388 0.33 0.647 0.516 0.29 0.613 0.606086523335081 0.593742067655571 0.6991 0.9478 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N10 mock treatment 0.424 0.412 0.35 0.314 0.183 0.1 -0.24 -0.246913476664919 -0.24188447114836 0.1223 0.2783 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N11 compound treatment -0.191 -0.203 -0.17 0.194 0.0632 0.03 0.154 0.147086523335081 0.144090741382412 0.0032 0.014 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N12 compound treatment 0.255 0.243 0.21 0.81 0.679 0.38 0.545 0.538086523335081 0.527127056355844 0.6411 0.9432 3069249 PK04_098266 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)c3c(OC)cccc3OC)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N13 mock treatment -0.633 -0.645 -0.55 -0.5 -0.631 -0.35 -0.348 -0.354913476664919 -0.347684783212633 -0.7204 -0.9745 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N14 mock treatment 0.083 0.0711 0.06 -0.192 -0.323 -0.18 -1.115 -1.12191347666492 -1.09906292537279 -0.7024 -0.6299 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N15 compound treatment -0.725 -0.737 -0.63 -0.816 -0.947 -0.52 -0.207 -0.213913476664919 -0.20955659801761 -0.7869 -0.9308 2143165 PK04_098267 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N16 compound treatment -0.306 -0.318 -0.27 -0.939 -1.07 -0.59 0.259 0.252086523335081 0.246952155889344 -0.3557 -0.5111 3188751 PK04_098268 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N17 compound treatment -0.968 -0.98 -0.84 -0.156 -0.287 -0.16 -0.5 -0.506913476664919 -0.496588926117906 -0.862 -0.8735 2144365 PK04_098269 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N18 compound treatment -0.37 -0.382 -0.33 -0.167 -0.298 -0.16 -0.37 -0.376913476664919 -0.369236698633133 -0.4967 -0.9559 3188752 PK04_098270 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3cccc(F)c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N19 compound treatment -1.344 -1.36 -1.16 0.0 -0.131 -0.07 -0.697 -0.703913476664919 -0.689576532383292 -1.1092 -0.8211 2142105 PK04_098271 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N20 compound treatment -0.687 -0.699 -0.6 -0.081 -0.212 -0.12 -0.929 -0.935913476664919 -0.916851276817656 -0.9419 -0.8558 3068687 PK04_098272 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N21 compound treatment 1.414 1.4 1.0 0.15 0.0192 0.01 0.107 0.100086523335081 0.0980480129840714 0.6409 0.6369 2144245 PK04_098273 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N22 compound treatment -0.444 -0.456 -0.39 -0.205 -0.336 -0.19 -0.52 -0.526913476664919 -0.516181576500178 -0.6302 -0.9365 3068689 PK04_098274 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N23 compound treatment -0.283 -0.295 -0.25 -1.22 -1.35 -0.75 -0.321 -0.327913476664919 -0.321234705196565 -0.762 -0.8956 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 N24 compound treatment -0.137 -0.149 -0.13 1.838 1.71 0.68 -0.212 -0.218913476664919 -0.214454760613179 0.1926 0.2676 3188876 PK04_098276 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O01 compound treatment -1.03 -1.04 -0.89 0.0 -0.131 -0.07 -1.118 -1.12491347666492 -1.10200182293013 -1.1923 -0.8403 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O02 compound treatment -0.625 -0.637 -0.54 -0.844 -0.975 -0.54 0.688 0.681086523335081 0.667214506589094 -0.2402 -0.2365 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O03 compound treatment -0.806 -0.818 -0.7 0.219 0.0882 0.05 -0.417 -0.423913476664919 -0.415279427031474 -0.6154 -0.7553 2144345 PK04_098279 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8(O)CCCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O04 compound treatment -0.212 -0.224 -0.19 0.909 0.778 0.43 -0.164 -0.170913476664919 -0.167432399695724 0.0411 0.0823 2142673 PK04_098280 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O05 compound treatment 0.143 0.131 0.11 0.238 0.107 0.06 0.29 0.283086523335081 0.277320763981867 0.259 0.8495 2143977 PK04_098281 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O06 compound treatment 0.167 0.155 0.13 1.171 1.04 0.53 -1.0 -1.00691347666492 -0.986405185674724 -0.1861 -0.165 2142077 PK04_098282 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O07 compound treatment -0.469 -0.481 -0.41 0.211 0.0802 0.04 -0.571 -0.577913476664919 -0.566142834974974 -0.5387 -0.7683 2141985 PK04_098283 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O08 compound treatment 1.176 1.16 0.92 0.243 0.112 0.06 -0.667 -0.673913476664919 -0.660187556809883 0.1847 0.1631 2143485 PK04_098284 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O09 compound treatment 0.242 0.23 0.2 0.814 0.683 0.38 0.167 0.160086523335081 0.15682596413089 0.4221 0.9304 2144665 PK04_098285 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O10 compound treatment -0.19 -0.202 -0.17 1.86 1.73 0.68 1.414 1.40708652333508 1.1513082848124 0.9571 0.7102 2143273 PK04_098286 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O11 mock treatment 0.258 0.246 0.21 0.324 0.193 0.11 -0.741 -0.747913476664919 -0.732680363224292 -0.2399 -0.3116 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O12 mock treatment -0.921 -0.933 -0.8 -0.796 -0.927 -0.51 -0.4 -0.406913476664919 -0.398625674206542 -0.9864 -0.9592 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O13 compound treatment -0.036 -0.0479 -0.04 -0.586 -0.717 -0.4 -0.909 -0.915913476664919 -0.897258626435383 -0.7704 -0.7848 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O14 compound treatment -0.114 -0.126 -0.11 -0.1 -0.231 -0.13 -0.25 -0.256913476664919 -0.251680796339497 -0.2811 -0.9308 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O15 compound treatment -0.086 -0.0979 -0.08 -0.459 -0.59 -0.33 -0.633 -0.639913476664919 -0.626880051160019 -0.5984 -0.8411 2144317 PK04_098289 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O16 compound treatment 0.324 0.312 0.27 1.929 1.8 0.69 -0.27 -0.276913476664919 -0.271273446721769 0.396 0.5024 2143905 PK04_098290 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O17 compound treatment 2.158 2.15 1.19 0.447 0.316 0.17 0.485 0.478086523335081 0.468349105209026 1.0565 0.8204 2143917 PK04_098291 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCNC(=O)N)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O18 compound treatment 0.036 0.0241 0.02 -0.412 -0.543 -0.3 -0.259 -0.265913476664919 -0.260497489011519 -0.3117 -0.7834 2144253 PK04_098292 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O19 compound treatment 1.171 1.16 0.92 -0.705 -0.836 -0.46 0.818 0.811086523335081 0.794566734073867 0.721 0.5556 2144105 PK04_098293 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O20 compound treatment -0.143 -0.155 -0.13 0.219 0.0882 0.05 -0.111 -0.117913476664919 -0.115511876182701 -0.115 -0.6307 2144293 PK04_098294 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O21 compound treatment 0.867 0.855 0.73 -0.75 -0.881 -0.49 -0.107 -0.113913476664919 -0.111593346106247 0.0767 0.0866 2142997 PK04_098295 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O22 compound treatment -0.968 -0.98 -0.84 -0.021 -0.152 -0.08 0.355 0.348086523335081 0.340996877724253 -0.3353 -0.3691 2144737 PK04_098296 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O23 compound treatment -0.379 -0.391 -0.33 -0.474 -0.605 -0.33 -0.522 -0.528913476664919 -0.518140841538406 -0.6851 -0.9768 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 O24 compound treatment 1.021 1.01 0.85 0.905 0.774 0.43 1.466 1.45908652333508 1.16982112724137 1.4156 0.9373 2142677 PK04_098298 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P01 compound treatment -2.241 -2.25 -1.93 -0.576 -0.707 -0.39 -0.433 -0.439913476664919 -0.430953547337292 -1.5865 -0.7884 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P02 compound treatment -1.581 -1.59 -1.36 -0.405 -0.536 -0.3 -0.75 -0.756913476664919 -0.741497055896315 -1.3854 -0.8775 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P03 compound treatment -0.541 -0.553 -0.47 0.5 0.369 0.2 0.838 0.831086523335081 0.814159384456139 0.3149 0.3269 2142593 PK04_098301 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P04 compound treatment -1.152 -1.16 -1.0 -0.278 -0.409 -0.23 -1.03 -1.03691347666492 -1.01579416124813 -1.2915 -0.8969 3000699 PK04_098302 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P05 compound treatment -0.844 -0.856 -0.73 -0.594 -0.725 -0.4 -1.375 -1.38191347666492 -1.35376738034234 -1.4354 -0.9026 2144921 PK04_098303 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8ccccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P06 compound treatment -1.821 -1.83 -1.57 -1.303 -1.43 -0.79 0.25 0.243086523335081 0.238135463217321 -1.2248 -0.6911 3000700 PK04_098304 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P07 compound treatment -0.031 -0.0429 -0.04 0.241 0.11 0.06 0.619 0.612086523335081 0.599619862770253 0.3602 0.5965 2143937 PK04_098305 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P08 compound treatment 0.206 0.194 0.17 0.213 0.0822 0.05 -1.613 -1.61991347666492 -1.58691991989138 -0.7941 -0.4975 3000701 PK04_098306 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2c(OC)cccc2OC)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P09 compound treatment -1.687 -1.7 -1.45 -1.37 -1.5 -0.83 -1.125 -1.13191347666492 -1.10885925056393 -1.9578 -0.9755 2144785 PK04_098307 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9ccccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P10 compound treatment -0.594 -0.606 -0.52 -0.513 -0.644 -0.36 -0.344 -0.350913476664919 -0.343766253136178 -0.703 -0.9814 3089322 PK04_098308 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P11 mock treatment 0.514 0.502 0.43 0.184 0.0532 0.03 -0.559 -0.565913476664919 -0.55438724474561 -0.0552 -0.0787 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P12 mock treatment 0.071 0.0591 0.05 -0.043 -0.174 -0.1 0.119 0.112086523335081 0.109803603213435 0.0371 0.2405 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P13 compound treatment -1.433 -1.44 -1.24 -0.206 -0.337 -0.19 -0.148 -0.154913476664919 -0.151758279389906 -0.9084 -0.7217 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P14 compound treatment -2.152 -2.16 -1.85 -0.029 -0.16 -0.09 -0.231 -0.237913476664919 -0.233067778476338 -1.2538 -0.6716 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P15 compound treatment -0.686 -0.698 -0.6 -1.395 -1.53 -0.84 0.057 0.0500865233350813 0.0490663870283896 -0.803 -0.7765 2144225 PK04_098311 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCNC(=O)N)ccc17 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P16 compound treatment -1.371 -1.38 -1.18 -0.435 -0.566 -0.31 -1.161 -1.16791347666492 -1.14412602125202 -1.5238 -0.9098 3000703 PK04_098312 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P17 compound treatment -0.061 -0.0729 -0.06 -2.125 -2.26 -1.25 0.794 0.787086523335081 0.771055553615139 -0.3106 -0.2117 2141953 PK04_098313 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P18 compound treatment -2.034 -2.05 -1.75 -1.105 -1.24 -0.68 -1.3 -1.30691347666492 -1.28029494140881 -2.1435 -0.9431 3000704 PK04_098314 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)c4cc5ccccc5[nH]4)[C@H]1OC(=O)c6cc7ccccc7[nH]6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P19 compound treatment -0.323 -0.335 -0.29 0.083 -0.0478 -0.03 -1.345 -1.35191347666492 -1.32437840476893 -0.9452 -0.6974 2143337 PK04_098315 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCCO)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P20 compound treatment 0.5 0.488 0.42 0.211 0.0802 0.04 -0.387 -0.393913476664919 -0.385890451458065 0.0438 0.0768 3089326 PK04_098316 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P21 compound treatment 0.171 0.159 0.14 -1.273 -1.4 -0.78 0.881 0.874086523335081 0.856283582778026 0.125 0.1075 2143233 PK04_098317 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P22 compound treatment 0.065 0.0531 0.05 -0.773 -0.904 -0.5 0.526 0.519086523335081 0.508514038492685 0.0314 0.044 3089328 PK04_098318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P23 compound treatment 0.122 0.11 0.09 0.0 -0.131 -0.07 -0.575 -0.581913476664919 -0.570061365051428 -0.3165 -0.5435 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2098 P24 compound treatment 0.052 0.0401 0.03 0.518 0.387 0.21 -0.679 -0.685913476664919 -0.671943147039247 -0.2446 -0.3464 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A01 mock treatment 0.296 0.284 0.24 0.469 0.338 0.19 0.25 0.243086523335081 0.238135463217321 0.3857 0.9936 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A02 mock treatment 0.073 0.0611 0.05 0.037 -0.0938 -0.05 0.143 0.136086523335081 0.133314783672162 0.0772 0.507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A03 compound treatment 0.273 0.261 0.22 0.464 0.333 0.18 0.214 0.207086523335081 0.20286869252923 0.3523 0.9969 3076292 SMP2_000001 C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A04 compound treatment -1.04 -1.05 -0.9 -0.346 -0.477 -0.26 -0.55 -0.556913476664919 -0.545570552073588 -0.9864 -0.9096 170 SMP2_000002 CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A05 compound treatment 0.5 0.488 0.42 0.478 0.347 0.19 0.471 0.464086523335081 0.454634249941435 0.6142 0.9504 3076293 SMP2_000003 CN(C)CC/C=C/1\c2ccccc2CC(O)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A06 compound treatment 1.071 1.06 0.88 0.452 0.321 0.18 -0.357 -0.363913476664919 -0.356501475884656 0.4023 0.4182 2153 SMP2_000004 C[C@@H]1[C@@H](OC(=O)/C=C/C=C/c2ccccc2)[C@@]3(OC4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A07 compound treatment -0.034 -0.0459 -0.04 0.657 0.526 0.29 -0.926 -0.932913476664919 -0.913912379260315 -0.3824 -0.3984 3471112 SMP2_000005 CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A08 compound treatment 0.25 0.238 0.2 0.0 -0.131 -0.07 -0.69 -0.696913476664919 -0.682719104749496 -0.3183 -0.4446 2199 SMP2_000006 CC(C(C)c1ccc(O)cn1)C(N)C(=O)NC([C@H]2O[C@H]([C@@H](O)[C@H]2O)N3C=CC(=O)CC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A09 compound treatment 0.286 0.274 0.23 -0.714 -0.845 -0.47 0.5 0.493086523335081 0.48304359299573 0.1447 0.2033 698 SMP2_000007 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A10 compound treatment -0.6 -0.612 -0.52 -0.615 -0.746 -0.41 -0.5 -0.506913476664919 -0.496588926117906 -0.8267 -0.9951 3199281 SMP2_000008 CC(=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A11 compound treatment 0.432 0.42 0.36 -0.299 -0.43 -0.24 0.276 0.269086523335081 0.263605908714276 0.2225 0.4406 1001979 SMP2_000009 NCCC[C@H](N)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A12 compound treatment 0.425 0.413 0.35 0.841 0.71 0.39 -0.548 -0.554913476664919 -0.54361128703536 0.1167 0.154 3199282 SMP2_000010 C[C@@H]1[C@@H](OC(=O)C)[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@]4(O)[C@@H](C=C(C)C4=O)[C@]13O)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A13 compound treatment 0.083 0.0711 0.06 0.065 -0.0658 -0.04 0.35 0.343086523335081 0.336098715128685 0.2082 0.606 1497 SMP2_000011 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A14 compound treatment 0.433 0.421 0.36 0.344 0.213 0.12 0.5 0.493086523335081 0.48304359299573 0.5548 0.9037 1000212 SMP2_000012 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A15 compound treatment -1.061 -1.07 -0.92 -1.412 -1.54 -0.85 -1.2 -1.20691347666492 -1.18233168949745 -1.7045 -0.9897 3199283 SMP2_000013 COC1/C=C\OC2(C)Oc3c(C2=O)c4c(O)cc(NC(=O)\C(=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C)c(O)c4c(O)c3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A16 compound treatment -0.344 -0.356 -0.3 0.788 0.657 0.36 -0.917 -0.923913476664919 -0.905095686588292 -0.4886 -0.4782 2267 SMP2_000014 CO[C@H]1[C@H](O)C(O)[C@@H](OC1CO)n2c3c(Cl)cccc3c4c5C(=O)NC(=O)c5c6c7cccc(Cl)c7[nH]c6c24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A17 compound treatment -0.081 -0.0929 -0.08 -0.13 -0.261 -0.14 -0.28 -0.286913476664919 -0.281069771912906 -0.2913 -0.8945 706 SMP2_000015 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A18 compound treatment 0.0 -0.0119 -0.01 0.188 0.0572 0.03 0.346 0.339086523335081 0.33218018505223 0.2042 0.6116 1098997 SMP2_000016 CCC1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A19 compound treatment 0.313 0.301 0.26 -0.645 -0.776 -0.43 -1.038 -1.04491347666492 -1.02363122140104 -0.6899 -0.6055 1001956 SMP2_000017 CC(C)C1N(C)c2cccc3[nH]cc(CC(CO)NC1=O)c23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A20 compound treatment 0.688 0.676 0.58 0.552 0.421 0.23 0.0 -0.00691347666491874 -0.00677266656108768 0.4643 0.7449 1912779 SMP2_000018 CC(NC(=O)c1ccccc1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A21 compound treatment -0.476 -0.488 -0.42 -0.526 -0.657 -0.36 -0.437 -0.443913476664919 -0.434872077413747 -0.7015 -0.9972 230 SMP2_000019 CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A22 compound treatment 0.75 0.738 0.63 0.5 0.369 0.2 -0.154 -0.160913476664919 -0.157636074504588 0.3912 0.5738 464 SMP2_000020 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A23 compound treatment 0.704 0.692 0.59 -0.167 -0.298 -0.16 0.556 0.549086523335081 0.537903014066094 0.5572 0.6825 548 SMP2_000021 N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 A24 compound treatment -0.087 -0.0989 -0.08 0.386 0.255 0.14 -0.471 -0.477913476664919 -0.46817958306361 -0.2377 -0.479 3199284 SMP2_000022 C/C(=C/CNc1ncnc2[nH]cnc12)/CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B01 mock treatment 0.393 0.381 0.33 0.231 0.1 0.06 -0.13 -0.136913476664919 -0.13412489404586 0.1427 0.4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B02 mock treatment 0.606 0.594 0.51 0.542 0.411 0.23 -0.889 -0.895913476664919 -0.87766597605311 -0.0822 -0.0791 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B03 compound treatment -0.286 -0.298 -0.25 0.821 0.69 0.38 -0.226 -0.232913476664919 -0.228169615880769 -0.0586 -0.1143 1001866 SMP2_000023 NC(CCCNC(=N)N)C(=O)CC(Cc1ccccc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B04 compound treatment -1.844 -1.86 -1.59 -0.143 -0.274 -0.15 -0.933 -0.939913476664919 -0.92076980689411 -1.5352 -0.8339 3076299 SMP2_000024 C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3OC4C=C(C)CCC4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B05 compound treatment -0.774 -0.786 -0.67 -0.711 -0.842 -0.47 -1.0 -1.00691347666492 -0.986405185674724 -1.2261 -0.9571 3199377 SMP2_000025 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(=C/C[C@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)/C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H]5C[C@@H](C[C@H](C)O5)OC)/C)C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B06 compound treatment 0.214 0.202 0.17 0.629 0.498 0.28 0.038 0.0310865233350813 0.0304533691652305 0.2763 0.8463 3076300 SMP2_000026 CC1(C)C(O)C2(C)CCC1C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B07 compound treatment -0.2 -0.212 -0.18 -0.118 -0.249 -0.14 -0.333 -0.339913476664919 -0.332990295425929 -0.3762 -0.933 3199378 SMP2_000027 CC(CO)C1CC(O)C2(C)OC3CC4OC5CC6(C)OC7CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1)OC(=O)C=C%11C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B08 compound treatment 0.241 0.229 0.2 0.0 -0.131 -0.07 0.448 0.441086523335081 0.432102702001821 0.3209 0.6686 3076301 SMP2_000028 Cn1cc(C[C@@H](N)C(=O)O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B09 compound treatment -0.065 -0.0769 -0.07 -0.6 -0.731 -0.4 0.286 0.279086523335081 0.273402233905412 -0.1133 -0.2302 28 SMP2_000029 CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B10 compound treatment 0.396 0.384 0.33 -1.053 -1.18 -0.65 0.063 0.0560865233350813 0.0549441821430714 -0.1564 -0.213 3199379 SMP2_000030 CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B11 compound treatment 0.682 0.67 0.57 -0.469 -0.6 -0.33 0.154 0.147086523335081 0.144090741382412 0.2226 0.3286 2006 SMP2_000031 O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B12 compound treatment -0.569 -0.581 -0.5 -0.216 -0.347 -0.19 0.191 0.184086523335081 0.180337144589617 -0.2933 -0.5218 3076303 SMP2_000032 CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B13 compound treatment -0.241 -0.253 -0.22 -0.613 -0.744 -0.41 -0.609 -0.615913476664919 -0.603368870701292 -0.7105 -0.9331 3076304 SMP2_000033 CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2\C(=O)Nc3ccc(Cl)cc23)c1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B14 compound treatment -1.4 -1.41 -1.21 -0.095 -0.226 -0.12 -0.179 -0.185913476664919 -0.182126887482429 -0.8742 -0.7123 1000114 SMP2_000034 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B15 compound treatment 0.048 0.0361 0.03 0.263 0.132 0.07 0.793 0.786086523335081 0.770075921096026 0.5046 0.6518 277 SMP2_000035 OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B16 compound treatment -1.176 -1.19 -1.02 -0.657 -0.788 -0.44 0.0 -0.00691347666491874 -0.00677266656108768 -0.8417 -0.7616 3076306 SMP2_000036 CC(=O)c1ccc(cc1O)N2CCOCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B17 compound treatment 0.158 0.146 0.12 -0.565 -0.696 -0.38 0.0 -0.00691347666491874 -0.00677266656108768 -0.1538 -0.3803 2095622 SMP2_000037 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)c2ccccc2oc1=O)/C)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B18 compound treatment 0.296 0.284 0.24 0.314 0.183 0.1 0.154 0.147086523335081 0.144090741382412 0.2819 0.9395 1670 SMP2_000038 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B19 compound treatment -0.357 -0.369 -0.32 0.733 0.602 0.33 0.115 0.108086523335081 0.10588507313698 0.0712 0.1512 2090 SMP2_000039 CCOC(=O)C(C#N)C1C(=C(N)Oc2ccc(Br)cc12)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B20 compound treatment -0.4 -0.412 -0.35 -0.35 -0.481 -0.27 -0.389 -0.395913476664919 -0.387849716496292 -0.5807 -0.9885 1096696 SMP2_000040 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B21 compound treatment 0.222 0.21 0.18 0.259 0.128 0.07 -0.08 -0.0869134766649187 -0.0851432680901786 0.0955 0.4524 3199380 SMP2_000041 NC1=NC(=O)/C(=C\2/CCNC(=O)c3[nH]c(Br)cc23)/N1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B22 compound treatment -0.333 -0.345 -0.29 0.081 -0.0498 -0.03 0.074 0.0670865233350813 0.0657201398533214 -0.1482 -0.4885 2137 SMP2_000042 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B23 compound treatment 0.689 0.677 0.58 0.242 0.111 0.06 -0.16 -0.166913476664919 -0.163513869619269 0.2754 0.4553 3104545 SMP2_000043 CC1CC(C)/C=C(/C)\CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(CC(=O)O1)c4ccc(O)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 B24 compound treatment -1.197 -1.21 -1.03 -0.712 -0.843 -0.47 -0.861 -0.867913476664919 -0.850236265517928 -1.3566 -0.9573 907437 SMP2_000044 CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C01 mock treatment 0.038 0.0261 0.02 -0.379 -0.51 -0.28 0.107 0.100086523335081 0.0980480129840714 -0.0932 -0.3114 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C02 mock treatment -0.343 -0.355 -0.3 0.194 0.0632 0.03 -0.062 -0.0689134766649187 -0.0675098827461331 -0.194 -0.6202 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C03 compound treatment 0.028 0.0161 0.01 -0.54 -0.671 -0.37 0.185 0.178086523335081 0.174459349474935 -0.1053 -0.257 907417 SMP2_000045 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C04 compound treatment -1.333 -1.34 -1.15 -1.193 -1.32 -0.73 -0.581 -0.587913476664919 -0.57593916016611 -1.4188 -0.9589 180 SMP2_000046 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C05 compound treatment 0.067 0.0551 0.05 0.412 0.281 0.16 0.2 0.193086523335081 0.18915383726164 0.2261 0.9071 3199382 SMP2_000047 C[C@@H]1CCC2[C@H](C[C@]3(C)C(=CCC4[C@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C06 compound treatment -1.569 -1.58 -1.35 -0.4 -0.531 -0.29 -0.538 -0.544913476664919 -0.533814961844224 -1.258 -0.8485 3104900 SMP2_000048 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C07 compound treatment -0.581 -0.593 -0.51 -0.039 -0.17 -0.09 0.174 0.167086523335081 0.163683391764685 -0.2524 -0.4665 907313 SMP2_000049 Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C42OC(=O)c5ccccc54)c1I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C08 compound treatment -0.229 -0.241 -0.21 -0.121 -0.252 -0.14 -1.222 -1.22891347666492 -1.20388360491795 -0.8943 -0.7275 3076308 SMP2_000050 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C09 compound treatment -0.324 -0.336 -0.29 -0.481 -0.612 -0.34 0.029 0.0220865233350813 0.0216366764932078 -0.3485 -0.7847 1002910 SMP2_000051 OC(C(O)C(=O)O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C10 compound treatment -0.088 -0.0999 -0.09 0.255 0.124 0.07 0.355 0.348086523335081 0.340996877724253 0.1872 0.5227 453 SMP2_000052 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C11 compound treatment 0.476 0.464 0.4 0.222 0.0912 0.05 0.857 0.850086523335081 0.832772402319298 0.739 0.7999 3199383 SMP2_000053 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5C[C@@H](C14)c6ccc(=O)oc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C12 compound treatment -1.196 -1.21 -1.03 -0.892 -1.02 -0.57 -0.969 -0.975913476664919 -0.956036577582201 -1.4746 -0.9723 3199384 SMP2_000054 CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC[C@]2(C)OC(C)[C@@H](O[C@@]3(C)C[C@@](C)(O)[C@@H](O)C(C)O3)[C@H](C2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(=C/C1CO[C@@H]4OC(C)[C@@H](O)[C@H](OC)C4OC)\C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C13 compound treatment 0.469 0.457 0.39 -1.437 -1.57 -0.87 0.472 0.465086523335081 0.455613882460548 -0.0115 -0.0109 3076309 SMP2_000055 C[C@]12CC[C@H](C3CCC(C)(C)OC3)[C@@]2(C)[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]41C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C14 compound treatment -0.526 -0.538 -0.46 -0.619 -0.75 -0.41 -0.222 -0.228913476664919 -0.224251085804315 -0.6342 -0.9633 222 SMP2_000056 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C15 compound treatment -0.297 -0.309 -0.26 0.158 0.0272 0.02 0.214 0.207086523335081 0.20286869252923 -0.0267 -0.08 3076310 SMP2_000057 CC1(C)CC[C@H](F)[C@@]2(CO[C@@]3(O)[C@H](O)[C@H]12)[C@@H]4CC[C@@H]5[C@@H](O)[C@@]43C(=O)C5=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C16 compound treatment 0.545 0.533 0.46 -0.229 -0.36 -0.2 -0.051 -0.0579134766649187 -0.0567339250358831 0.1156 0.231 3199385 SMP2_000058 OC[C@@H]1C[C@H](N[C@@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C(O)[C@@H]1O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C17 compound treatment -0.154 -0.166 -0.14 1.127 0.996 0.52 0.6 0.593086523335081 0.581006844907094 0.5532 0.6986 1448 SMP2_000059 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C18 compound treatment -0.176 -0.188 -0.16 -0.167 -0.298 -0.16 -0.437 -0.443913476664919 -0.434872077413747 -0.4388 -0.8921 31 SMP2_000060 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C19 compound treatment -0.529 -0.541 -0.46 -0.6 -0.731 -0.4 -0.743 -0.749913476664919 -0.734639628262519 -0.9243 -0.9654 95 SMP2_000061 CCCCCC(O)/C=C/C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C20 compound treatment -0.212 -0.224 -0.19 0.132 0.00119 0.0 -0.655 -0.661913476664919 -0.648431966580519 -0.4845 -0.7166 2065223 SMP2_000062 CN(C)c1ccc(cc1)C(O)(c2ccccc2)c3ccc(cc3)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C21 compound treatment -1.077 -1.09 -0.93 -0.638 -0.769 -0.42 -0.917 -0.923913476664919 -0.905095686588292 -1.3054 -0.9555 3199386 SMP2_000063 CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C\C=C/[C@H](O)[C@@H](OC(=O)N)/C(=C\[C@H](C)[C@H]1O)/C)/C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C22 compound treatment -1.0 -1.01 -0.87 0.236 0.105 0.06 -0.514 -0.520913476664919 -0.510303781385497 -0.7606 -0.7559 2041 SMP2_000064 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C23 compound treatment -0.122 -0.134 -0.11 -0.391 -0.522 -0.29 -0.471 -0.477913476664919 -0.46817958306361 -0.5029 -0.8954 3076311 SMP2_000065 COc1cc2ccnc3cc[nH]c(c1OC)c23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 C24 compound treatment -1.395 -1.41 -1.2 -0.298 -0.429 -0.24 -0.182 -0.188913476664919 -0.185065785039769 -0.9382 -0.7566 907566 SMP2_000066 C/C(=C\CNc1ncnc2n(cnc12)C3OC(CO)[C@@H](O)[C@H]3O)/CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D01 mock treatment -0.677 -0.689 -0.59 -0.081 -0.212 -0.12 -0.682 -0.688913476664919 -0.674882044596587 -0.7973 -0.8826 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D02 mock treatment -0.129 -0.141 -0.12 0.139 0.00819 0.0 0.176 0.169086523335081 0.165642656802912 0.0287 0.1401 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D03 compound treatment -1.212 -1.22 -1.05 0.737 0.606 0.33 -1.0 -1.00691347666492 -0.986405185674724 -0.9803 -0.6639 3199387 SMP2_000067 CCC1/C=C(/C)\CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)C(O)CC1=O)/C(=C/C4CCC(O)C(C4)OC)/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D04 compound treatment -0.333 -0.345 -0.29 0.564 0.433 0.24 -0.931 -0.937913476664919 -0.918810541855883 -0.5625 -0.5658 907555 SMP2_000068 CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C43CO4)[C@@]2(CO)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D05 compound treatment -0.162 -0.174 -0.15 -1.861 -1.99 -1.1 -0.548 -0.554913476664919 -0.54361128703536 -1.0352 -0.8371 1962 SMP2_000069 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1C(=O)O)n2ccc(N)nc2=O)C(=N)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D06 compound treatment -0.167 -0.179 -0.15 0.108 -0.0228 -0.01 0.464 0.457086523335081 0.447776822307639 0.1629 0.3442 852250 SMP2_000070 C1CCC(NC1)c2cccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D07 compound treatment -0.129 -0.141 -0.12 0.575 0.444 0.25 0.1 0.0930865233350813 0.0911905853502759 0.1248 0.4331 3076314 SMP2_000071 O[C@@H]1C=CC(Br)[C@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D08 compound treatment 0.543 0.531 0.45 0.4 0.269 0.15 0.367 0.360086523335081 0.352752467953617 0.5518 0.9289 3076315 SMP2_000072 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(I)c(O)nc2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D09 compound treatment 1.233 1.22 0.94 -0.324 -0.455 -0.25 0.406 0.399086523335081 0.390958136199049 0.6231 0.5944 3199389 SMP2_000073 CCCCCCCc1c(C)c(O)cc2c3ccccc3[nH]c12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D10 compound treatment -0.129 -0.141 -0.12 -0.932 -1.06 -0.59 1.645 1.63808652333508 1.22846182360087 0.3006 0.2199 3199390 SMP2_000074 COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D11 compound treatment -0.784 -0.796 -0.68 0.511 0.38 0.21 0.41 0.403086523335081 0.394876666275503 -0.0436 -0.0536 832324 SMP2_000075 COc1cc(OC)c2c(=O)c(C)c(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)/C=C/C=C/C(=C/C)/C)oc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D12 compound treatment 0.396 0.384 0.33 -0.122 -0.253 -0.14 -0.099 -0.105913476664919 -0.103756285953338 0.0491 0.132 2085117 SMP2_000076 COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D13 compound treatment -1.033 -1.04 -0.89 0.286 0.155 0.09 0.2 0.193086523335081 0.18915383726164 -0.3571 -0.3893 251 SMP2_000077 Nc1ncnc2n(cnc12)C3(CO)OC(=C)C(O)C3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D14 compound treatment -1.727 -1.74 -1.49 0.188 0.0572 0.03 -0.324 -0.330913476664919 -0.324173602753906 -1.0274 -0.675 2007 SMP2_000078 CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](CC1(C)C)Oc3ccc4CC(NC(=O)c5[nH]cc(CC(=O)Nc6cc7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9ccc(C)[nH]9)[C@H]8O)c(C)c7oc6=O)c5C)C(=O)Oc4c3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D15 compound treatment -1.375 -1.39 -1.19 -0.861 -0.992 -0.55 -0.667 -0.673913476664919 -0.660187556809883 -1.3823 -0.9443 751 SMP2_000079 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D16 compound treatment -0.375 -0.387 -0.33 0.03 -0.101 -0.06 -0.5 -0.506913476664919 -0.496588926117906 -0.5099 -0.8508 3076316 SMP2_000080 Oc1cc(ccc1C(=O)c2ccccc2)N3CCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D17 compound treatment -0.75 -0.762 -0.65 -1.395 -1.53 -0.84 -1.531 -1.53791347666492 -1.50659005332406 -1.7328 -0.939 3076317 SMP2_000081 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H](C[C@H](C[C@@H](C)C\C(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D18 compound treatment 0.103 0.0911 0.08 0.0 -0.131 -0.07 0.811 0.804086523335081 0.787709306440071 0.458 0.5763 1392 SMP2_000082 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D19 compound treatment 0.114 0.102 0.09 0.348 0.217 0.12 0.206 0.199086523335081 0.195031632376321 0.2323 0.9479 610 SMP2_000083 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D20 compound treatment -1.345 -1.36 -1.16 0.0 -0.131 -0.07 0.161 0.154086523335081 0.150948169016208 -0.6244 -0.5327 3076318 SMP2_000084 Oc1nccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D21 compound treatment -1.5 -1.51 -1.29 -1.333 -1.46 -0.81 -1.552 -1.55891347666492 -1.52716233622545 -2.0951 -0.9708 616 SMP2_000085 COc1cc(O)c2c(=O)c(OC)c3CC(C)C(C(=O)C)c4c(OC)c(=O)c5c(O)cc(OC)c6c1c2c3c4c56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D22 compound treatment -0.684 -0.696 -0.6 -0.63 -0.761 -0.42 -0.556 -0.562913476664919 -0.551448347188269 -0.9047 -0.9901 1096695 SMP2_000086 Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D23 compound treatment -1.056 -1.07 -0.91 -1.14 -1.27 -0.7 -1.054 -1.06091347666492 -1.03930534170686 -1.5327 -0.9879 3176136 SMP2_000087 C[C@@H]1C2NCC(C)C[C@H]2O[C@@]31CCC4C5CC=C6CC(O)CCC6(C)C5C(=O)C4=C3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 D24 compound treatment 2.036 2.02 1.16 -0.345 -0.476 -0.26 3.239 3.23208652333508 1.54819491869716 1.4129 0.7233 3076319 SMP2_000088 Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E01 mock treatment 0.586 0.574 0.49 -0.357 -0.488 -0.27 -0.789 -0.795913476664919 -0.779702724141746 -0.3224 -0.3358 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E02 mock treatment 0.208 0.196 0.17 0.467 0.336 0.19 -0.227 -0.233913476664919 -0.229149248399883 0.0718 0.2116 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E03 compound treatment 0.265 0.253 0.22 -1.571 -1.7 -0.94 0.269 0.262086523335081 0.25674848108048 -0.2698 -0.2702 445 SMP2_000089 NC(=O)c1cccc(N)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E04 compound treatment -0.25 -0.262 -0.22 -1.062 -1.19 -0.66 -0.16 -0.166913476664919 -0.163513869619269 -0.6043 -0.845 1057045 SMP2_000090 COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E05 compound treatment -0.556 -0.568 -0.49 -0.875 -1.01 -0.56 -1.062 -1.06891347666492 -1.04714240185977 -1.2058 -0.9412 1949 SMP2_000091 NOC(=O)C1=CC(=C(c2ccc(O)c(c2)C(=O)ON)c3ccc(O)c(c3)C(=O)ON)C=CC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E06 compound treatment 0.724 0.712 0.61 0.243 0.112 0.06 0.593 0.586086523335081 0.574149417273298 0.7188 0.8566 2180 SMP2_000092 COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c4ncn(C(C)C)c4n2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E07 compound treatment -0.774 -0.786 -0.67 -1.114 -1.24 -0.69 -1.045 -1.05191347666492 -1.03048864903484 -1.3801 -0.9791 1020463 SMP2_000093 Oc1cc2ccc(=O)oc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E08 compound treatment 0.364 0.352 0.3 0.156 0.0252 0.01 0.069 0.0620865233350813 0.0608219772577532 0.217 0.7057 3076699 SMP2_000094 CN1CCC[C@H]1CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E09 compound treatment 0.432 0.42 0.36 1.531 1.4 0.62 0.906 0.899086523335081 0.880774395755867 1.0726 0.9457 1694 SMP2_000095 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E10 compound treatment 0.094 0.0821 0.07 -0.167 -0.298 -0.16 0.0 -0.00691347666491874 -0.00677266656108768 -0.0584 -0.326 2345 SMP2_000096 Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E11 compound treatment -0.837 -0.849 -0.73 -1.667 -1.8 -0.99 -0.606 -0.612913476664919 -0.600429973143951 -1.3393 -0.9783 3199487 SMP2_000097 C[C@@H]1CC[C@@]2(C[C@H](C)C3C(=CCC4[C@@]3(C)C[C@@H](O)C5[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]45C)C2[C@H]1C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E12 compound treatment -1.179 -1.19 -1.02 0.395 0.264 0.15 0.231 0.224086523335081 0.219522445354162 -0.3769 -0.3583 2240 SMP2_000098 CC(C)C[C@H](NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E13 compound treatment -0.63 -0.642 -0.55 -0.552 -0.683 -0.38 0.143 0.136086523335081 0.133314783672162 -0.4578 -0.6739 1000145 SMP2_000099 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E14 compound treatment 0.0 -0.0119 -0.01 -0.545 -0.676 -0.37 0.0 -0.00691347666491874 -0.00677266656108768 -0.2254 -0.6032 267 SMP2_000100 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E15 compound treatment -0.357 -0.369 -0.32 -0.345 -0.476 -0.26 -0.958 -0.964913476664919 -0.945260619871951 -0.8797 -0.8535 1114632 SMP2_000101 CC1OC(OCC2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E16 compound treatment -0.003 -0.0149 -0.01 0.459 0.328 0.18 1.15 1.14308652333508 1.04479430428187 0.7006 0.6606 1000121 SMP2_000102 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E17 compound treatment -1.129 -1.14 -0.98 -1.061 -1.19 -0.66 -1.12 -1.12691347666492 -1.10396108796836 -1.5809 -0.9796 1599897 SMP2_000103 O=c1n2CCc3c([nH]c4ccccc34)-c2nc5ccccc15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E18 compound treatment -0.25 -0.262 -0.22 0.194 0.0632 0.03 -0.12 -0.126913476664919 -0.124328568854724 -0.1809 -0.6998 2354 SMP2_000104 COc1ccc2C3C4[C@H](CC(C)(C)OO[C@H](C=C(C)C)N4c2c1)N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E19 compound treatment 0.172 0.16 0.14 0.657 0.526 0.29 -0.115 -0.121913476664919 -0.119430406259156 0.178 0.5191 1001870 SMP2_000105 C/C(=C/C(=O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E20 compound treatment 0.179 0.167 0.14 -0.207 -0.338 -0.19 -0.414 -0.420913476664919 -0.412340529474133 -0.2633 -0.5548 296 SMP2_000106 Nc1ncnc2N(=CNc21)C3CCCO3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E21 compound treatment -0.565 -0.577 -0.49 -1.182 -1.31 -0.73 -0.708 -0.714913476664919 -0.700352490093542 -1.108 -0.987 600 SMP2_000107 COC(=O)/C=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E22 compound treatment -1.867 -1.88 -1.61 -0.444 -0.575 -0.32 -1.696 -1.70291347666492 -1.66822941897781 -2.0741 -0.8872 2327 SMP2_000108 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C(NCC(=O)c4csc(n4)C(NC(=O)c5csc(n5)/C(=C\C)/NC(=O)C(NC(=O)c6csc(n6)C7(CCC(=NC7)c8nc(cs8)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=C)C(C)NC(=O)C(=C)NCC(C)NC1=O)C(C)O)C(C)(O)C(C)O)c9nccs9)C(C)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E23 compound treatment -0.22 -0.232 -0.2 0.667 0.536 0.3 0.192 0.185086523335081 0.18131677710873 0.1613 0.4032 3076759 SMP2_000109 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 E24 compound treatment -1.553 -1.56 -1.34 -0.591 -0.722 -0.4 -1.217 -1.22391347666492 -1.19898544232238 -1.6951 -0.921 3199491 SMP2_000110 C/C=C/C1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F01 mock treatment 0.0 -0.0119 -0.01 -0.214 -0.345 -0.19 0.136 0.129086523335081 0.126457356038367 -0.0429 -0.1873 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F02 mock treatment -0.933 -0.945 -0.81 -0.182 -0.313 -0.17 0.042 0.0350865233350813 0.034371899241685 -0.5464 -0.6608 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F03 compound treatment -0.769 -0.781 -0.67 -0.407 -0.538 -0.3 -0.185 -0.191913476664919 -0.18800468259711 -0.6656 -0.882 907179 SMP2_000111 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F04 compound treatment -0.827 -0.839 -0.72 -0.947 -1.08 -0.6 -0.667 -0.673913476664919 -0.660187556809883 -1.1392 -0.9972 3076760 SMP2_000112 COc1cc(O)c2c3oc4cc(O)c(O)cc4c3c(=O)oc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F05 compound treatment 0.0 -0.0119 -0.01 0.414 0.283 0.16 -0.148 -0.154913476664919 -0.151758279389906 -0.0031 -0.0143 328 SMP2_000113 C/C=C(/C)\C=C\1/CN=C2N(CCC2(O)C1=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F06 compound treatment -0.423 -0.435 -0.37 -1.75 -1.88 -1.04 -0.077 -0.0839134766649187 -0.0822043705328377 -0.8622 -0.7789 3076761 SMP2_000114 CNCC/C=C/1\c2ccccc2CC(O)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F07 compound treatment 0.103 0.0911 0.08 0.265 0.134 0.07 0.148 0.141086523335081 0.13821294626773 0.1676 0.957 3199493 SMP2_000115 CCC/C=C/C=C/C(=O)O[C@H]1\C(=C\C(=O)OC)\C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@H]3C[C@H](OC(=O)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F08 compound treatment 1.219 1.21 0.93 0.103 -0.0278 -0.02 3.054 3.04708652333508 1.52273316886627 1.4097 0.7891 1046629 SMP2_000116 Nc1cc2c3ccccc3ccc2c4ccccc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F09 compound treatment 0.0 -0.0119 -0.01 0.379 0.248 0.14 -0.207 -0.213913476664919 -0.20955659801761 -0.0477 -0.1901 1037664 SMP2_000117 CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F10 compound treatment 0.714 0.702 0.6 0.395 0.264 0.15 0.387 0.380086523335081 0.372345118335889 0.6459 0.8953 1943 SMP2_000118 CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@@]4(C)O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F11 compound treatment -1.618 -1.63 -1.39 -1.0 -1.13 -0.62 -0.037 -0.0439134766649187 -0.0430190697682922 -1.1903 -0.779 3199494 SMP2_000119 CC[C@@H]1C[C@@]1(NC(=O)C2=C[C@H](CC)C[C@H]3[C@@H]2CCC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F12 compound treatment -0.725 -0.737 -0.63 -0.804 -0.935 -0.52 -0.333 -0.339913476664919 -0.332990295425929 -0.8543 -0.9706 1320 SMP2_000120 C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F13 compound treatment -0.667 -0.679 -0.58 -0.412 -0.543 -0.3 0.478 0.471086523335081 0.46149167757523 -0.2419 -0.3024 745 SMP2_000121 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F14 compound treatment 0.6 0.588 0.5 0.739 0.608 0.34 1.29 1.28308652333508 1.10407861024201 1.1218 0.8911 2008 SMP2_000122 CC1=C(SCCO)C(=O)c2ccccc2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F15 compound treatment 0.75 0.738 0.63 -0.2 -0.331 -0.18 -0.033 -0.0399134766649187 -0.0391005396918377 0.2363 0.3589 3199495 SMP2_000123 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F16 compound treatment -1.515 -1.53 -1.31 -0.912 -1.04 -0.58 -1.167 -1.17391347666492 -1.1500038163667 -1.7505 -0.9551 3076763 SMP2_000124 Oc1ccc2c(Oc3cc(O)ccc3C42OC(=O)c5ccc(Nc6nc(Cl)nc(Cl)n6)cc54)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F17 compound treatment -1.0 -1.01 -0.87 0.361 0.23 0.13 0.593 0.586086523335081 0.574149417273298 -0.0946 -0.0904 1433 SMP2_000125 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F18 compound treatment 0.31 0.298 0.25 -1.0 -1.13 -0.62 0.1 0.0930865233350813 0.0911905853502759 -0.161 -0.2364 1100216 SMP2_000126 CC(=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F19 compound treatment -1.385 -1.4 -1.19 0.034 -0.0968 -0.05 -0.914 -0.920913476664919 -0.902156789030951 -1.2414 -0.8288 3000453 SMP2_000127 C[C@@H]1CC2OC(=O)C(=C)C2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F20 compound treatment -0.731 -0.743 -0.64 0.458 0.327 0.18 1.115 1.10808652333508 1.02885073278329 0.3317 0.2713 3060680 SMP2_000128 Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F21 compound treatment -1.286 -1.3 -1.11 -1.154 -1.28 -0.71 -0.538 -0.544913476664919 -0.533814961844224 -1.3589 -0.9559 1907753 SMP2_000129 CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4CCC(=O)C5=C(O)[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)NC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F22 compound treatment -0.298 -0.31 -0.26 -0.537 -0.668 -0.37 -0.207 -0.213913476664919 -0.20955659801761 -0.487 -0.9735 1001972 SMP2_000130 CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]3O[C@@H]3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F23 compound treatment -0.42 -0.432 -0.37 -0.429 -0.56 -0.31 -0.897 -0.903913476664919 -0.885503036206019 -0.9031 -0.8958 3076765 SMP2_000131 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 F24 compound treatment -0.143 -0.155 -0.13 -0.429 -0.56 -0.31 -0.25 -0.256913476664919 -0.251680796339497 -0.4004 -0.9528 288 SMP2_000132 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G01 mock treatment -0.533 -0.545 -0.47 -0.567 -0.698 -0.39 -0.094 -0.100913476664919 -0.0988581233577695 -0.5487 -0.8954 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G02 mock treatment -0.977 -0.989 -0.85 -0.087 -0.218 -0.12 -0.324 -0.330913476664919 -0.324173602753906 -0.7448 -0.8153 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G03 compound treatment -1.211 -1.22 -1.05 -0.351 -0.482 -0.27 0.074 0.0670865233350813 0.0657201398533214 -0.7195 -0.6656 2407 SMP2_000133 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G04 compound treatment -0.771 -0.783 -0.67 2.973 2.84 0.82 -0.472 -0.478913476664919 -0.469159215582724 -0.1858 -0.1608 907364 SMP2_000134 CCC(C(=O)NC/C=C\C=C(\C)/C(OC)C(C)C1OC(\C=C/C=C\C=C(\C)/C(=O)c2c(O)cc[nH]c2=O)C(O)C1O)C3(O)OC(\C=C/C=C\C)C(C)(C)C(O)C3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G05 compound treatment -0.579 -0.591 -0.51 -0.579 -0.71 -0.39 -0.5 -0.506913476664919 -0.496588926117906 -0.8049 -0.994 1978 SMP2_000135 OC(=O)/C=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G06 compound treatment 0.492 0.48 0.41 2.66 2.53 0.79 0.646 0.639086523335081 0.626069940786321 1.0521 0.9694 3076766 SMP2_000136 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G07 compound treatment -1.05 -1.06 -0.91 0.708 0.577 0.32 -0.875 -0.881913476664919 -0.863951120785519 -0.8389 -0.6486 1117 SMP2_000137 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G08 compound treatment 0.559 0.547 0.47 1.286 1.16 0.56 0.222 0.215086523335081 0.21070575268214 0.7161 0.9412 313 SMP2_000138 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G09 compound treatment -0.839 -0.851 -0.73 -0.054 -0.185 -0.1 0.6 0.593086523335081 0.581006844907094 -0.1436 -0.1533 3076819 SMP2_000139 COCC(=O)c1ncn-2c1[C@@H]3CCNC3C(=O)c4cc(OC)ccc42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G10 compound treatment -0.793 -0.805 -0.69 -0.892 -1.02 -0.57 0.406 0.399086523335081 0.390958136199049 -0.498 -0.512 3199591 SMP2_000140 CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G11 compound treatment -0.971 -0.983 -0.84 0.146 0.0152 0.01 -0.897 -0.903913476664919 -0.885503036206019 -0.9916 -0.8122 939 SMP2_000141 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G12 compound treatment 0.294 0.282 0.24 0.095 -0.0358 -0.02 -0.773 -0.779913476664919 -0.764028603835928 -0.3133 -0.3909 3076821 SMP2_000142 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G13 compound treatment -0.621 -0.633 -0.54 0.774 0.643 0.36 0.581 0.574086523335081 0.562393827043935 0.2175 0.2536 1012954 SMP2_000143 OC(Cc1ccncc1)C(Cl)(Cl)Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G14 compound treatment -1.906 -1.92 -1.64 0.692 0.561 0.31 0.071 0.0640865233350812 0.0627812422959805 -0.7315 -0.438 4637 SMP2_000144 C[C@@H]1C[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G15 compound treatment -0.722 -0.734 -0.63 -0.25 -0.381 -0.21 0.194 0.187086523335081 0.183276042146958 -0.378 -0.5504 942 SMP2_000145 OC(=O)c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G16 compound treatment -0.972 -0.984 -0.84 -1.135 -1.27 -0.7 -1.03 -1.03691347666492 -1.01579416124813 -1.4761 -0.9887 3199592 SMP2_000146 CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1\C=C\C(=C\C(=O)O)\C)OC(=O)CCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G17 compound treatment 1.061 1.05 0.87 -1.225 -1.36 -0.75 -0.28 -0.286913476664919 -0.281069771912906 -0.0916 -0.0775 1011013 SMP2_000147 Nc1ccc2nc3ccc(N)cc3[s+]c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G18 compound treatment -0.096 -0.108 -0.09 -0.5 -0.631 -0.35 0.323 0.316086523335081 0.309648637112617 -0.0757 -0.1594 3076824 SMP2_000148 NC(=O)OCC1N=C(N)N2CCC(O)(O)C32NC(=NC13)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G19 compound treatment -0.868 -0.88 -0.75 1.983 1.85 0.7 -0.378 -0.384913476664919 -0.377073758786042 -0.2486 -0.2273 3199593 SMP2_000149 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G20 compound treatment -1.32 -1.33 -1.14 -0.077 -0.208 -0.11 -1.607 -1.61391347666492 -1.5810421247767 -1.6366 -0.8385 3185114 SMP2_000150 CC[C@]1(C=CCN2CC[C@]3([C@H]4N(C)c5cc(OC)ccc53)[C@@H]21)[C@@H](OC(=O)C)[C@]4(O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G21 compound treatment -0.032 -0.0439 -0.04 0.028 -0.103 -0.06 0.029 0.0220865233350813 0.0216366764932078 -0.042 -0.5875 3199594 SMP2_000151 C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G22 compound treatment 0.0 -0.0119 -0.01 -0.25 -0.381 -0.21 -0.1 -0.106913476664919 -0.104735918472451 -0.1878 -0.7983 3076825 SMP2_000152 NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G23 compound treatment -0.585 -0.597 -0.51 0.15 0.0192 0.01 -1.226 -1.23291347666492 -1.20780213499441 -0.9859 -0.7519 1095351 SMP2_000153 COC1=C(Br)C(O)C(O)(CC#N)C=C1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 G24 compound treatment 0.525 0.513 0.44 2.639 2.51 0.78 -0.1 -0.106913476664919 -0.104735918472451 0.6452 0.7137 3 SMP2_000154 Oc1ccc(/C=C(\C#N)/C(=O)NCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H01 mock treatment 0.067 0.0551 0.05 0.455 0.324 0.18 0.235 0.228086523335081 0.223440975430617 0.2597 0.8946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H02 mock treatment 0.933 0.921 0.79 0.242 0.111 0.06 0.212 0.205086523335081 0.200909427491003 0.6062 0.7437 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H03 compound treatment -1.4 -1.41 -1.21 -0.39 -0.521 -0.29 0.241 0.234086523335081 0.229318770545299 -0.7308 -0.579 3199595 SMP2_000155 CCC(C)C(NC(=O)C1CC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(CC(=O)N)C(=O)N1)C(=O)NC(Cc5ccccc5)C(=O)NCC(=O)NC(Cc6c[nH]cn6)C(=O)NC(Cc7ccc(O)cc7)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc8ccccc8)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H04 compound treatment 2.333 2.32 1.22 2.929 2.8 0.81 2.379 2.37208652333508 1.40922707695654 1.9868 0.9773 1303231 SMP2_000156 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H05 compound treatment 0.509 0.497 0.43 0.83 0.699 0.39 1.083 1.07608652333508 1.01384304321098 1.0539 0.9044 3076826 SMP2_000157 Nc1ccccc1NC(=O)CCCCCCC(=O)Nc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H06 compound treatment 0.704 0.692 0.59 0.632 0.501 0.28 -0.037 -0.0439134766649187 -0.0430190697682922 0.4768 0.7281 3076827 SMP2_000158 OC[C@H]1CC2CCN1CC2C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H07 compound treatment 0.1 0.0881 0.08 -0.976 -1.11 -0.61 0.184 0.177086523335081 0.173479716955821 -0.2095 -0.3272 3199596 SMP2_000159 OC(=O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(c3)C(=O)O)c(Br)c2)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H08 compound treatment -1.042 -1.05 -0.9 0.077 -0.0538 -0.03 -1.0 -1.00691347666492 -0.986405185674724 -1.1069 -0.8283 1088673 SMP2_000160 CC(C)C1NC(=O)C(NC(=O)c2cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H09 compound treatment 0.633 0.621 0.53 0.361 0.23 0.13 0.553 0.546086523335081 0.534964116508753 0.6889 0.9012 3069011 SMP2_000161 NCCC(=O)NCCc1c[nH]cn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H10 compound treatment 0.744 0.732 0.63 -0.171 -0.302 -0.17 0.147 0.140086523335081 0.137233313748617 0.3444 0.52 1025 SMP2_000162 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(C[C@@H]5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H11 compound treatment -1.343 -1.35 -1.16 0.135 0.00419 0.0 0.029 0.0220865233350813 0.0216366764932078 -0.655 -0.5653 1018447 SMP2_000163 Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H12 compound treatment 1.078 1.07 0.88 -0.37 -0.501 -0.28 0.457 0.450086523335081 0.440919394673844 0.6021 0.5895 1000068 SMP2_000164 CC1=C(N2[C@H](SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H13 compound treatment -1.556 -1.57 -1.34 -0.914 -1.04 -0.58 -0.514 -0.520913476664919 -0.510303781385497 -1.402 -0.9067 526 SMP2_000165 C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]2O[C@H]2[C@H](O)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H14 compound treatment -1.593 -1.6 -1.37 -1.171 -1.3 -0.72 -0.152 -0.158913476664919 -0.15567680946636 -1.2975 -0.8332 460 SMP2_000166 CCC1NC(=O)C([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H15 compound treatment 0.364 0.352 0.3 -0.971 -1.1 -0.61 0.382 0.375086523335081 0.367446955740321 0.0344 0.0446 907301 SMP2_000167 CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H16 compound treatment 0.333 0.321 0.27 -0.579 -0.71 -0.39 -0.237 -0.243913476664919 -0.238945573591019 -0.2059 -0.3848 3076266 SMP2_000168 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H17 compound treatment -0.061 -0.0729 -0.06 -0.75 -0.881 -0.49 0.161 0.154086523335081 0.150948169016208 -0.2299 -0.4477 1001938 SMP2_000169 COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](OC3OC(COC(C)(C)C=C)[C@H](O)C(OC(=O)C)[C@@H]3O)C4=C(CC(O)[C@]4(C)C=C12)C(C)COC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H18 compound treatment -1.043 -1.05 -0.9 -1.511 -1.64 -0.91 -1.568 -1.57491347666492 -1.54283645653127 -1.9354 -0.9656 829 SMP2_000170 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H19 compound treatment -0.156 -0.168 -0.14 -0.158 -0.289 -0.16 0.4 0.393086523335081 0.385080341084367 0.0473 0.1073 2334 SMP2_000171 C/C(=C\1/C(=O)NC(Cc2ccccc2)C1=O)/Nc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H20 compound treatment -0.32 -0.332 -0.28 0.111 -0.0198 -0.01 -0.571 -0.577913476664919 -0.566142834974974 -0.497 -0.7847 2109 SMP2_000172 OCc1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H21 compound treatment 0.48 0.468 0.4 -0.895 -1.03 -0.57 -1.033 -1.03991347666492 -1.01873305880547 -0.6844 -0.5552 2106 SMP2_000173 COC1=CC(=O)C(=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)C1=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H22 compound treatment 0.529 0.517 0.44 0.0 -0.131 -0.07 -0.31 -0.316913476664919 -0.310458747486315 0.0343 0.063 1260 SMP2_000174 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H23 compound treatment -0.881 -0.893 -0.76 -0.143 -0.274 -0.15 -0.19 -0.196913476664919 -0.192902845192679 -0.6395 -0.7975 3076270 SMP2_000175 C[C@]12C=Cc3occc3C2CC[C@]4(C[C@H]5CCC41)C[C@]5(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 H24 compound treatment 1.737 1.73 1.09 0.321 0.19 0.11 1.917 1.91008652333508 1.30498622872019 1.4452 0.8474 3199601 SMP2_000176 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I01 mock treatment -0.1 -0.112 -0.1 0.211 0.0802 0.04 0.286 0.279086523335081 0.273402233905412 0.1282 0.4375 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I02 mock treatment -0.857 -0.869 -0.74 -0.273 -0.404 -0.22 -0.583 -0.589913476664919 -0.577898425204337 -0.8914 -0.9215 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I03 compound treatment -1.444 -1.46 -1.24 -0.667 -0.798 -0.44 -0.609 -0.615913476664919 -0.603368870701292 -1.3216 -0.9102 3076271 SMP2_000177 OC(=O)/C=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I04 compound treatment -0.3 -0.312 -0.27 -0.2 -0.331 -0.18 -0.111 -0.117913476664919 -0.115511876182701 -0.3262 -0.9501 3199602 SMP2_000178 C/C(=C\CCC1=CC(=O)OC1O)/CC/C=C(\C)/CCC2=C(C)CCCC2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I05 compound treatment -0.464 -0.476 -0.41 -1.111 -1.24 -0.69 -0.522 -0.528913476664919 -0.518140841538406 -0.9303 -0.9779 1135 SMP2_000179 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I06 compound treatment -0.231 -0.243 -0.21 0.103 -0.0278 -0.02 0.333 0.326086523335081 0.319444962303753 0.0557 0.146 252 SMP2_000180 CCCCCCOC(=O)[C@]1(O)C[C@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I07 compound treatment -0.824 -0.836 -0.71 -0.286 -0.417 -0.23 -0.414 -0.420913476664919 -0.412340529474133 -0.7837 -0.9148 3076272 SMP2_000181 COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]3[C@@H]1CC=C3CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I08 compound treatment -1.172 -1.18 -1.01 0.222 0.0912 0.05 0.2 0.193086523335081 0.18915383726164 -0.4462 -0.4327 3199603 SMP2_000182 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I09 compound treatment 0.837 0.825 0.71 1.0 0.869 0.48 -0.481 -0.487913476664919 -0.477975908254747 0.4087 0.4178 2129 SMP2_000183 OCC(O)C1OC(=O)C(=C1O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I10 compound treatment 0.194 0.182 0.16 0.216 0.0852 0.05 -0.24 -0.246913476664919 -0.24188447114836 -0.0226 -0.0774 3199692 SMP2_000184 CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(=C[C@H]2[C@@H]4C(C)(C)[C@@]41OC(=O)CCCCCCCC)COC(=O)Cc5ccc(O)c(OC)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I11 compound treatment -1.382 -1.39 -1.19 -1.545 -1.68 -0.93 -0.917 -0.923913476664919 -0.905095686588292 -1.7454 -0.9917 1865 SMP2_000185 Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I12 mock treatment 0.34 0.328 0.28 0.543 0.412 0.23 0.64 0.633086523335081 0.620192145671639 0.6516 0.9077 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I13 compound treatment 0.033 0.0211 0.02 -1.385 -1.52 -0.84 0.05 0.0430865233350813 0.0422089593945941 -0.4488 -0.535 3472730 SMP2_000186 CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I14 compound treatment -0.107 -0.119 -0.1 -0.516 -0.647 -0.36 0.24 0.233086523335081 0.228339138026185 -0.1332 -0.3054 3076274 SMP2_000187 Oc1ccc(cc1)C2COc3cc(O)ccc3C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I15 compound treatment -0.8 -0.812 -0.69 -1.517 -1.65 -0.91 -1.045 -1.05191347666492 -1.03048864903484 -1.5215 -0.9877 2288 SMP2_000188 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I16 compound treatment -0.138 -0.15 -0.13 2.938 2.81 0.81 1.5 1.49308652333508 1.1815459683883 1.0778 0.7484 3199693 SMP2_000189 COC(C(C)C1CC(O)C2(C)OC2/C=C\C(C)C3CC(CC(=O)O3)CC4OC4C(=O)O1)C(=CC=CC(=Cc5coc(C)n5)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I17 compound treatment -1.12 -1.13 -0.97 -0.75 -0.881 -0.49 -0.048 -0.0549134766649187 -0.0537950274785422 -0.8709 -0.8029 1025605 SMP2_000190 OCCN(CCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I18 compound treatment -0.069 -0.0809 -0.07 -0.312 -0.443 -0.24 0.556 0.549086523335081 0.537903014066094 0.1293 0.2174 3060146 SMP2_000191 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(F)cc3)c4ccncc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I19 compound treatment -0.676 -0.688 -0.59 -0.105 -0.236 -0.13 -0.12 -0.126913476664919 -0.124328568854724 -0.4866 -0.7911 1874 SMP2_000192 Oc1cccc2c(O)nccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I20 compound treatment 0.132 0.12 0.1 -0.511 -0.642 -0.35 -0.212 -0.218913476664919 -0.214454760613179 -0.2693 -0.6306 1080610 SMP2_000193 COc1ccc(O)c2c(=O)c3c(OC)cc4OC5OC=CC5c4c3oc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I21 compound treatment -0.143 -0.155 -0.13 0.784 0.653 0.36 -0.429 -0.435913476664919 -0.427035017260838 -0.1146 -0.1994 2290 SMP2_000194 C[C@]1(CC(N)CCC(N)C(=O)O)O[C@](C)([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I22 compound treatment -0.85 -0.862 -0.74 -0.854 -0.985 -0.54 -0.571 -0.577913476664919 -0.566142834974974 -1.0666 -0.9904 3076167 SMP2_000195 CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(/C)\C=C/CNC(=O)\C=C/C1C)n3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I23 compound treatment -0.87 -0.882 -0.75 -0.444 -0.575 -0.32 -1.276 -1.28291347666492 -1.25678376095009 -1.3444 -0.8964 1077786 SMP2_000196 CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(OC2(O)C7CCCN7C1=O)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 I24 compound treatment -0.511 -0.523 -0.45 -0.226 -0.357 -0.2 -0.48 -0.486913476664919 -0.476996275735633 -0.6474 -0.948 325 SMP2_000197 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J01 mock treatment -0.029 -0.0409 -0.03 -0.031 -0.162 -0.09 0.875 0.868086523335081 0.850405787663344 0.4192 0.4898 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J02 mock treatment -0.424 -0.436 -0.37 0.111 -0.0198 -0.01 -0.154 -0.160913476664919 -0.157636074504588 -0.3125 -0.772 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J03 compound treatment 0.615 0.603 0.52 -0.044 -0.175 -0.1 -1.04 -1.04691347666492 -1.02559048643927 -0.3501 -0.3039 3076170 SMP2_000198 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J04 compound treatment -0.536 -0.548 -0.47 -0.514 -0.645 -0.36 -0.889 -0.895913476664919 -0.87766597605311 -0.9829 -0.9301 677 SMP2_000199 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J05 compound treatment -1.5 -1.51 -1.29 -0.026 -0.157 -0.09 0.231 0.224086523335081 0.219522445354162 -0.6697 -0.5096 2060246 SMP2_000200 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J06 compound treatment 0.677 0.665 0.57 0.339 0.208 0.12 0.156 0.149086523335081 0.14605000642064 0.4791 0.8007 414 SMP2_000201 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J07 compound treatment -0.25 -0.262 -0.22 0.167 0.0362 0.02 0.214 0.207086523335081 0.20286869252923 -6.0E-4 -0.002 1972 SMP2_000202 COC(=O)/C(=C\Nc1ccc(Oc2ccccc2OC(C)C)nc1)/NC(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J08 compound treatment 0.25 0.238 0.2 -0.04 -0.171 -0.09 -0.692 -0.698913476664919 -0.684678369787724 -0.3322 -0.4611 3189311 SMP2_000203 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J09 compound treatment 0.615 0.603 0.52 0.237 0.106 0.06 -0.069 -0.0759134766649187 -0.0743673103799286 0.2887 0.5506 2109607 SMP2_000204 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J10 compound treatment 0.278 0.266 0.23 0.233 0.102 0.06 -0.269 -0.275913476664919 -0.270293814202656 0.0079 0.0222 1960 SMP2_000205 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J11 compound treatment -0.171 -0.183 -0.16 -0.897 -1.03 -0.57 -0.333 -0.339913476664919 -0.332990295425929 -0.6105 -0.9021 3199694 SMP2_000206 CC1[C@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J12 compound treatment -0.459 -0.471 -0.4 0.206 0.0752 0.04 -0.969 -0.975913476664919 -0.956036577582201 -0.7604 -0.7325 874122 SMP2_000207 COc1c(O)c2c(=O)cc3OCOc4cc(O)c5c(=O)c(OC)c(CC(C)O)c6c(c1CC(C)O)c2c3c4c56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J13 compound treatment -0.114 -0.126 -0.11 -0.588 -0.719 -0.4 -0.96 -0.966913476664919 -0.947219884910178 -0.8384 -0.8118 1301 SMP2_000208 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J14 compound treatment -0.281 -0.293 -0.25 -0.267 -0.398 -0.22 0.387 0.380086523335081 0.372345118335889 -0.0565 -0.1131 1001900 SMP2_000209 Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J15 compound treatment -0.879 -0.891 -0.76 -0.359 -0.49 -0.27 0.107 0.100086523335081 0.0980480129840714 -0.5395 -0.6625 2056 SMP2_000210 CC(C)CC(NC(=O)NC(C1CCNC(=N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J16 compound treatment -1.241 -1.25 -1.07 0.421 0.29 0.16 0.185 0.178086523335081 0.174459349474935 -0.4252 -0.3875 599 SMP2_000211 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J17 compound treatment -0.152 -0.164 -0.14 0.579 0.448 0.25 0.154 0.147086523335081 0.144090741382412 0.1453 0.4555 162 SMP2_000212 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J18 compound treatment -0.481 -0.493 -0.42 0.535 0.404 0.22 0.222 0.215086523335081 0.21070575268214 0.0073 0.014 3076285 SMP2_000213 CN1C(=O)/C(=C/2\Nc3ccccc3\C2=N\O)/c4ccc(Br)cc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J19 compound treatment -0.345 -0.357 -0.31 -0.152 -0.283 -0.16 0.444 0.437086523335081 0.428184171925367 -0.0192 -0.035 3199695 SMP2_000214 CC1O[C@@H](O[C@H]2C[C@@H](C=O)C3C(CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)c6ccc(=O)oc6)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)[C@H]7O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J20 compound treatment 0.2 0.188 0.16 -0.091 -0.222 -0.12 -1.042 -1.04891347666492 -1.0275497514775 -0.5712 -0.5454 3076287 SMP2_000215 COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J21 compound treatment 1.679 1.67 1.08 0.333 0.202 0.11 -0.172 -0.178913476664919 -0.175269459848633 0.5858 0.5335 2411 SMP2_000216 NCC1O[C@@H](O[C@@H]2[C@H](N)C[C@@H](N)C(O[C@H]3OC(CO)[C@@H](O)[C@@H](N)[C@H]3O)C2O)[C@H](N)C[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J22 compound treatment -0.977 -0.989 -0.85 -0.75 -0.881 -0.49 -0.542 -0.548913476664919 -0.537733491920678 -1.0797 -0.9692 3199697 SMP2_000217 CCC(=O)O[C@H]1C(C)O[C@](C)(C[C@]1(C)O)O[C@@H]2C(C)O[C@@H](CO[C@@H]3[C@@H](C)[C@@H](CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@@H]3CC(=O)C)OC(=O)CC)[C@H](O)[C@@H]2N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J23 compound treatment -0.422 -0.434 -0.37 -0.756 -0.887 -0.49 -0.231 -0.237913476664919 -0.233067778476338 -0.6317 -0.961 3076290 SMP2_000218 C[C@@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@H]1CC[C@H](C)/C=C(/C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(=O)C(=C2C4=C3)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 J24 compound treatment -0.5 -0.512 -0.44 0.017 -0.114 -0.06 0.0 -0.00691347666491874 -0.00677266656108768 -0.2929 -0.6624 3199698 SMP2_000219 CC(NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2(C)OC3OC(CO)C(O)C(O)(C3O)C(=O)N)c4cnc[nH]4)C(O)C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K01 mock treatment -0.562 -0.574 -0.49 -0.152 -0.283 -0.16 0.286 0.279086523335081 0.273402233905412 -0.2157 -0.3699 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K02 mock treatment -0.181 -0.193 -0.16 0.164 0.0332 0.02 -0.5 -0.506913476664919 -0.496588926117906 -0.3713 -0.7092 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K03 compound treatment -0.39 -0.402 -0.34 0.422 0.291 0.16 0.0 -0.00691347666491874 -0.00677266656108768 -0.1094 -0.2883 3076443 SMP2_000220 CC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K04 compound treatment 2.714 2.7 1.28 1.804 1.67 0.67 2.125 2.11808652333508 1.3553389452227 1.9086 0.9633 25 SMP2_000221 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K05 compound treatment -0.294 -0.306 -0.26 -1.447 -1.58 -0.87 -1.097 -1.10391347666492 -1.08142954002875 -1.2788 -0.9046 3076448 SMP2_000222 CCC1=CC2C[C@@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@]31C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K06 compound treatment 0.478 0.466 0.4 0.682 0.551 0.3 0.125 0.118086523335081 0.115681398328117 0.4728 0.9183 309 SMP2_000223 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K07 compound treatment 0.447 0.435 0.37 1.364 1.23 0.58 0.077 0.0700865233350813 0.0686590374106623 0.5897 0.8509 1000097 SMP2_000224 Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K08 compound treatment -1.345 -1.36 -1.16 -0.143 -0.274 -0.15 -1.12 -1.12691347666492 -1.10396108796836 -1.3946 -0.8669 2113458 SMP2_000225 CCC(=O)NCCc1c2scnc2c3nccc4c5ccccc5[nH]c1c43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K09 compound treatment 0.4 0.388 0.33 -0.311 -0.442 -0.24 -0.293 -0.299913476664919 -0.293804994661383 -0.119 -0.2351 3076491 SMP2_000226 CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC(=O)C(=C1O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K10 compound treatment -1.27 -1.28 -1.1 -1.133 -1.26 -0.7 -0.152 -0.158913476664919 -0.15567680946636 -1.126 -0.8602 3184 SMP2_000227 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@H]12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K11 compound treatment -0.812 -0.824 -0.7 -0.657 -0.788 -0.44 0.03 0.0230865233350813 0.0226163090123214 -0.645 -0.7786 1313 SMP2_000228 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K12 compound treatment 0.837 0.825 0.71 0.604 0.473 0.26 3.595 3.58808652333508 1.59207428664327 1.4775 0.8391 3199699 SMP2_000229 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(O)ccc4[nH]3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K13 compound treatment -0.417 -0.429 -0.37 -1.433 -1.56 -0.86 -1.0 -1.00691347666492 -0.986405185674724 -1.2802 -0.9401 2709 SMP2_000230 Cc1ncc(CO)c(CO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K14 compound treatment -1.271 -1.28 -1.1 -2.0 -2.13 -1.18 -1.105 -1.11191347666492 -1.08926660018166 -1.9421 -0.9994 3076498 SMP2_000231 CC1CC2OC2/C=C\C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K15 compound treatment -0.714 -0.726 -0.62 -0.146 -0.277 -0.15 -0.086 -0.0929134766649187 -0.0910210632048604 -0.4992 -0.7731 3076544 SMP2_000232 CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K16 compound treatment -1.125 -1.14 -0.97 -1.561 -1.69 -0.93 -1.467 -1.47391347666492 -1.44389357210079 -1.9347 -0.9792 633 SMP2_000233 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3ccccc3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K17 compound treatment -1.275 -1.29 -1.1 -1.393 -1.52 -0.84 -1.162 -1.16891347666492 -1.14510565377113 -1.7826 -0.9917 3199700 SMP2_000234 CC1OC2OC3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@@]45CCC(C)(C)C[C@H]5C6=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9OC(CO)[C@@H](O)[C@H](O)C9O[C@@H]%10OC[C@@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C(O[C@@H]%11OC[C@@H](O)[C@H](O)C%11O)[C@@H]2O)C(O)C%10O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]6(C)CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K18 compound treatment -0.146 -0.158 -0.13 -0.04 -0.171 -0.09 0.129 0.122086523335081 0.119599928404571 -0.0634 -0.3114 3076548 SMP2_000235 NC1N=CC(=N1)[C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c4cc(Br)c[nH]4)[C@@H]2C5=NC(N)N=C5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K19 compound treatment -0.195 -0.207 -0.18 -0.306 -0.437 -0.24 -0.663 -0.669913476664919 -0.656269026733428 -0.6204 -0.8601 3076550 SMP2_000236 CCCCC[C@H](O)[C@H](SCC(N)C(=O)O)/C=C/C=C/C=C\C/C=C\CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K20 compound treatment -0.5 -0.512 -0.44 -0.697 -0.828 -0.46 -0.286 -0.292913476664919 -0.286947567027588 -0.6825 -0.9818 3199701 SMP2_000237 CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]3CCC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C\C(=C/C[C@@H](O)C[C@@H]4CCC[C@@H](CC(OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)\C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)O3)\C)C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K21 compound treatment -0.361 -0.373 -0.32 -0.652 -0.783 -0.43 0.474 0.467086523335081 0.457573147498776 -0.1697 -0.2404 3076553 SMP2_000238 CC(C)CCC[C@@H](C)[C@H]1C[C@H](O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K22 compound treatment -1.4 -1.41 -1.21 -0.22 -0.351 -0.19 0.485 0.478086523335081 0.468349105209026 -0.5385 -0.4113 2329 SMP2_000239 C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]5C=C(COC(=O)Cc6ccc(O)cc6)C[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O3)C(=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K23 compound treatment 1.077 1.07 0.88 1.5 1.37 0.61 0.909 0.902086523335081 0.883713293313207 1.3702 0.9873 1000035 SMP2_000240 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 K24 compound treatment 1.429 1.42 1.01 0.703 0.572 0.32 0.898 0.891086523335081 0.872937335602958 1.2674 0.9258 1100080 SMP2_000241 OCC1OC(C(O)C1O)n2cccnc2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L01 mock treatment 0.051 0.0391 0.03 0.459 0.328 0.18 0.2 0.193086523335081 0.18915383726164 0.2332 0.8829 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L02 mock treatment 0.025 0.0131 0.01 0.219 0.0882 0.05 0.222 0.215086523335081 0.21070575268214 0.1563 0.7216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L03 compound treatment -0.488 -0.5 -0.43 -1.154 -1.28 -0.71 -1.853 -1.85991347666492 -1.82203172447866 -1.7087 -0.8536 155 SMP2_000242 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L04 compound treatment -1.133 -1.14 -0.98 0.412 0.281 0.16 -0.581 -0.587913476664919 -0.57593916016611 -0.808 -0.7048 410 SMP2_000243 CC(=N)NCc1cccc(CN)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L05 compound treatment -0.267 -0.279 -0.24 -0.474 -0.605 -0.33 -0.833 -0.839913476664919 -0.822806554982746 -0.8057 -0.8762 1000029 SMP2_000244 CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4)C(C)C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L06 compound treatment 0.095 0.0831 0.07 0.22 0.0892 0.05 -0.04 -0.0469134766649187 -0.0459579673256331 0.043 0.4386 3199703 SMP2_000245 CCC1OC2(C[C@@H]3CC(C/C=C(/C)\C(O[C@@H]4C[C@@H](C)C(O[C@H]5C[C@H](OC)C(O)[C@H](C)O5)[C@H](C4)OC)C(C)\C=C/C=C\6/COC7C6[C@@H](C=C(C)[C@H]7O)C(=O)O3)O2)C=CC1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L07 compound treatment 0.387 0.375 0.32 0.306 0.175 0.1 -0.034 -0.0409134766649187 -0.0400801722109513 0.218 0.6459 3076615 SMP2_000246 COC1/C=C\C=C(\C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L08 compound treatment -0.3 -0.312 -0.27 -0.217 -0.348 -0.19 -0.25 -0.256913476664919 -0.251680796339497 -0.4102 -0.9909 3199793 SMP2_000247 CCN1C[C@]2(COC)CCC(OC)[C@]3(C4C[C@@]5(O)[C@H](OC(=O)c6ccc(OC)cc6)C4[C@](C[C@H]5OC)(OC(=O)C)[C@H]7[C@H](OC)C32)[C@@H]71 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L09 compound treatment 0.939 0.927 0.79 2.526 2.4 0.77 0.971 0.964086523335081 0.944450509498253 1.4481 0.9958 1983 SMP2_000248 CC(C)c1cc2C3CC4C(C)(C)CCCC4(C(=O)O3)c2c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L10 compound treatment 0.265 0.253 0.22 -0.186 -0.317 -0.18 -0.353 -0.359913476664919 -0.352582945808201 -0.1797 -0.4 3199794 SMP2_000249 C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@]45O[C@@H]5[C@H](OC(=O)C)[C@@H](C14)c6ccc(=O)oc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L11 compound treatment 0.079 0.0671 0.06 0.222 0.0912 0.05 0.108 0.101086523335081 0.099027645503185 0.1194 0.9548 3199795 SMP2_000250 CC1C2C(Cc3ccccc3)NC(=O)C24C(/C=C\CC(C)CC(C)(O)/C=C\C4O)C(O)C1=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L12 compound treatment 2.844 2.83 1.3 0.032 -0.0988 -0.05 2.069 2.06208652333508 1.34238669831144 1.4937 0.7992 964 SMP2_000251 CN(C)N=Nc1[nH]cnc1C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L13 compound treatment 2.143 2.13 1.18 1.881 1.75 0.68 1.018 1.01108652333508 0.982011692436425 1.6445 0.9773 3076672 SMP2_000252 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L14 compound treatment 0.375 0.363 0.31 0.25 0.119 0.07 -0.8 -0.806913476664919 -0.790478681851996 -0.2391 -0.2807 1001931 SMP2_000253 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L15 compound treatment -0.278 -0.29 -0.25 -0.886 -1.02 -0.56 0.229 0.222086523335081 0.217563180315935 -0.3419 -0.5248 831956 SMP2_000254 COc1c(O)ccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L16 compound treatment 0.172 0.16 0.14 -0.481 -0.612 -0.34 0.152 0.145086523335081 0.142131476344185 -0.0341 -0.0871 604 SMP2_000255 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L17 compound treatment -0.086 -0.0979 -0.08 0.093 -0.0378 -0.02 -0.636 -0.642913476664919 -0.62981894871736 -0.424 -0.667 3199797 SMP2_000256 C[C@@]1([C@H]2[C@H](C(=O)O)[C@]3(CC4CC[C@H]3[C@@]52CC[C@@H]1O)CC4=C)C(=O)O5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L18 compound treatment 0.259 0.247 0.21 -0.368 -0.499 -0.28 -1.5 -1.50691347666492 -1.47622144523154 -0.8894 -0.5865 604 SMP2_000257 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L19 compound treatment -1.083 -1.09 -0.94 -1.292 -1.42 -0.79 -1.375 -1.38191347666492 -1.35376738034234 -1.7761 -0.9737 97 SMP2_000258 CCCCC/C=C\C[C@@H]1O[C@H]1\C=C\C(O)C/C=C\CCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L20 compound treatment 0.313 0.301 0.26 0.25 0.119 0.07 -0.048 -0.0549134766649187 -0.0537950274785422 0.1556 0.5739 3199798 SMP2_000259 CC1CC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L21 compound treatment -0.562 -0.574 -0.49 -0.971 -1.1 -0.61 0.222 0.215086523335081 0.21070575268214 -0.5132 -0.6337 2108 SMP2_000260 COc1cc2C/C(=C\c3cc(C)c(O)c(C)c3)/C(=O)c2c(N)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L22 compound treatment -0.054 -0.0659 -0.06 -0.091 -0.222 -0.12 1.656 1.64908652333508 1.23183088163141 0.6079 0.4906 440 SMP2_000261 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L23 compound treatment 0.103 0.0911 0.08 -0.514 -0.645 -0.36 0.059 0.0520865233350813 0.0510256520666168 -0.1313 -0.3564 1201 SMP2_000262 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 L24 compound treatment 0.115 0.103 0.09 -0.022 -0.153 -0.08 -0.324 -0.330913476664919 -0.324173602753906 -0.185 -0.5341 648 SMP2_000263 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M01 mock treatment 0.31 0.298 0.25 0.171 0.0402 0.02 0.136 0.129086523335081 0.126457356038367 0.233 0.8164 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M02 mock treatment 0.107 0.0951 0.08 0.037 -0.0938 -0.05 0.522 0.515086523335081 0.50459550841623 0.3084 0.6002 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M03 compound treatment -0.796 -0.808 -0.69 -0.88 -1.01 -0.56 -1.161 -1.16791347666492 -1.14412602125202 -1.3819 -0.954 549 SMP2_000264 Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M04 compound treatment 0.121 0.109 0.09 0.486 0.355 0.2 0.115 0.108086523335081 0.10588507313698 0.2283 0.9445 1092656 SMP2_000265 CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M05 compound treatment -0.395 -0.407 -0.35 -0.167 -0.298 -0.16 -0.6 -0.606913476664919 -0.594552178029269 -0.6392 -0.9024 1000067 SMP2_000266 NC(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M06 compound treatment -0.438 -0.45 -0.38 0.463 0.332 0.18 -0.28 -0.286913476664919 -0.281069771912906 -0.2784 -0.5452 535 SMP2_000267 ONC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M07 compound treatment 0.162 0.15 0.13 -0.575 -0.706 -0.39 -0.656 -0.662913476664919 -0.649411599099633 -0.526 -0.6846 3177114 SMP2_000268 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M08 compound treatment 0.85 0.838 0.72 0.237 0.106 0.06 1.0 0.993086523335081 0.972859852552548 1.0093 0.8343 241 SMP2_000269 CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NCC(N)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M09 compound treatment -1.625 -1.64 -1.4 0.0 -0.131 -0.07 -0.586 -0.592913476664919 -0.580837322761678 -1.1852 -0.7812 3076808 SMP2_000270 CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M10 compound treatment 1.756 1.74 1.1 2.261 2.13 0.74 2.379 2.37208652333508 1.40922707695654 1.8738 0.9694 220 SMP2_000271 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M11 compound treatment -1.029 -1.04 -0.89 -0.988 -1.12 -0.62 -0.878 -0.884913476664919 -0.86689001834286 -1.3713 -0.9881 1579 SMP2_000272 CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M12 compound treatment -1.114 -1.13 -0.96 -0.242 -0.373 -0.21 -0.25 -0.256913476664919 -0.251680796339497 -0.8201 -0.807 284 SMP2_000273 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M13 compound treatment 0.034 0.0221 0.02 -1.536 -1.67 -0.92 0.042 0.0350865233350813 0.034371899241685 -0.501 -0.5435 3076815 SMP2_000274 CC(O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M14 compound treatment -1.174 -1.19 -1.01 -0.483 -0.614 -0.34 -1.074 -1.08091347666492 -1.05889799208913 -1.3926 -0.9254 1102317 SMP2_000275 COc1ccc(cc1)C23Oc4cc(OC)cc(OC)c4C3(O)C(O)C(C2c5ccccc5)C(=O)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M15 compound treatment -1.25 -1.26 -1.08 -0.786 -0.917 -0.51 -0.207 -0.213913476664919 -0.20955659801761 -1.0365 -0.8564 1907751 SMP2_000276 CN/C(=N\c1ccc(cc1)C2=NNC(=O)CC2C)/NC#N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M16 compound treatment 0.375 0.363 0.31 0.444 0.313 0.17 0.44 0.433086523335081 0.424265641848912 0.5241 0.947 536 SMP2_000277 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M17 compound treatment -1.154 -1.17 -1.0 -1.405 -1.54 -0.85 -1.077 -1.08391347666492 -1.06183688964647 -1.6786 -0.9958 3076873 SMP2_000278 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M18 compound treatment 2.697 2.69 1.28 0.385 0.254 0.14 0.5 0.493086523335081 0.48304359299573 1.0981 0.7993 536 SMP2_000279 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M19 compound treatment -1.424 -1.44 -1.23 -1.946 -2.08 -1.15 -0.676 -0.682913476664919 -0.669004249481906 -1.7577 -0.9717 3199800 SMP2_000280 CC(C)CCC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M20 compound treatment -0.724 -0.736 -0.63 -0.912 -1.04 -0.58 -1.107 -1.11391347666492 -1.09122586521988 -1.326 -0.9573 3199801 SMP2_000281 CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)C1O[C@]2(CC[C@@H](C)C(CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C3=C(C)C(=O)OC3=O)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M21 compound treatment 1.457 1.45 1.01 -0.135 -0.266 -0.15 -1.2 -1.20691347666492 -1.18233168949745 -0.1815 -0.116 257 SMP2_000282 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M22 compound treatment -0.524 -0.536 -0.46 -0.952 -1.08 -0.6 -0.931 -0.937913476664919 -0.918810541855883 -1.1405 -0.9597 3076883 SMP2_000283 CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M23 compound treatment -1.365 -1.38 -1.18 -0.956 -1.09 -0.6 -1.241 -1.24791347666492 -1.22249662278111 -1.7323 -0.9622 2059 SMP2_000284 CC(C)CC(N)C(O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 M24 compound treatment -0.796 -0.808 -0.69 -0.5 -0.631 -0.35 -1.24 -1.24691347666492 -1.221516990262 -1.3053 -0.9027 2350 SMP2_000285 Cc1c(C)c2OC(C)(CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6)CCc2c(C)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N01 mock treatment -0.679 -0.691 -0.59 -0.2 -0.331 -0.18 -0.086 -0.0929134766649187 -0.0910210632048604 -0.4992 -0.7986 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N02 mock treatment 0.6 0.588 0.5 0.379 0.248 0.14 0.033 0.0260865233350813 0.0255552065696623 0.3843 0.7363 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N03 compound treatment 0.375 0.363 0.31 0.565 0.434 0.24 0.593 0.586086523335081 0.574149417273298 0.6493 0.9336 3076955 SMP2_000286 CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)CC23C(=O)O[C@@H]4OC(=O)[C@H](O)C413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N04 compound treatment -0.853 -0.865 -0.74 0.289 0.158 0.09 0.421 0.414086523335081 0.405652623985753 -0.1423 -0.1678 907302 SMP2_000287 CN1CC[C@]2(C)C1N(C)c3ccc(O)cc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N05 compound treatment -1.357 -1.37 -1.17 0.349 0.218 0.12 0.185 0.178086523335081 0.174459349474935 -0.5054 -0.4249 3199802 SMP2_000288 CSC(=S)NCc1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N06 compound treatment -0.636 -0.648 -0.55 0.371 0.24 0.13 0.643 0.636086523335081 0.62313104322898 0.1166 0.1381 398 SMP2_000289 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N07 compound treatment -0.121 -0.133 -0.11 0.441 0.31 0.17 0.258 0.251086523335081 0.24597252337023 0.1754 0.547 1975 SMP2_000290 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1c5ccc(=O)oc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N08 compound treatment 0.111 0.0991 0.08 0.75 0.619 0.34 0.323 0.316086523335081 0.309648637112617 0.4253 0.9064 1026746 SMP2_000291 OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N09 compound treatment -0.4 -0.412 -0.35 -0.882 -1.01 -0.56 -0.281 -0.287913476664919 -0.282049404432019 -0.6893 -0.9588 810 SMP2_000292 CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N10 compound treatment 0.371 0.359 0.31 -0.2 -0.331 -0.18 0.667 0.660086523335081 0.646642223687708 0.4451 0.6024 3176068 SMP2_000293 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N11 compound treatment -0.538 -0.55 -0.47 -1.515 -1.65 -0.91 -1.25 -1.25691347666492 -1.23131331545313 -1.5075 -0.9414 2018 SMP2_000294 NC1=NC(=O)/C(=C/2\CCNC(=O)c3[nH]ccc23)/N1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N12 compound treatment 0.353 0.341 0.29 0.173 0.0422 0.02 -0.767 -0.773913476664919 -0.758150808721246 -0.2558 -0.3148 1090 SMP2_000295 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N13 compound treatment 1.563 1.55 1.05 2.75 2.62 0.8 2.667 2.66008652333508 1.46219454530118 1.9073 0.9702 3199804 SMP2_000296 CC(C)CC(NC(=O)C(Cc1ccc(OP(O)(O)O)cc1)NC(=O)C2CCCN2C(=O)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N14 compound treatment -0.429 -0.441 -0.38 -0.484 -0.615 -0.34 -0.25 -0.256913476664919 -0.251680796339497 -0.5591 -0.987 1000674 SMP2_000297 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N15 compound treatment -0.091 -0.103 -0.09 -0.395 -0.526 -0.29 0.241 0.234086523335081 0.229318770545299 -0.0862 -0.2264 1084811 SMP2_000298 Cc1c2[nH]c3ccc(O)cc3c2c(C)c4cnccc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N16 compound treatment -1.37 -1.38 -1.18 0.453 0.322 0.18 -0.161 -0.167913476664919 -0.164493502138383 -0.6744 -0.5591 3077040 SMP2_000299 CC(C)[C@H]1CN2CCC[C@H]2[C@@]3(O)O[C@](CC(=O)[C@H]4CN(C)[C@@H]5Cc6c[nH]c7cccc(C5=C4)c67)(C(C)C)C(=O)N13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N17 compound treatment -1.781 -1.79 -1.53 -0.522 -0.653 -0.36 -0.528 -0.534913476664919 -0.524018636653087 -1.3959 -0.841 1108916 SMP2_000300 NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N18 compound treatment -0.937 -0.949 -0.81 0.412 0.281 0.16 -0.179 -0.185913476664919 -0.182126887482429 -0.4839 -0.572 3177114 SMP2_000301 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N19 compound treatment 0.267 0.255 0.22 -0.033 -0.164 -0.09 -0.321 -0.327913476664919 -0.321234705196565 -0.1118 -0.2803 3076041 SMP2_000302 COc1cc(/C=C/c2cccc[n+]2C)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N20 compound treatment -0.722 -0.734 -0.63 1.111 0.98 0.51 -1.52 -1.52691347666492 -1.49581409561381 -0.929 -0.5459 1734 SMP2_000303 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N21 compound treatment 0.788 0.776 0.66 -0.618 -0.749 -0.41 1.063 1.05608652333508 1.0042457637103 0.724 0.5688 3076048 SMP2_000304 OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N22 compound treatment 0.128 0.116 0.1 0.212 0.0812 0.04 0.167 0.160086523335081 0.15682596413089 0.1738 0.91 1000089 SMP2_000305 COC1C(C)OC(OC2CC(C)(O)C(C(=O)OC)c3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N23 compound treatment 0.268 0.256 0.22 -1.719 -1.85 -1.02 -0.778 -0.784913476664919 -0.768926766431496 -0.9077 -0.6994 628 SMP2_000306 Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc34)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 N24 compound treatment -0.429 -0.441 -0.38 0.377 0.246 0.14 -0.233 -0.239913476664919 -0.235027043514565 -0.2748 -0.5915 1273 SMP2_000307 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O01 mock treatment 0.135 0.123 0.11 0.171 0.0402 0.02 -0.483 -0.489913476664919 -0.479935173292974 -0.2035 -0.4137 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O02 mock treatment -0.564 -0.576 -0.49 0.167 0.0362 0.02 -0.844 -0.850913476664919 -0.833582512692996 -0.754 -0.7787 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O03 compound treatment 1.0 0.988 0.84 0.471 0.34 0.19 0.0 -0.00691347666491874 -0.00677266656108768 0.5925 0.6844 1059696 SMP2_000308 CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O04 compound treatment -1.161 -1.17 -1.0 -0.919 -1.05 -0.58 -1.065 -1.07191347666492 -1.05008129941711 -1.5202 -0.9722 988 SMP2_000309 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O05 compound treatment -1.103 -1.11 -0.95 -0.407 -0.538 -0.3 -1.27 -1.27691347666492 -1.25090596583541 -1.4442 -0.9023 413 SMP2_000310 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O06 compound treatment -1.594 -1.61 -1.37 -1.22 -1.35 -0.75 -1.567 -1.57391347666492 -1.54185682401216 -2.114 -0.9629 3199805 SMP2_000311 NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]23N(CCC3(O)O)C(=N)N1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O07 compound treatment -0.275 -0.287 -0.25 -1.667 -1.8 -0.99 0.667 0.660086523335081 0.646642223687708 -0.3419 -0.2824 2081802 SMP2_000312 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O08 compound treatment -0.9 -0.912 -0.78 -0.59 -0.721 -0.4 -0.4 -0.406913476664919 -0.398625674206542 -0.9103 -0.9462 1080649 SMP2_000313 CC1(CC2(O)OC3O1)C4(CC2C34COC(=O)c5ccccc5)OC6OC(CO)C(O)C(O)C6O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O09 compound treatment 0.135 0.123 0.11 0.316 0.185 0.1 -0.404 -0.410913476664919 -0.402544204282997 -0.1125 -0.2626 3076119 SMP2_000314 CNc1ccc2ccccc2c1N=Nc3ccc(N=Nc4ccccc4)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O10 compound treatment -1.633 -1.64 -1.41 -0.359 -0.49 -0.27 0.455 0.448086523335081 0.438960129635617 -0.7149 -0.4772 1072985 SMP2_000315 CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O11 compound treatment 0.094 0.0821 0.07 0.45 0.319 0.18 0.0 -0.00691347666491874 -0.00677266656108768 0.1385 0.7289 3076122 SMP2_000316 CC(=C[C@H](C=C)C(C)(C)O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O12 compound treatment 0.394 0.382 0.33 -0.408 -0.539 -0.3 1.607 1.60008652333508 1.21662512924174 0.7192 0.5556 3001166 SMP2_000317 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(\C)/CC/C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O13 compound treatment 0.472 0.46 0.39 -0.279 -0.41 -0.23 0.361 0.354086523335081 0.346874672838935 0.2967 0.5193 189 SMP2_000318 CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O14 compound treatment -0.974 -0.986 -0.84 -1.548 -1.68 -0.93 -0.324 -0.330913476664919 -0.324173602753906 -1.2095 -0.9341 3199895 SMP2_000319 CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(N)CCCCN)C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O15 compound treatment -0.833 -0.845 -0.72 -0.182 -0.313 -0.17 -0.655 -0.661913476664919 -0.648431966580519 -0.8913 -0.9039 2305 SMP2_000320 COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O16 compound treatment 0.912 0.9 0.77 0.575 0.444 0.25 0.097 0.0900865233350813 0.088251687792935 0.6371 0.7839 3076126 SMP2_000321 Nc1ncnc2n([C@@H]3OC4COP(O)(S)O[C@@H]4C3O)c(nc12)N5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O17 compound treatment -0.932 -0.944 -0.81 -1.229 -1.36 -0.75 -1.625 -1.63191347666492 -1.59867551012075 -1.8228 -0.9386 2080871 SMP2_000322 CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O18 compound treatment 0.091 0.0791 0.07 0.065 -0.0658 -0.04 -1.033 -1.03991347666492 -1.01873305880547 -0.5701 -0.558 3076175 SMP2_000323 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O19 compound treatment -0.259 -0.271 -0.23 0.234 0.103 0.06 -0.057 -0.0639134766649187 -0.0626117201505649 -0.1369 -0.5553 3199896 SMP2_000324 CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O20 compound treatment -0.931 -0.943 -0.81 -1.545 -1.68 -0.93 -0.185 -0.191913476664919 -0.18800468259711 -1.1087 -0.8925 3076177 SMP2_000325 COc1cc(ccc1O)c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)cc3o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O21 compound treatment -0.909 -0.921 -0.79 -1.529 -1.66 -0.92 -0.332 -0.338913476664919 -0.332010662906815 -1.1759 -0.938 2119025 SMP2_000326 Nc1nc(S)c2nc[nH]c2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O22 compound treatment -2.0 -2.01 -1.72 -0.216 -0.347 -0.19 0.281 0.274086523335081 0.268504071309844 -0.9489 -0.5417 2081802 SMP2_000327 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O23 compound treatment -0.679 -0.691 -0.59 -0.891 -1.02 -0.56 -0.636 -0.642913476664919 -0.62981894871736 -1.0307 -0.999 316 SMP2_000328 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 O24 compound treatment -1.324 -1.34 -1.14 -0.833 -0.964 -0.53 -0.444 -0.450913476664919 -0.441729505047542 -1.222 -0.915 1004963 SMP2_000329 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P01 mock treatment -0.025 -0.0369 -0.03 -0.629 -0.76 -0.42 0.455 0.448086523335081 0.438960129635617 -0.0072 -0.0118 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P02 mock treatment 0.84 0.828 0.71 1.097 0.966 0.51 0.636 0.629086523335081 0.616273615595185 1.0592 0.9914 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P03 compound treatment -1.083 -1.09 -0.94 -1.135 -1.27 -0.7 -0.667 -0.673913476664919 -0.660187556809883 -1.3256 -0.9876 3199897 SMP2_000330 CS[C@]12CC3=CC=CC(O)[C@H]3N2C(=O)[C@@](CO)(SC)N(C)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P04 compound treatment 0.333 0.321 0.27 0.471 0.34 0.19 0.065 0.0580865233350813 0.0569034471812987 0.2999 0.8884 2060488 SMP2_000331 CC(=CCC[C@@](C)(O)C=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P05 compound treatment -0.25 -0.262 -0.22 -1.34 -1.47 -0.81 -1.158 -1.16491347666492 -1.14118712369468 -1.2574 -0.8862 1968 SMP2_000332 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)[C@@H](O)C[C@@H](CC(=C)C=O)OC%11CC%10OC9C=CC[C@]8(C)OC7CC6OC15 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P06 compound treatment 0.467 0.455 0.39 0.711 0.58 0.32 1.0 0.993086523335081 0.972859852552548 0.9715 0.8866 1000053 SMP2_000333 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P07 compound treatment -0.652 -0.664 -0.57 -1.053 -1.18 -0.65 -0.8 -0.806913476664919 -0.790478681851996 -1.1618 -0.9908 1977 SMP2_000334 CC12CCc3occc3[C@H]2CCC4(CC5CC[C@H]41)C[C@]5(O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P08 compound treatment 0.469 0.457 0.39 0.382 0.251 0.14 0.484 0.477086523335081 0.467369472689912 0.5757 0.9212 1693 SMP2_000335 NCCCNCCSP(=O)(O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P09 compound treatment -1.138 -1.15 -0.98 -1.095 -1.23 -0.68 -0.318 -0.324913476664919 -0.318295807639224 -1.1426 -0.9246 3199899 SMP2_000336 CC[C@@H]1[C@H](O)[C@@H](C)C/C(=C\C=C/C(=C(\OC(=O)\C(=C/C(=C\[C@H](C)C1O)/C)\OC)/[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC3CC(O)C(OC(=O)N)C(C)O3)[C@H](C)[C@H](O2)/C=C/C)/OC)/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P10 compound treatment -0.3 -0.312 -0.27 -0.457 -0.588 -0.32 -0.417 -0.423913476664919 -0.415279427031474 -0.5813 -0.9838 446 SMP2_000337 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P11 compound treatment 0.63 0.618 0.53 0.556 0.425 0.23 0.514 0.507086523335081 0.496758448263321 0.7276 0.9543 360 SMP2_000338 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P12 compound treatment 0.855 0.843 0.72 1.292 1.16 0.56 0.527 0.520086523335081 0.509493671011799 1.0356 0.9889 3068886 SMP2_000339 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P13 compound treatment -0.719 -0.731 -0.62 -0.702 -0.833 -0.46 0.319 0.312086523335081 0.305730107036162 -0.45 -0.5395 1817 SMP2_000340 CC(=O)O[C@@]12CO[C@H]2C[C@@H](O)[C@@]3(C)[C@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@H](O)C3=O)C5(C)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P14 compound treatment -0.069 -0.0809 -0.07 0.6 0.469 0.26 0.031 0.0240865233350813 0.023595941531435 0.1234 0.4581 3076236 SMP2_000341 COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P15 compound treatment -0.348 -0.36 -0.31 -0.7 -0.831 -0.46 -0.053 -0.0599134766649187 -0.0586931900741104 -0.4766 -0.8575 832320 SMP2_000342 CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C)C(=O)N[C@@H](C(=O)C)C(=O)N[C@@H](CC(C)C)[C@@]1(O)O[C@H](C)[C@H](N[C@@]1(C)CO)C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P16 compound treatment 0.0 -0.0119 -0.01 -1.442 -1.57 -0.87 0.032 0.0250865233350813 0.0245755740505487 -0.4935 -0.5675 2069 SMP2_000343 CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C2CCC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P17 compound treatment 4.977 4.97 1.5 1.854 1.72 0.68 3.375 3.36808652333508 1.56569782804543 2.1604 0.9515 3199902 SMP2_000344 CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(N)CO)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NC(Cc4ccccc4)C(=O)NCC(=O)NC(Cc5ccccc5)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P18 compound treatment -0.613 -0.625 -0.53 -0.5 -0.631 -0.35 -1.069 -1.07591347666492 -1.05399982949356 -1.1183 -0.9077 2100 SMP2_000345 COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P19 compound treatment -1.424 -1.44 -1.23 -1.357 -1.49 -0.82 -0.394 -0.400913476664919 -0.39274787909186 -1.4103 -0.9224 613 SMP2_000346 Oc1cc(/C=C/c2ccc(O)c(O)c2)oc(=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P20 compound treatment -0.543 -0.555 -0.47 -1.15 -1.28 -0.71 -0.588 -0.594913476664919 -0.582796587799906 -1.0191 -0.9871 3076242 SMP2_000347 CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@](C)([C@@H](OC5OC(CO)C(O)C(O)C5O)c6ccoc6)[C@@]7(O[C@@H]7C(=O)O)[C@]4(C)C(=O)C[C@]13C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P21 compound treatment 0.4 0.388 0.33 -0.889 -1.02 -0.56 0.563 0.556086523335081 0.544760441699889 0.1807 0.2123 3199903 SMP2_000348 C/C=C(/C)\C(=O)O[C@H]1C(=C[C@]2([C@H](C)C[C@H]3[C@@H](C3(C)C)[C@]4(C)C=C(CO)[C@@H](O)[C@@]12O)C4=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P22 compound treatment 0.081 0.0691 0.06 0.056 -0.0748 -0.04 -0.722 -0.728913476664919 -0.714067345361133 -0.402 -0.5601 1048361 SMP2_000349 c1ccc2c(c1)[nH]c3cnccc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P23 compound treatment -0.238 -0.25 -0.21 0.021 -0.11 -0.06 0.359 0.352086523335081 0.344915407800708 0.0407 0.0993 832145 SMP2_000350 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=O)C(=O)N21 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2099 P24 compound treatment 0.571 0.559 0.48 0.0 -0.131 -0.07 -0.226 -0.232913476664919 -0.228169615880769 0.1026 0.1918 2260 SMP2_000351 Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A01 compound treatment -1.0 -1.01 -0.87 -0.5 -0.631 -0.35 -0.455 -0.461913476664919 -0.452505462757792 -0.9621 -0.9279 3052787 PK04_100001 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A02 compound treatment -0.781 -0.793 -0.68 -0.389 -0.52 -0.29 -0.304 -0.310913476664919 -0.304580952371633 -0.7331 -0.9201 3052649 PK04_100002 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A03 compound treatment 1.6 1.59 1.06 -0.414 -0.545 -0.3 -0.423 -0.429913476664919 -0.421157222146156 0.1931 0.1641 3176622 PK04_100003 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A04 compound treatment -0.697 -0.709 -0.61 0.043 -0.0878 -0.05 -1.136 -1.14291347666492 -1.11963520827418 -1.0244 -0.804 3175961 PK04_100004 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A05 compound treatment -0.971 -0.983 -0.84 -1.919 -2.05 -1.13 -1.44 -1.44691347666492 -1.41744349408472 -1.9576 -0.979 3176556 PK04_100005 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A06 compound treatment -1.029 -1.04 -0.89 -0.071 -0.202 -0.11 -1.0 -1.00691347666492 -0.986405185674724 -1.1478 -0.8609 3176630 PK04_100006 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A07 compound treatment -0.837 -0.849 -0.73 -0.935 -1.07 -0.59 -0.583 -0.589913476664919 -0.577898425204337 -1.0928 -0.9944 3175901 PK04_100007 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A08 compound treatment 0.143 0.131 0.11 -1.161 -1.29 -0.71 -1.667 -1.67391347666492 -1.63982007592352 -1.2942 -0.7222 3176729 PK04_100008 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A09 compound treatment -1.694 -1.71 -1.46 -0.156 -0.287 -0.16 -0.679 -0.685913476664919 -0.671943147039247 -1.3216 -0.819 3052580 PK04_100009 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A10 compound treatment -1.314 -1.33 -1.13 -1.35 -1.48 -0.82 -1.308 -1.31491347666492 -1.28813200156172 -1.8707 -0.984 3176731 PK04_100010 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A11 compound treatment -2.179 -2.19 -1.87 -0.306 -0.437 -0.24 -0.094 -0.100913476664919 -0.0988581233577695 -1.278 -0.6757 3176633 PK04_100011 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A12 compound treatment -0.87 -0.882 -0.75 -0.769 -0.9 -0.5 -1.5 -1.50691347666492 -1.47622144523154 -1.5748 -0.9099 3176445 PK04_100012 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A13 mock treatment -0.517 -0.529 -0.45 -0.333 -0.464 -0.26 -0.7 -0.706913476664919 -0.692515429940633 -0.8089 -0.9342 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A14 mock treatment -0.567 -0.579 -0.49 0.5 0.369 0.2 -0.476 -0.482913476664919 -0.473077745659178 -0.4411 -0.6174 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A15 compound treatment -0.481 -0.493 -0.42 1.719 1.59 0.65 -0.476 -0.482913476664919 -0.473077745659178 -0.1386 -0.1522 3175963 PK04_100013 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A16 compound treatment -0.4 -0.412 -0.35 -0.615 -0.746 -0.41 -1.667 -1.67391347666492 -1.63982007592352 -1.388 -0.8037 3052785 PK04_100014 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A17 compound treatment -1.103 -1.11 -0.95 -1.839 -1.97 -1.09 -1.444 -1.45091347666492 -1.42136202416118 -1.9995 -0.9858 3052837 PK04_100015 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A18 compound treatment -0.593 -0.605 -0.52 -0.081 -0.212 -0.12 -0.269 -0.275913476664919 -0.270293814202656 -0.5222 -0.8774 3176262 PK04_100016 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A19 compound treatment -1.256 -1.27 -1.08 5.825 5.69 0.98 1.286 1.27908652333508 1.10247724599219 0.5758 0.3146 3176686 PK04_100017 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A20 compound treatment -0.862 -0.874 -0.75 -0.469 -0.6 -0.33 -0.517 -0.523913476664919 -0.513242678942837 -0.9191 -0.9522 3176371 PK04_100018 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A21 compound treatment -1.794 -1.81 -1.54 -0.487 -0.618 -0.34 -1.065 -1.07191347666492 -1.05008129941711 -1.6949 -0.8928 3052829 PK04_100019 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A22 compound treatment -1.0 -1.01 -0.87 -0.614 -0.745 -0.41 -0.24 -0.246913476664919 -0.24188447114836 -0.8768 -0.8873 3052833 PK04_100020 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A23 compound treatment -1.289 -1.3 -1.11 -0.622 -0.753 -0.42 -0.52 -0.526913476664919 -0.516181576500178 -1.1804 -0.9116 3052878 PK04_100021 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 A24 compound treatment -1.647 -1.66 -1.42 0.395 0.264 0.15 0.478 0.471086523335081 0.46149167757523 -0.4682 -0.3124 3052694 PK04_100022 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B01 compound treatment -1.414 -1.43 -1.22 -0.314 -0.445 -0.25 6.697 6.69008652333508 1.81887131177769 0.2043 0.0927 3052928 PK04_100023 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B02 compound treatment -1.882 -1.89 -1.62 -0.6 -0.731 -0.4 -0.931 -0.937913476664919 -0.918810541855883 -1.6986 -0.8916 3052800 PK04_100024 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B03 compound treatment 0.342 0.33 0.28 0.098 -0.0328 -0.02 0.163 0.156086523335081 0.152907434054435 0.2408 0.7488 3052842 PK04_100025 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B04 compound treatment -1.129 -1.14 -0.98 -0.457 -0.588 -0.32 -1.581 -1.58791347666492 -1.55557167927975 -1.6489 -0.8843 3176782 PK04_100026 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B05 compound treatment -0.844 -0.856 -0.73 -0.583 -0.714 -0.39 0.25 0.243086523335081 0.238135463217321 -0.5128 -0.5929 3175971 PK04_100027 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B06 compound treatment -0.519 -0.531 -0.45 -0.811 -0.942 -0.52 -0.241 -0.247913476664919 -0.242864103667474 -0.7028 -0.96 3176561 PK04_100028 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B07 compound treatment -0.4 -0.412 -0.35 -2.722 -2.85 -1.58 -1.375 -1.38191347666492 -1.35376738034234 -1.8952 -0.8992 3176369 PK04_100029 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B08 compound treatment -0.276 -0.288 -0.25 0.095 -0.0358 -0.02 -0.633 -0.639913476664919 -0.626880051160019 -0.5155 -0.7651 3176441 PK04_100030 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B09 compound treatment -1.094 -1.11 -0.95 -1.463 -1.59 -0.88 -1.586 -1.59291347666492 -1.56046984187531 -1.9554 -0.9651 3052641 PK04_100031 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B10 compound treatment -0.606 -0.618 -0.53 -1.781 -1.91 -1.06 -0.286 -0.292913476664919 -0.286947567027588 -1.0807 -0.889 3176555 PK04_100032 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B11 compound treatment -0.791 -0.803 -0.69 -2.0 -2.13 -1.18 -0.806 -0.812913476664919 -0.796356476966678 -1.536 -0.973 3176554 PK04_100033 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B12 compound treatment -0.844 -0.856 -0.73 -0.82 -0.951 -0.53 -0.333 -0.339913476664919 -0.332990295425929 -0.9181 -0.9559 3052747 PK04_100034 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B13 mock treatment -0.476 -0.488 -0.42 -0.889 -1.02 -0.56 -1.115 -1.12191347666492 -1.09906292537279 -1.2008 -0.9211 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B14 mock treatment -0.276 -0.288 -0.25 -0.29 -0.421 -0.23 -0.552 -0.558913476664919 -0.547529817111815 -0.5925 -0.9203 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B15 compound treatment -0.714 -0.726 -0.62 -1.0 -1.13 -0.62 -0.316 -0.322913476664919 -0.316336542600997 -0.9018 -0.9636 3052707 PK04_100035 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B16 compound treatment -1.667 -1.68 -1.44 -1.306 -1.44 -0.79 -1.343 -1.34991347666492 -1.3224191397307 -2.0508 -0.9732 3176447 PK04_100036 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B17 compound treatment -1.929 -1.94 -1.66 1.065 0.934 0.5 -0.029 -0.0359134766649187 -0.0351820096153831 -0.6894 -0.3976 3176194 PK04_100037 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B18 compound treatment 0.035 0.0231 0.02 -0.385 -0.516 -0.29 -0.452 -0.458913476664919 -0.449566565200451 -0.4127 -0.7748 3176504 PK04_100038 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B19 compound treatment -0.971 -0.983 -0.84 -0.884 -1.01 -0.56 -1.71 -1.71691347666492 -1.68194427424541 -1.7801 -0.9072 3176439 PK04_100039 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B20 compound treatment -0.192 -0.204 -0.17 -0.55 -0.681 -0.38 -1.133 -1.13991347666492 -1.11669631071684 -0.9626 -0.8081 3176678 PK04_100040 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B21 compound treatment -1.629 -1.64 -1.4 -1.0 -1.13 -0.62 -1.146 -1.15291347666492 -1.12943153346531 -1.8229 -0.9562 3176260 PK04_100041 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B22 compound treatment -1.257 -1.27 -1.08 -1.788 -1.92 -1.06 -0.63 -0.636913476664919 -0.623941153602678 -1.5989 -0.9747 3176621 PK04_100042 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B23 compound treatment 0.723 0.711 0.61 1.778 1.65 0.67 1.103 1.09608652333508 1.02327210836267 1.3258 0.9724 3176370 PK04_100043 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 B24 compound treatment 0.184 0.172 0.15 0.265 0.134 0.07 -0.239 -0.245913476664919 -0.240904838629247 -0.0113 -0.0387 3176636 PK04_100044 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C01 compound treatment -1.059 -1.07 -0.92 -1.097 -1.23 -0.68 -1.433 -1.43991347666492 -1.41058606645093 -1.7348 -0.9566 3052532 PK04_100045 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C02 compound treatment -1.621 -1.63 -1.4 -0.25 -0.381 -0.21 -1.129 -1.13591347666492 -1.11277778064038 -1.5701 -0.8733 3052638 PK04_100046 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C03 compound treatment -1.452 -1.46 -1.25 -0.206 -0.337 -0.19 -0.621 -0.627913476664919 -0.615124460930656 -1.1853 -0.8424 3052540 PK04_100047 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C04 compound treatment -1.5 -1.51 -1.29 -1.091 -1.22 -0.68 -0.633 -0.639913476664919 -0.626880051160019 -1.4981 -0.9437 3052751 PK04_100048 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C05 compound treatment -0.714 -0.726 -0.62 -1.6 -1.73 -0.96 -0.788 -0.794913476664919 -0.778723091622633 -1.3602 -0.9851 3052702 PK04_100049 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C06 compound treatment -1.1 -1.11 -0.95 -1.029 -1.16 -0.64 -1.034 -1.04091347666492 -1.01971269132459 -1.5077 -0.9826 3176680 PK04_100050 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C07 compound treatment -0.481 -0.493 -0.42 0.552 0.421 0.23 0.719 0.712086523335081 0.697583114681617 0.2938 0.3466 3052743 PK04_100051 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C08 compound treatment -1.552 -1.56 -1.34 -0.914 -1.04 -0.58 -1.0 -1.00691347666492 -0.986405185674724 -1.6749 -0.9521 3176043 PK04_100052 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C09 compound treatment -0.971 -0.983 -0.84 -0.5 -0.631 -0.35 -0.425 -0.431913476664919 -0.423116487184383 -0.9308 -0.9276 3052925 PK04_100053 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C10 compound treatment -1.771 -1.78 -1.52 -1.6 -1.73 -0.96 -0.917 -0.923913476664919 -0.905095686588292 -1.955 -0.9704 3176324 PK04_100054 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C11 mock treatment -1.649 -1.66 -1.42 -0.894 -1.02 -0.57 -1.659 -1.66591347666492 -1.63198301577061 -2.0891 -0.9342 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C12 mock treatment -0.486 -0.498 -0.43 -1.068 -1.2 -0.66 -1.023 -1.02991347666492 -1.00893673361434 -1.2108 -0.946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C13 compound treatment -1.367 -1.38 -1.18 -0.929 -1.06 -0.59 -1.0 -1.00691347666492 -0.986405185674724 -1.5884 -0.9655 3176376 PK04_100055 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C14 compound treatment -1.5 -1.51 -1.29 -0.128 -0.259 -0.14 -1.727 -1.73391347666492 -1.69859802707034 -1.8096 -0.8459 3176324 PK04_100056 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C15 mock treatment 0.211 0.199 0.17 0.833 0.702 0.39 -0.032 -0.0389134766649187 -0.038120907172724 0.3003 0.7059 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C16 mock treatment -1.857 -1.87 -1.6 -0.6 -0.731 -0.4 -0.5 -0.506913476664919 -0.496588926117906 -1.4425 -0.838 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C17 compound treatment -0.594 -0.606 -0.52 -1.744 -1.87 -1.04 -1.543 -1.54991347666492 -1.51834564355343 -1.7739 -0.9289 3052884 PK04_100057 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C18 compound treatment -0.719 -0.731 -0.62 -0.556 -0.687 -0.38 -0.759 -0.765913476664919 -0.750313748568337 -1.0131 -0.9671 3176562 PK04_100058 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C19 compound treatment 0.441 0.429 0.37 2.581 2.45 0.78 -0.176 -0.182913476664919 -0.179187989925088 0.5571 0.6346 3176124 PK04_100059 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C20 compound treatment -1.286 -1.3 -1.11 -0.303 -0.434 -0.24 -0.643 -0.649913476664919 -0.636676376351156 -1.1467 -0.8809 3052784 PK04_100060 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C21 compound treatment -0.774 -0.786 -0.67 -0.548 -0.679 -0.38 -0.289 -0.295913476664919 -0.289886464584929 -0.7719 -0.9386 3052792 PK04_100061 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C22 compound treatment -1.378 -1.39 -1.19 -0.316 -0.447 -0.25 -0.486 -0.492913476664919 -0.482874070850315 -1.1075 -0.8478 3052749 PK04_100062 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C23 compound treatment -1.342 -1.35 -1.16 -0.905 -1.04 -0.57 -1.442 -1.44891347666492 -1.41940275912295 -1.8184 -0.9476 3176204 PK04_100063 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 C24 compound treatment -2.0 -2.01 -1.72 -0.952 -1.08 -0.6 -1.472 -1.47891347666492 -1.44879173469636 -2.1752 -0.9346 3176041 PK04_100064 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D01 compound treatment -0.645 -0.657 -0.56 0.405 0.274 0.15 -0.737 -0.743913476664919 -0.728761833147837 -0.6576 -0.7052 3052926 PK04_100065 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D02 compound treatment -0.371 -0.383 -0.33 0.105 -0.0258 -0.01 0.032 0.0250865233350813 0.0245755740505487 -0.1831 -0.5571 3176201 PK04_100066 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D03 compound treatment -0.167 -0.179 -0.15 0.627 0.496 0.27 -0.114 -0.120913476664919 -0.118450773740042 0.0016 0.0048 3052885 PK04_100067 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D04 compound treatment -0.324 -0.336 -0.29 -0.523 -0.654 -0.36 -0.486 -0.492913476664919 -0.482874070850315 -0.6532 -0.9779 3176377 PK04_100068 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D05 compound treatment -0.6 -0.612 -0.52 -0.476 -0.607 -0.34 -0.478 -0.484913476664919 -0.475037010697406 -0.7699 -0.9843 3052790 PK04_100069 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D06 compound treatment -0.382 -0.394 -0.34 -0.051 -0.182 -0.1 -0.75 -0.756913476664919 -0.741497055896315 -0.6806 -0.8294 3052881 PK04_100070 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D07 compound treatment -0.455 -0.467 -0.4 -0.085 -0.216 -0.12 -0.778 -0.784913476664919 -0.768926766431496 -0.7433 -0.8499 3052536 PK04_100071 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D08 compound treatment -0.097 -0.109 -0.09 -0.083 -0.214 -0.12 -0.38 -0.386913476664919 -0.379033023824269 -0.3408 -0.8357 3052923 PK04_100072 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D09 compound treatment 0.907 0.895 0.77 -0.173 -0.304 -0.17 0.696 0.689086523335081 0.675051566742003 0.7347 0.7104 3052690 PK04_100073 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D10 compound treatment 0.053 0.0411 0.04 -0.463 -0.594 -0.33 -0.472 -0.478913476664919 -0.469159215582724 -0.44 -0.7671 3052841 PK04_100074 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D11 mock treatment -1.137 -1.15 -0.98 -1.078 -1.21 -0.67 -0.13 -0.136913476664919 -0.13412489404586 -1.0303 -0.8618 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D12 mock treatment -0.627 -0.639 -0.55 -0.431 -0.562 -0.31 0.02 0.0130865233350813 0.012819983821185 -0.4873 -0.7753 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D13 compound treatment -0.576 -0.588 -0.5 0.275 0.144 0.08 0.3 0.293086523335081 0.287117089173003 -0.0784 -0.1342 3176624 PK04_100075 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D14 compound treatment 0.611 0.599 0.51 0.8 0.669 0.37 -0.286 -0.292913476664919 -0.286947567027588 0.3436 0.4952 3176375 PK04_100076 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D15 mock treatment -0.176 -0.188 -0.16 0.447 0.316 0.17 -0.061 -0.0679134766649187 -0.0665302502270195 -0.0303 -0.1228 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D16 mock treatment -0.742 -0.754 -0.64 -0.2 -0.331 -0.18 -0.594 -0.600913476664919 -0.588674382914587 -0.8176 -0.9167 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D17 compound treatment -0.086 -0.0979 -0.08 0.019 -0.112 -0.06 -0.111 -0.117913476664919 -0.115511876182701 -0.1507 -0.9693 3176503 PK04_100077 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D18 compound treatment 0.714 0.702 0.6 1.186 1.06 0.54 0.457 0.450086523335081 0.440919394673844 0.9104 0.9923 3052543 PK04_100078 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D19 compound treatment -0.833 -0.845 -0.72 0.15 0.0192 0.01 -0.389 -0.395913476664919 -0.387849716496292 -0.6349 -0.7742 3052538 PK04_100079 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D20 compound treatment 0.063 0.0511 0.04 0.25 0.119 0.07 -1.324 -1.33091347666492 -1.30380612186754 -0.6895 -0.5279 3052705 PK04_100080 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D21 compound treatment 0.547 0.535 0.46 0.263 0.132 0.07 0.511 0.504086523335081 0.49381955070598 0.5915 0.8734 3052691 PK04_100081 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D22 compound treatment -1.231 -1.24 -1.06 -1.128 -1.26 -0.7 -1.171 -1.17791347666492 -1.15392234644316 -1.6814 -0.9798 3052534 PK04_100082 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D23 compound treatment -0.343 -0.355 -0.3 -1.5 -1.63 -0.9 -0.415 -0.421913476664919 -0.413320161993247 -0.9342 -0.9009 3176202 PK04_100083 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 D24 compound treatment -0.966 -0.978 -0.84 -0.403 -0.534 -0.3 -0.617 -0.623913476664919 -0.611205930854201 -1.006 -0.9341 3176197 PK04_100084 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E01 mock treatment 0.385 0.373 0.32 -0.344 -0.475 -0.26 0.095 0.0880865233350813 0.0862924227547077 0.0825 0.1956 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E02 mock treatment 1.04 1.03 0.86 -0.429 -0.56 -0.31 -0.045 -0.0519134766649187 -0.0508561299212013 0.29 0.316 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E03 compound treatment 0.861 0.849 0.73 0.22 0.0892 0.05 -0.375 -0.381913476664919 -0.374134861228701 0.2316 0.2831 3176672 PK04_100085 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E04 compound treatment -0.074 -0.0859 -0.07 -0.526 -0.657 -0.36 -0.083 -0.0899134766649188 -0.0880821656475195 -0.3028 -0.7955 3052883 PK04_100086 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E05 compound treatment -0.7 -0.712 -0.61 -0.7 -0.831 -0.46 -0.696 -0.702913476664919 -0.688596899864178 -1.0141 -0.9871 3176126 PK04_100087 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E06 compound treatment -0.903 -0.915 -0.78 -0.333 -0.464 -0.26 -0.269 -0.275913476664919 -0.270293814202656 -0.7557 -0.8722 3052533 PK04_100088 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E07 compound treatment 0.077 0.0651 0.06 0.079 -0.0518 -0.03 0.393 0.386086523335081 0.378222913450571 0.234 0.6103 3175839 PK04_100089 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E08 compound treatment -0.182 -0.194 -0.17 -0.31 -0.441 -0.24 -0.37 -0.376913476664919 -0.369236698633133 -0.4495 -0.9516 3052695 PK04_100090 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E09 mock treatment 0.583 0.571 0.49 0.118 -0.0128 -0.01 -0.467 -0.473913476664919 -0.464261052987156 0.0098 0.0146 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E10 mock treatment 0.138 0.126 0.11 0.027 -0.104 -0.06 -0.179 -0.185913476664919 -0.182126887482429 -0.076 -0.3466 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E11 compound treatment -0.774 -0.786 -0.67 0.0 -0.131 -0.07 -0.788 -0.794913476664919 -0.778723091622633 -0.8793 -0.8528 3176568 PK04_100091 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E12 compound treatment -0.965 -0.977 -0.84 -0.717 -0.848 -0.47 -0.923 -0.929913476664919 -0.910973481702974 -1.2787 -0.9674 3176044 PK04_100092 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E13 compound treatment -0.852 -0.864 -0.74 -0.233 -0.364 -0.2 -0.318 -0.324913476664919 -0.318295807639224 -0.7263 -0.8761 3052753 PK04_100093 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E14 compound treatment -1.087 -1.1 -0.94 -0.56 -0.691 -0.38 -0.591 -0.597913476664919 -0.585735485357247 -1.1011 -0.9401 3175962 PK04_100094 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E15 compound treatment -0.676 -0.688 -0.59 -0.417 -0.548 -0.3 -0.542 -0.548913476664919 -0.537733491920678 -0.8248 -0.9675 3176325 PK04_100095 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E16 compound treatment 0.313 0.301 0.26 -0.771 -0.902 -0.5 -1.043 -1.04991347666492 -1.02852938399661 -0.7329 -0.6256 3052542 PK04_100096 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E17 mock treatment -0.194 -0.206 -0.18 -0.333 -0.464 -0.26 -0.636 -0.642913476664919 -0.62981894871736 -0.6132 -0.8731 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E18 mock treatment 0.133 0.121 0.1 0.026 -0.105 -0.06 0.16 0.153086523335081 0.149968536497094 0.1129 0.5906 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E19 compound treatment -0.625 -0.637 -0.54 -0.114 -0.245 -0.14 -0.6 -0.606913476664919 -0.594552178029269 -0.7358 -0.9 3052746 PK04_100097 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E20 compound treatment -0.357 -0.369 -0.32 -0.759 -0.89 -0.49 -1.269 -1.27591347666492 -1.24992633331629 -1.1877 -0.8608 3176676 PK04_100098 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E21 compound treatment -0.204 -0.216 -0.18 0.333 0.202 0.11 -0.259 -0.265913476664919 -0.260497489011519 -0.1925 -0.569 3052756 PK04_100099 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E22 compound treatment -0.097 -0.109 -0.09 -0.643 -0.774 -0.43 0.214 0.207086523335081 0.20286869252923 -0.1835 -0.3804 3176560 PK04_100100 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E23 compound treatment -0.786 -0.798 -0.68 -1.821 -1.95 -1.08 -0.182 -0.188913476664919 -0.185065785039769 -1.1235 -0.8712 3052487 PK04_100101 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 E24 compound treatment -0.926 -0.938 -0.8 0.453 0.322 0.18 0.048 0.0410865233350813 0.0402496943563668 -0.337 -0.4097 3176563 PK04_100102 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F01 mock treatment -0.714 -0.726 -0.62 -0.37 -0.501 -0.28 -0.714 -0.720913476664919 -0.706230285208224 -0.9259 -0.9447 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F02 mock treatment -0.235 -0.247 -0.21 0.4 0.269 0.15 0.0 -0.00691347666491874 -0.00677266656108768 -0.0399 -0.1544 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F03 compound treatment -0.341 -0.353 -0.3 -0.933 -1.06 -0.59 -0.259 -0.265913476664919 -0.260497489011519 -0.664 -0.9349 3176684 PK04_100103 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F04 compound treatment -1.472 -1.48 -1.27 -0.318 -0.449 -0.25 -1.077 -1.08391347666492 -1.06183688964647 -1.4888 -0.8899 3176121 PK04_100104 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F05 compound treatment -0.437 -0.449 -0.38 -0.257 -0.388 -0.21 -0.52 -0.526913476664919 -0.516181576500178 -0.6434 -0.9489 3176435 PK04_100105 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F06 compound treatment 0.0 -0.0119 -0.01 -0.083 -0.214 -0.12 -0.308 -0.314913476664919 -0.308499482448088 -0.2522 -0.763 3176627 PK04_100106 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F07 compound treatment 1.103 1.09 0.89 0.027 -0.104 -0.06 0.179 0.172086523335081 0.168581554360253 0.5775 0.6369 3176774 PK04_100107 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F08 compound treatment -0.107 -0.119 -0.1 -0.548 -0.679 -0.38 -0.704 -0.710913476664919 -0.696433960017087 -0.6774 -0.8493 3174822 PK04_100108 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F09 mock treatment -0.515 -0.527 -0.45 -0.5 -0.631 -0.35 -0.393 -0.399913476664919 -0.391768246572747 -0.6876 -0.9945 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F10 mock treatment 0.054 0.0421 0.04 0.091 -0.0398 -0.02 0.227 0.220086523335081 0.215603915277708 0.1326 0.6034 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F11 compound treatment 0.279 0.267 0.23 -0.318 -0.449 -0.25 0.321 0.314086523335081 0.307689372074389 0.1663 0.3644 3176192 PK04_100109 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F12 compound treatment -1.02 -1.03 -0.88 -0.024 -0.155 -0.09 -1.083 -1.08991347666492 -1.06771468476116 -1.1753 -0.8469 3052594 PK04_100110 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F13 compound treatment 0.1 0.0881 0.08 0.455 0.324 0.18 -0.333 -0.339913476664919 -0.332990295425929 -0.0453 -0.1175 3052748 PK04_100111 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F14 compound treatment -0.939 -0.951 -0.81 -0.586 -0.717 -0.4 -0.917 -0.923913476664919 -0.905095686588292 -1.2207 -0.954 3176567 PK04_100112 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F15 compound treatment 0.5 0.488 0.42 -1.429 -1.56 -0.86 0.786 0.779086523335081 0.76321849346223 0.1839 0.1502 3052759 PK04_100113 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F16 compound treatment -1.303 -1.31 -1.12 -0.793 -0.924 -0.51 -1.24 -1.24691347666492 -1.221516990262 -1.6491 -0.9495 3176780 PK04_100114 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F17 mock treatment 0.179 0.167 0.14 0.031 -0.0998 -0.06 -0.292 -0.298913476664919 -0.292825362142269 -0.1184 -0.3583 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F18 mock treatment 0.111 0.0991 0.08 -1.355 -1.49 -0.82 -0.16 -0.166913476664919 -0.163513869619269 -0.5195 -0.6174 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F19 compound treatment 1.886 1.87 1.13 -1.262 -1.39 -0.77 -0.129 -0.135913476664919 -0.133145261526747 0.1306 0.0951 3176625 PK04_100115 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F20 compound treatment -0.379 -0.391 -0.33 0.219 0.0882 0.05 0.038 0.0310865233350813 0.0304533691652305 -0.1472 -0.4342 3052750 PK04_100116 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F21 compound treatment 1.235 1.22 0.94 0.163 0.0322 0.02 -0.417 -0.423913476664919 -0.415279427031474 0.3134 0.3048 3052889 PK04_100117 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F22 compound treatment -0.921 -0.933 -0.8 -1.104 -1.23 -0.68 -1.37 -1.37691347666492 -1.34886921774677 -1.6333 -0.9556 3052696 PK04_100118 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F23 compound treatment 0.86 0.848 0.73 -0.705 -0.836 -0.46 0.429 0.422086523335081 0.413489684138662 0.3908 0.4096 3176674 PK04_100119 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 F24 compound treatment -0.718 -0.73 -0.62 -0.568 -0.699 -0.39 0.0 -0.00691347666491874 -0.00677266656108768 -0.5872 -0.8001 3176436 PK04_100120 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G01 compound treatment -0.844 -0.856 -0.73 -0.543 -0.674 -0.37 -0.533 -0.539913476664919 -0.528916799248656 -0.9429 -0.9654 3052845 PK04_100121 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G02 compound treatment -1.667 -1.68 -1.44 -1.033 -1.16 -0.64 -0.828 -0.834913476664919 -0.817908392387178 -1.6724 -0.9433 3052835 PK04_100122 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G03 mock treatment -0.088 -0.0999 -0.09 -1.0 -1.13 -0.62 0.027 0.0200865233350813 0.0196774114549805 -0.3987 -0.6319 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G04 mock treatment -0.167 -0.179 -0.15 -0.561 -0.692 -0.38 -0.484 -0.490913476664919 -0.480914805812088 -0.5867 -0.9267 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G05 compound treatment -0.355 -0.367 -0.31 -1.128 -1.26 -0.7 -0.032 -0.0389134766649187 -0.038120907172724 -0.6048 -0.7915 3176502 PK04_100123 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G06 compound treatment -0.857 -0.869 -0.74 -1.172 -1.3 -0.72 -0.7 -0.706913476664919 -0.692515429940633 -1.2444 -0.9996 3176265 PK04_100124 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G07 compound treatment -0.296 -0.308 -0.26 0.25 0.119 0.07 -0.333 -0.339913476664919 -0.332990295425929 -0.3062 -0.7129 3052742 PK04_100125 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G08 compound treatment -1.222 -1.23 -1.06 -0.516 -0.647 -0.36 -1.233 -1.23991347666492 -1.2146595626282 -1.5168 -0.9203 3052639 PK04_100126 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G09 compound treatment -0.633 -0.645 -0.55 0.405 0.274 0.15 -1.357 -1.36391347666492 -1.33613399499829 -1.0023 -0.6896 3176200 PK04_100127 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G10 compound treatment -1.73 -1.74 -1.49 -0.773 -0.904 -0.5 -0.167 -0.173913476664919 -0.170371297253065 -1.2467 -0.7889 3052650 PK04_100128 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G11 compound treatment -1.162 -1.17 -1.0 -0.048 -0.179 -0.1 -1.679 -1.68591347666492 -1.65157566615288 -1.5901 -0.8217 3176683 PK04_100129 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G12 compound treatment -1.976 -1.99 -1.7 -0.255 -0.386 -0.21 -1.378 -1.38491347666492 -1.35670627789968 -1.8878 -0.8639 3176631 PK04_100130 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G13 compound treatment -1.516 -1.53 -1.31 -1.0 -1.13 -0.62 -0.778 -0.784913476664919 -0.768926766431496 -1.559 -0.9508 3176045 PK04_100131 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G14 compound treatment -1.094 -1.11 -0.95 -1.069 -1.2 -0.66 -0.621 -0.627913476664919 -0.615124460930656 -1.2839 -0.9812 3176196 PK04_100132 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G15 compound treatment -1.317 -1.33 -1.14 -0.405 -0.536 -0.3 -0.514 -0.520913476664919 -0.510303781385497 -1.1216 -0.876 3176446 PK04_100133 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G16 compound treatment -0.276 -0.288 -0.25 -0.561 -0.692 -0.38 -0.71 -0.716913476664919 -0.702311755131769 -0.7683 -0.9183 3052834 PK04_100134 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G17 compound treatment 0.5 0.488 0.42 -1.407 -1.54 -0.85 -0.389 -0.395913476664919 -0.387849716496292 -0.4736 -0.4629 3052640 PK04_100135 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G18 compound treatment -0.357 -0.369 -0.32 -0.632 -0.763 -0.42 -2.231 -2.23791347666492 -2.19233281670361 -1.6912 -0.7501 3176727 PK04_100136 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G19 mock treatment 0.257 0.245 0.21 0.265 0.134 0.07 -0.179 -0.185913476664919 -0.182126887482429 0.0587 0.2042 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G20 mock treatment -0.074 -0.0859 -0.07 0.441 0.31 0.17 -0.464 -0.470913476664919 -0.461322155429815 -0.2098 -0.4216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G21 compound treatment -0.469 -0.481 -0.41 1.067 0.936 0.5 -0.937 -0.943913476664919 -0.924688336970565 -0.4819 -0.4267 3176272 PK04_100137 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G22 compound treatment -1.7 -1.71 -1.46 -0.474 -0.605 -0.33 -0.5 -0.506913476664919 -0.496588926117906 -1.3248 -0.8377 3176261 PK04_100138 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G23 compound treatment -0.514 -0.526 -0.45 -0.4 -0.531 -0.29 -1.069 -1.07591347666492 -1.05399982949356 -1.0375 -0.8771 3176513 PK04_100139 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 G24 compound treatment -1.444 -1.46 -1.24 -0.024 -0.155 -0.09 -0.314 -0.320913476664919 -0.314377277562769 -0.9496 -0.738 3052924 PK04_100140 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H01 compound treatment -0.467 -0.479 -0.41 0.121 -0.00981 -0.01 -0.308 -0.314913476664919 -0.308499482448088 -0.4177 -0.8146 3176557 PK04_100141 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H02 compound treatment -1.324 -1.34 -1.14 -0.583 -0.714 -0.39 -1.407 -1.41391347666492 -1.38511562095397 -1.6869 -0.9177 3052875 PK04_100142 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H03 mock treatment -0.059 -0.0709 -0.06 -0.559 -0.69 -0.38 0.077 0.0700865233350813 0.0686590374106623 -0.2154 -0.5495 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H04 mock treatment -0.758 -0.77 -0.66 -0.512 -0.643 -0.36 -0.857 -0.863913476664919 -0.846317735441474 -1.0738 -0.9507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H05 compound treatment -0.806 -0.818 -0.7 -1.444 -1.57 -0.87 -0.328 -0.334913476664919 -0.32809213283036 -1.0957 -0.9415 3052652 PK04_100143 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H06 compound treatment -0.862 -0.874 -0.75 -0.865 -0.996 -0.55 -1.52 -1.52691347666492 -1.49581409561381 -1.6128 -0.9162 3052786 PK04_100144 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H07 compound treatment -1.481 -1.49 -1.28 -1.032 -1.16 -0.64 -1.033 -1.03991347666492 -1.01873305880547 -1.6962 -0.9664 3176328 PK04_100145 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H08 compound treatment -0.741 -0.753 -0.64 -0.531 -0.662 -0.37 -0.926 -0.932913476664919 -0.913912379260315 -1.1105 -0.9441 3176321 PK04_100146 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H09 compound treatment -1.133 -1.14 -0.98 -0.531 -0.662 -0.37 -0.857 -0.863913476664919 -0.846317735441474 -1.265 -0.9407 3176735 PK04_100147 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H10 compound treatment -1.235 -1.25 -1.07 -0.953 -1.08 -0.6 -1.061 -1.06791347666492 -1.04616276934066 -1.5654 -0.9727 3175969 PK04_100148 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H11 compound treatment -1.585 -1.6 -1.37 0.022 -0.109 -0.06 0.349 0.342086523335081 0.335119082609571 -0.6296 -0.4474 3176193 PK04_100149 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H12 compound treatment -0.615 -0.627 -0.54 -0.085 -0.216 -0.12 -1.056 -1.06291347666492 -1.04126460674509 -0.9795 -0.8321 3176050 PK04_100150 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H13 compound treatment -0.743 -0.755 -0.65 -0.1 -0.231 -0.13 -0.786 -0.792913476664919 -0.776763826584406 -0.8948 -0.879 3176569 PK04_100151 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H14 compound treatment -1.171 -1.18 -1.01 -1.75 -1.88 -1.04 -1.536 -1.54291347666492 -1.51148821591963 -2.0567 -0.9818 3052874 PK04_100152 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H15 compound treatment 0.592 0.58 0.5 -1.137 -1.27 -0.7 0.558 0.551086523335081 0.539862279104321 0.1936 0.1909 3052832 PK04_100153 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H16 compound treatment -1.967 -1.98 -1.69 -1.0 -1.13 -0.62 -0.793 -0.799913476664919 -0.783621254218201 -1.7902 -0.9102 3176267 PK04_100154 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H17 compound treatment -1.235 -1.25 -1.07 -0.171 -0.302 -0.17 -1.833 -1.83991347666492 -1.80243907409638 -1.7525 -0.8342 3176378 PK04_100155 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H18 compound treatment -1.1 -1.11 -0.95 -0.947 -1.08 -0.6 -1.031 -1.03791347666492 -1.01677379376725 -1.4798 -0.9774 3176322 PK04_100156 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H19 mock treatment 0.318 0.306 0.26 -0.471 -0.602 -0.33 -0.462 -0.468913476664919 -0.459362890391588 -0.3061 -0.4901 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H20 mock treatment 0.148 0.136 0.12 -0.194 -0.325 -0.18 -0.615 -0.621913476664919 -0.609246665815974 -0.3882 -0.6012 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H21 compound treatment -2.033 -2.04 -1.75 -0.417 -0.548 -0.3 -0.919 -0.925913476664919 -0.907054951626519 -1.708 -0.857 3052801 PK04_100157 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H22 compound treatment -1.633 -1.64 -1.41 -1.556 -1.69 -0.93 -1.125 -1.13191347666492 -1.10885925056393 -1.9904 -0.9858 3176726 PK04_100158 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H23 compound treatment -1.639 -1.65 -1.41 -0.2 -0.331 -0.18 0.488 0.481086523335081 0.471288002766367 -0.6485 -0.4325 3176558 PK04_100159 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 H24 compound treatment -1.0 -1.01 -0.87 0.244 0.113 0.06 -0.028 -0.0349134766649187 -0.0342023770962695 -0.4832 -0.5565 3052704 PK04_100160 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I01 compound treatment -0.586 -0.598 -0.51 -0.323 -0.454 -0.25 -0.143 -0.149913476664919 -0.146860116794338 -0.5247 -0.8923 3052648 PK04_100161 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I02 compound treatment -0.679 -0.691 -0.59 -0.619 -0.75 -0.41 -0.348 -0.354913476664919 -0.347684783212633 -0.781 -0.9751 3176506 PK04_100162 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I03 compound treatment -0.667 -0.679 -0.58 -0.786 -0.917 -0.51 -1.042 -1.04891347666492 -1.0275497514775 -1.2209 -0.9506 3176274 PK04_100163 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I04 compound treatment -0.323 -0.335 -0.29 -0.545 -0.676 -0.37 -1.045 -1.05191347666492 -1.03048864903484 -0.9759 -0.8614 3176679 PK04_100164 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I05 mock treatment 0.148 0.136 0.12 -0.067 -0.198 -0.11 -0.238 -0.244913476664919 -0.239925206110133 -0.1344 -0.4664 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I06 mock treatment -0.6 -0.612 -0.52 0.028 -0.103 -0.06 0.103 0.0960865233350812 0.0941294829076168 -0.2805 -0.5247 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I07 compound treatment 0.156 0.144 0.12 -0.22 -0.351 -0.19 -0.333 -0.339913476664919 -0.332990295425929 -0.233 -0.576 3052930 PK04_100165 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I08 compound treatment -0.655 -0.667 -0.57 -0.875 -1.01 -0.56 -1.333 -1.33991347666492 -1.31262281453956 -1.408 -0.9171 3176444 PK04_100166 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I09 compound treatment -1.25 -1.26 -1.08 0.176 0.0452 0.02 -1.222 -1.22891347666492 -1.20388360491795 -1.3036 -0.8063 3052697 PK04_100167 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I10 compound treatment -1.6 -1.61 -1.38 -0.611 -0.742 -0.41 -1.731 -1.73791347666492 -1.70251655714679 -2.0154 -0.9044 3176731 PK04_100168 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I11 compound treatment -0.042 -0.0539 -0.05 -0.047 -0.178 -0.1 -0.576 -0.582913476664919 -0.571040997570542 -0.413 -0.7106 3052535 PK04_100169 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I12 compound treatment -0.806 -0.818 -0.7 -1.395 -1.53 -0.84 -1.045 -1.05191347666492 -1.03048864903484 -1.4856 -0.9877 3176198 PK04_100170 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I13 compound treatment -1.192 -1.2 -1.03 -0.75 -0.881 -0.49 -0.273 -0.279913476664919 -0.27421234427911 -1.0337 -0.8825 3176119 PK04_100171 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I14 compound treatment -0.429 -0.441 -0.38 0.226 0.0952 0.05 -0.273 -0.279913476664919 -0.27421234427911 -0.3456 -0.7367 3176442 PK04_100172 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I15 compound treatment -0.97 -0.982 -0.84 0.219 0.0882 0.05 -1.0 -1.00691347666492 -0.986405185674724 -1.0261 -0.7916 3176566 PK04_100173 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I16 compound treatment 0.167 0.155 0.13 -0.375 -0.506 -0.28 -0.846 -0.852913476664919 -0.835541777731224 -0.5672 -0.6366 3052844 PK04_100174 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I17 compound treatment -0.759 -0.771 -0.66 -0.057 -0.188 -0.1 -1.318 -1.32491347666492 -1.29792832675286 -1.1898 -0.8153 3176781 PK04_100175 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I18 compound treatment -0.185 -0.197 -0.17 0.361 0.23 0.13 -0.48 -0.486913476664919 -0.476996275735633 -0.2991 -0.5735 3052891 PK04_100176 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I19 compound treatment -0.097 -0.109 -0.09 -0.742 -0.873 -0.48 -0.351 -0.357913476664919 -0.350623680769974 -0.5347 -0.8859 3052840 PK04_100177 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I20 compound treatment -0.222 -0.234 -0.2 -1.667 -1.8 -0.99 -1.444 -1.45091347666492 -1.42136202416118 -1.5097 -0.8648 3174821 PK04_100178 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I21 mock treatment 0.219 0.207 0.18 -0.568 -0.699 -0.39 -0.076 -0.0829134766649187 -0.081224738013724 -0.1676 -0.3875 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I22 mock treatment -0.222 -0.234 -0.2 -0.636 -0.767 -0.42 -0.48 -0.486913476664919 -0.476996275735633 -0.6355 -0.9504 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I23 compound treatment -0.628 -0.64 -0.55 -0.05 -0.181 -0.1 -0.371 -0.377913476664919 -0.370216331152247 -0.5873 -0.8791 3176670 PK04_100179 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 I24 compound treatment -0.68 -0.692 -0.59 0.851 0.72 0.4 -0.059 -0.0659134766649187 -0.0645709851887922 -0.1491 -0.2082 3176728 PK04_100180 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J01 compound treatment -0.081 -0.0929 -0.08 -1.0 -1.13 -0.62 -0.864 -0.870913476664919 -0.853175163075269 -0.8992 -0.8479 3176783 PK04_100181 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J02 compound treatment -0.886 -0.898 -0.77 -0.667 -0.798 -0.44 -1.2 -1.20691347666492 -1.18233168949745 -1.3804 -0.9346 3176448 PK04_100182 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J03 compound treatment -0.725 -0.737 -0.63 -0.514 -0.645 -0.36 -0.615 -0.621913476664919 -0.609246665815974 -0.9213 -0.9737 3176047 PK04_100183 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J04 compound treatment -2.091 -2.1 -1.8 -0.714 -0.845 -0.47 -1.269 -1.27591347666492 -1.24992633331629 -2.0293 -0.9063 3176269 PK04_100184 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J05 mock treatment -0.581 -0.593 -0.51 0.25 0.119 0.07 -0.038 -0.0449134766649187 -0.0439987022874059 -0.2801 -0.5458 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J06 mock treatment 0.034 0.0221 0.02 -0.636 -0.767 -0.42 -0.333 -0.339913476664919 -0.332990295425929 -0.426 -0.7899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J07 compound treatment -1.242 -1.25 -1.07 -0.351 -0.482 -0.27 -1.448 -1.45491347666492 -1.42528055423763 -1.5956 -0.8848 3176635 PK04_100185 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J08 compound treatment 0.73 0.718 0.61 -1.079 -1.21 -0.67 -1.143 -1.14991347666492 -1.12649263590797 -0.6819 -0.4713 3176114 PK04_100186 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J09 compound treatment -0.909 -0.921 -0.79 0.368 0.237 0.13 -1.31 -1.31691347666492 -1.29009126659995 -1.1238 -0.7407 3175966 PK04_100187 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J10 compound treatment -0.579 -0.591 -0.51 -0.158 -0.289 -0.16 -0.769 -0.775913476664919 -0.760110073759474 -0.8227 -0.8879 3052757 PK04_100188 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J11 compound treatment 0.306 0.294 0.25 -0.783 -0.914 -0.51 0.179 0.172086523335081 0.168581554360253 -0.049 -0.0833 3174819 PK04_100189 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J12 compound treatment -1.28 -1.29 -1.1 -0.161 -0.292 -0.16 0.12 0.113086523335081 0.110783235732549 -0.6669 -0.5945 3176738 PK04_100190 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J13 compound treatment -1.839 -1.85 -1.58 -1.29 -1.42 -0.79 -1.478 -1.48491347666492 -1.45466952981104 -2.2069 -0.9643 3176380 PK04_100191 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J14 compound treatment -1.075 -1.09 -0.93 -0.625 -0.756 -0.42 -1.292 -1.29891347666492 -1.27245788125591 -1.5124 -0.9278 3176199 PK04_100192 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J15 compound treatment 0.432 0.42 0.36 -0.386 -0.517 -0.29 0.241 0.234086523335081 0.229318770545299 0.1749 0.3409 3176623 PK04_100193 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J16 compound treatment -1.439 -1.45 -1.24 -0.794 -0.925 -0.51 -1.154 -1.16091347666492 -1.13726859361822 -1.6679 -0.9483 3176632 PK04_100194 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J17 compound treatment 0.372 0.36 0.31 1.022 0.891 0.49 0.71 0.703086523335081 0.688766422009594 0.8568 0.9539 3052795 PK04_100195 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J18 compound treatment -0.621 -0.633 -0.54 -0.125 -0.256 -0.14 -0.519 -0.525913476664919 -0.515201943981065 -0.6915 -0.9094 3052636 PK04_100196 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J19 compound treatment -0.743 -0.755 -0.65 0.333 0.202 0.11 -1.179 -1.18591347666492 -1.16175940659606 -0.9789 -0.734 3052591 PK04_100197 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J20 compound treatment -0.429 -0.441 -0.38 -0.431 -0.562 -0.31 -0.741 -0.747913476664919 -0.732680363224292 -0.8199 -0.9312 3176629 PK04_100198 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J21 mock treatment -0.345 -0.357 -0.31 -0.625 -0.756 -0.42 -0.552 -0.558913476664919 -0.547529817111815 -0.7334 -0.9737 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J22 mock treatment 0.205 0.193 0.17 -0.289 -0.42 -0.23 -0.25 -0.256913476664919 -0.251680796339497 -0.1839 -0.4839 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J23 compound treatment 0.62 0.608 0.52 -0.913 -1.04 -0.58 0.514 0.507086523335081 0.496758448263321 0.254 0.2755 3176776 PK04_100199 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 J24 compound treatment -1.263 -1.27 -1.09 -0.25 -0.381 -0.21 -0.385 -0.391913476664919 -0.383931186419838 -0.9725 -0.8279 3052544 PK04_100200 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K01 compound treatment -0.871 -0.883 -0.75 -0.667 -0.798 -0.44 -0.935 -0.941913476664919 -0.922729071932337 -1.2231 -0.9623 3176739 PK04_100201 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K02 compound treatment -1.062 -1.07 -0.92 -0.724 -0.855 -0.47 -0.552 -0.558913476664919 -0.547529817111815 -1.119 -0.9574 3176042 PK04_100202 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K03 compound treatment -1.625 -1.64 -1.4 0.171 0.0402 0.02 -0.909 -0.915913476664919 -0.897258626435383 -1.3133 -0.7899 3052528 PK04_100203 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K04 compound treatment -1.407 -1.42 -1.21 -0.526 -0.657 -0.36 -0.111 -0.117913476664919 -0.115511876182701 -0.9767 -0.7681 3176564 PK04_100204 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K05 compound treatment -0.697 -0.709 -0.61 -1.95 -2.08 -1.15 -0.774 -0.780913476664919 -0.765008236355042 -1.4555 -0.965 3176329 PK04_100205 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K06 compound treatment -0.862 -0.874 -0.75 0.306 0.175 0.1 -1.556 -1.56291347666492 -1.53108086630191 -1.2595 -0.7381 3052588 PK04_100206 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K07 mock treatment 0.333 0.321 0.27 -0.562 -0.693 -0.38 0.966 0.959086523335081 0.939552346902685 0.4799 0.4566 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K08 mock treatment -0.217 -0.229 -0.2 0.125 -0.00581 0.0 0.346 0.339086523335081 0.33218018505223 0.0769 0.1996 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K09 compound treatment -0.935 -0.947 -0.81 -0.25 -0.381 -0.21 -0.964 -0.970913476664919 -0.951138414986633 -1.1381 -0.8985 3176733 PK04_100207 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K10 compound treatment -1.531 -1.54 -1.32 -0.432 -0.563 -0.31 -0.71 -0.716913476664919 -0.702311755131769 -1.3467 -0.8822 3052589 PK04_100208 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K11 compound treatment -1.194 -1.21 -1.03 -1.237 -1.37 -0.76 -1.63 -1.63691347666492 -1.60357367271631 -1.9576 -0.9545 3052651 PK04_100209 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K12 compound treatment -1.306 -1.32 -1.13 -0.581 -0.712 -0.39 -1.128 -1.13491347666492 -1.11179814812127 -1.5196 -0.9316 3176507 PK04_100210 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K13 compound treatment -1.333 -1.34 -1.15 -0.69 -0.821 -0.45 -1.636 -1.64291347666492 -1.609451467831 -1.855 -0.9141 3052706 PK04_100211 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K14 compound treatment -0.687 -0.699 -0.6 -0.4 -0.531 -0.29 -0.4 -0.406913476664919 -0.398625674206542 -0.7445 -0.9595 3175959 PK04_100212 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K15 mock treatment -0.697 -0.709 -0.61 0.158 0.0272 0.02 -0.267 -0.273913476664919 -0.268334549164429 -0.4962 -0.7484 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K16 mock treatment -0.484 -0.496 -0.42 0.317 0.186 0.1 0.167 0.160086523335081 0.15682596413089 -0.0949 -0.2046 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K17 compound treatment 0.032 0.0201 0.02 -0.514 -0.645 -0.36 0.0 -0.00691347666491874 -0.00677266656108768 -0.1997 -0.5597 3174817 PK04_100213 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K18 compound treatment -0.828 -0.84 -0.72 -0.812 -0.943 -0.52 -0.552 -0.558913476664919 -0.547529817111815 -1.0316 -0.9894 3176725 PK04_100214 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K19 compound treatment 0.086 0.0741 0.06 0.69 0.559 0.31 0.419 0.412086523335081 0.403693358947526 0.4481 0.8746 3052537 PK04_100215 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K20 compound treatment -0.25 -0.262 -0.22 -0.361 -0.492 -0.27 -0.577 -0.583913476664919 -0.572020630089656 -0.6165 -0.9177 3052596 PK04_100216 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K21 compound treatment -1.5 -1.51 -1.29 -0.412 -0.543 -0.3 -0.806 -0.812913476664919 -0.796356476966678 -1.3794 -0.8912 3176049 PK04_100217 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K22 compound treatment -1.806 -1.82 -1.55 -0.927 -1.06 -0.58 -0.636 -0.642913476664919 -0.62981894871736 -1.5986 -0.9 3052637 PK04_100218 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K23 mock treatment 0.286 0.274 0.23 -0.159 -0.29 -0.16 -0.25 -0.256913476664919 -0.251680796339497 -0.1024 -0.27 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 K24 mock treatment -0.692 -0.704 -0.6 -0.365 -0.496 -0.27 -0.605 -0.611913476664919 -0.599450340624837 -0.8518 -0.9543 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L01 compound treatment -1.545 -1.56 -1.33 -0.098 -0.229 -0.13 -0.207 -0.213913476664919 -0.20955659801761 -0.9626 -0.7112 3052595 PK04_100219 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L02 compound treatment -1.216 -1.23 -1.05 -1.514 -1.64 -0.91 -1.231 -1.23791347666492 -1.21270029758997 -1.8311 -0.9932 3176046 PK04_100220 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L03 compound treatment -0.244 -0.256 -0.22 1.415 1.28 0.59 -0.316 -0.322913476664919 -0.316336542600997 0.0331 0.0469 3052585 PK04_100221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L04 compound treatment -0.791 -0.803 -0.69 -0.455 -0.586 -0.32 -1.367 -1.37391347666492 -1.34593032018943 -1.3603 -0.8804 3176734 PK04_100222 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L05 compound treatment -1.824 -1.84 -1.57 0.279 0.148 0.08 -1.242 -1.24891347666492 -1.22347625530022 -1.5654 -0.7859 3176688 PK04_100223 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L06 compound treatment -0.455 -0.467 -0.4 -0.386 -0.517 -0.29 -0.548 -0.554913476664919 -0.54361128703536 -0.7092 -0.9683 3176372 PK04_100224 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L07 mock treatment -0.275 -0.287 -0.25 0.2 0.0692 0.04 0.258 0.251086523335081 0.24597252337023 0.0225 0.0643 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L08 mock treatment 0.0 -0.0119 -0.01 0.091 -0.0398 -0.02 -0.357 -0.363913476664919 -0.356501475884656 -0.2244 -0.628 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L09 compound treatment -0.556 -0.568 -0.49 0.745 0.614 0.34 0.9 0.893086523335081 0.874896600641185 0.4207 0.3982 3176559 PK04_100225 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L10 compound treatment -1.73 -1.74 -1.49 -1.375 -1.51 -0.83 -0.886 -0.892913476664919 -0.874727078495769 -1.8454 -0.9625 3052527 PK04_100226 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L11 compound treatment -1.056 -1.07 -0.91 1.448 1.32 0.6 1.409 1.40208652333508 1.14948985003332 0.4828 0.3045 3176432 PK04_100227 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L12 compound treatment -0.233 -0.245 -0.21 0.042 -0.0888 -0.05 -1.136 -1.14291347666492 -1.11963520827418 -0.7956 -0.6979 3176326 PK04_100228 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L13 compound treatment -0.733 -0.745 -0.64 -1.156 -1.29 -0.71 -0.25 -0.256913476664919 -0.251680796339497 -0.9236 -0.9355 3176737 PK04_100229 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L14 compound treatment -1.545 -1.56 -1.33 -0.514 -0.645 -0.36 -1.615 -1.62191347666492 -1.58887918492961 -1.8917 -0.8994 3175964 PK04_100230 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L15 mock treatment 0.028 0.0161 0.01 0.146 0.0152 0.01 0.971 0.964086523335081 0.944450509498253 0.5581 0.5908 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L16 mock treatment -0.437 -0.449 -0.38 0.162 0.0312 0.02 -0.548 -0.554913476664919 -0.54361128703536 -0.5255 -0.7894 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L17 compound treatment -1.947 -1.96 -1.67 -0.32 -0.451 -0.25 -2.0 -2.00691347666492 -1.96603770478836 -2.246 -0.8656 3176787 PK04_100231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L18 compound treatment -1.286 -1.3 -1.11 -1.171 -1.3 -0.72 -1.593 -1.59991347666492 -1.56732726950911 -1.961 -0.9562 3175960 PK04_100232 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L19 compound treatment -0.929 -0.941 -0.8 -0.068 -0.199 -0.11 -0.931 -0.937913476664919 -0.918810541855883 -1.0584 -0.8632 3176273 PK04_100233 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L20 compound treatment 0.065 0.0531 0.05 -0.237 -0.368 -0.2 -1.367 -1.37391347666492 -1.34593032018943 -0.8682 -0.6375 3052882 PK04_100234 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L21 compound treatment 0.571 0.559 0.48 0.082 -0.0488 -0.03 0.214 0.207086523335081 0.20286869252923 0.3776 0.726 3176053 PK04_100235 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L22 compound treatment -2.059 -2.07 -1.77 -1.886 -2.02 -1.11 -1.6 -1.60691347666492 -1.57418469714291 -2.5747 -0.9833 3052696 PK04_100236 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L23 mock treatment 1.0 0.988 0.84 0.19 0.0592 0.03 0.289 0.282086523335081 0.276341131462753 0.6663 0.749 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 L24 mock treatment -0.833 -0.845 -0.72 0.0 -0.131 -0.07 -0.324 -0.330913476664919 -0.324173602753906 -0.646 -0.8124 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M01 compound treatment -0.6 -0.612 -0.52 0.048 -0.0828 -0.05 -0.773 -0.779913476664919 -0.764028603835928 -0.7696 -0.8301 3176052 PK04_100237 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M02 compound treatment -1.462 -1.47 -1.26 -0.143 -0.274 -0.15 -0.238 -0.244913476664919 -0.239925206110133 -0.9535 -0.7381 3176323 PK04_100238 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M03 compound treatment -0.679 -0.691 -0.59 0.367 0.236 0.13 -0.304 -0.310913476664919 -0.304580952371633 -0.4416 -0.6519 3176206 PK04_100239 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M04 compound treatment -0.2 -0.212 -0.18 0.111 -0.0198 -0.01 -0.75 -0.756913476664919 -0.741497055896315 -0.539 -0.7061 3052883 PK04_100240 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M05 compound treatment -0.69 -0.702 -0.6 -0.286 -0.417 -0.23 -1.5 -1.50691347666492 -1.47622144523154 -1.3318 -0.8271 3052744 PK04_100241 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M06 compound treatment -0.792 -0.804 -0.69 -0.406 -0.537 -0.3 -0.269 -0.275913476664919 -0.270293814202656 -0.7242 -0.9098 3176505 PK04_100242 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M07 compound treatment -0.355 -0.367 -0.31 -0.293 -0.424 -0.23 -1.1 -1.10691347666492 -1.08436843758609 -0.9424 -0.8174 3176434 PK04_100243 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M08 compound treatment -0.516 -0.528 -0.45 -0.129 -0.26 -0.14 -1.385 -1.39191347666492 -1.36356370553347 -1.1308 -0.7833 3176729 PK04_100244 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M09 mock treatment -0.517 -0.529 -0.45 0.235 0.104 0.06 -0.333 -0.339913476664919 -0.332990295425929 -0.4201 -0.7442 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M10 mock treatment 0.143 0.131 0.11 -0.167 -0.298 -0.16 -0.5 -0.506913476664919 -0.496588926117906 -0.317 -0.5925 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M11 compound treatment -0.524 -0.536 -0.46 -0.275 -0.406 -0.22 -0.793 -0.799913476664919 -0.783621254218201 -0.8465 -0.9053 3052590 PK04_100245 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M12 compound treatment -1.068 -1.08 -0.92 0.196 0.0652 0.04 -0.697 -0.703913476664919 -0.689576532383292 -0.9104 -0.7896 3176565 PK04_100246 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M13 mock treatment -0.042 -0.0539 -0.05 0.333 0.202 0.11 0.048 0.0410865233350813 0.0402496943563668 0.0612 0.4801 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M14 mock treatment 0.038 0.0261 0.02 -0.321 -0.452 -0.25 -0.2 -0.206913476664919 -0.202699170383815 -0.2483 -0.7702 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M15 compound treatment -0.839 -0.851 -0.73 -0.548 -0.679 -0.38 -0.87 -0.876913476664919 -0.859052958189951 -1.1326 -0.9545 3176508 PK04_100247 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M16 compound treatment 0.29 0.278 0.24 -0.586 -0.717 -0.4 0.542 0.535086523335081 0.524188158798503 0.2112 0.3023 3052587 PK04_100248 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M17 compound treatment -1.036 -1.05 -0.9 -1.259 -1.39 -0.77 -0.429 -0.435913476664919 -0.427035017260838 -1.2073 -0.962 3052643 PK04_100249 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M18 compound treatment -0.37 -0.382 -0.33 -0.219 -0.35 -0.19 -0.44 -0.446913476664919 -0.437810974971088 -0.5529 -0.9543 3176777 PK04_100250 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M19 compound treatment -0.548 -0.56 -0.48 -0.294 -0.425 -0.23 -0.308 -0.314913476664919 -0.308499482448088 -0.5901 -0.9579 3052583 PK04_100251 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M20 compound treatment -0.613 -0.625 -0.53 -0.071 -0.202 -0.11 -0.5 -0.506913476664919 -0.496588926117906 -0.6596 -0.8938 3052586 PK04_100252 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M21 compound treatment -0.767 -0.779 -0.67 -0.355 -0.486 -0.27 0.115 0.108086523335081 0.10588507313698 -0.4784 -0.6591 3052593 PK04_100253 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M22 compound treatment 0.143 0.131 0.11 0.773 0.642 0.35 0.8 0.793086523335081 0.776933348729821 0.7182 0.8337 3176374 PK04_100254 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M23 compound treatment -1.024 -1.04 -0.89 -0.333 -0.464 -0.26 -0.5 -0.506913476664919 -0.496588926117906 -0.9461 -0.9033 3052699 PK04_100255 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 M24 compound treatment -0.531 -0.543 -0.46 -0.364 -0.495 -0.27 -0.121 -0.127913476664919 -0.125308201373838 -0.4982 -0.9007 3176628 PK04_100256 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N01 compound treatment -0.457 -0.469 -0.4 0.184 0.0532 0.03 -0.308 -0.314913476664919 -0.308499482448088 -0.3926 -0.7748 3052530 PK04_100257 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N02 compound treatment -0.447 -0.459 -0.39 -0.76 -0.891 -0.49 -1.16 -1.16691347666492 -1.14314638873291 -1.1708 -0.8971 3176510 PK04_100258 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N03 compound treatment -0.156 -0.168 -0.14 -0.525 -0.656 -0.36 0.152 0.145086523335081 0.142131476344185 -0.2101 -0.5063 3052646 PK04_100259 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N04 compound treatment -0.973 -0.985 -0.84 -0.727 -0.858 -0.47 -1.111 -1.11791347666492 -1.09514439529634 -1.3922 -0.9532 3176040 PK04_100260 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N05 compound treatment -1.742 -1.75 -1.5 -0.265 -0.396 -0.22 -0.429 -0.435913476664919 -0.427035017260838 -1.2387 -0.7867 3052838 PK04_100261 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N06 compound treatment -1.194 -1.21 -1.03 -0.195 -0.326 -0.18 -1.148 -1.15491347666492 -1.13139079850354 -1.3525 -0.8775 3176263 PK04_100262 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N07 compound treatment -0.97 -0.982 -0.84 -0.935 -1.07 -0.59 -1.185 -1.19191347666492 -1.16763720171075 -1.4989 -0.9645 3176511 PK04_100263 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N08 compound treatment -1.0 -1.01 -0.87 -0.257 -0.388 -0.21 -1.037 -1.04391347666492 -1.02265158888193 -1.2137 -0.8947 3052644 PK04_100264 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N09 mock treatment -0.094 -0.106 -0.09 0.083 -0.0478 -0.03 -0.4 -0.406913476664919 -0.398625674206542 -0.2977 -0.7267 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N10 mock treatment 0.059 0.0471 0.04 -0.135 -0.266 -0.15 -0.385 -0.391913476664919 -0.383931186419838 -0.2832 -0.6857 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N11 compound treatment 0.566 0.554 0.47 -0.15 -0.281 -0.16 0.677 0.670086523335081 0.656438548878844 0.563 0.6829 3052880 PK04_100265 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N12 compound treatment -0.255 -0.267 -0.23 -0.885 -1.02 -0.56 -0.931 -0.937913476664919 -0.918810541855883 -0.9863 -0.8961 3176732 PK04_100266 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N13 mock treatment -0.387 -0.399 -0.34 -1.321 -1.45 -0.8 -0.409 -0.415913476664919 -0.407442366878565 -0.8954 -0.9304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N14 mock treatment -0.606 -0.618 -0.53 0.412 0.281 0.16 -0.304 -0.310913476664919 -0.304580952371633 -0.3912 -0.6216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N15 compound treatment -0.239 -0.251 -0.21 1.55 1.42 0.62 0.488 0.481086523335081 0.471288002766367 0.5072 0.6269 3052703 PK04_100267 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N16 compound treatment -1.571 -1.58 -1.35 -1.286 -1.42 -0.78 -1.517 -1.52391347666492 -1.49287519805647 -2.0954 -0.9693 3176120 PK04_100268 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N17 compound treatment -1.028 -1.04 -0.89 1.143 1.01 0.52 -0.828 -0.834913476664919 -0.817908392387178 -0.6833 -0.519 3052843 PK04_100269 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N18 compound treatment -0.321 -0.333 -0.28 1.111 0.98 0.51 -0.52 -0.526913476664919 -0.516181576500178 -0.1654 -0.2114 3176116 PK04_100270 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N19 compound treatment -0.015 -0.0269 -0.02 -0.619 -0.75 -0.41 -0.781 -0.787913476664919 -0.771865663988837 -0.6981 -0.7966 3176319 PK04_100271 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N20 compound treatment -1.286 -1.3 -1.11 -0.267 -0.398 -0.22 -0.333 -0.339913476664919 -0.332990295425929 -0.9599 -0.8139 3052797 PK04_100272 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N21 compound treatment -0.966 -0.978 -0.84 0.097 -0.0338 -0.02 -1.214 -1.22091347666492 -1.19604654476504 -1.1841 -0.8113 3052581 PK04_100273 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N22 compound treatment -0.833 -0.845 -0.72 -0.604 -0.735 -0.41 -1.185 -1.19191347666492 -1.16763720171075 -1.3257 -0.9259 3176118 PK04_100274 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N23 compound treatment 0.154 0.142 0.12 -0.711 -0.842 -0.47 0.296 0.289086523335081 0.283198559096549 -0.0349 -0.0626 3176207 PK04_100275 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 N24 compound treatment -0.524 -0.536 -0.46 0.115 -0.0158 -0.01 -0.343 -0.349913476664919 -0.342786620617065 -0.4675 -0.8169 3176266 PK04_100276 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O01 compound treatment -0.321 -0.333 -0.28 -2.033 -2.16 -1.2 -0.839 -0.845913476664919 -0.828684350097428 -1.3332 -0.8993 3176687 PK04_100277 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O02 compound treatment -0.9 -0.912 -0.78 -1.424 -1.55 -0.86 -0.966 -0.972913476664919 -0.95309768002486 -1.4965 -0.9967 3176323 PK04_100278 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O03 compound treatment -1.118 -1.13 -0.97 -1.424 -1.55 -0.86 -1.118 -1.12491347666492 -1.10200182293013 -1.6901 -0.9949 3176438 PK04_100279 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O04 compound treatment -1.355 -1.37 -1.17 -0.619 -0.75 -0.41 0.383 0.376086523335081 0.368426588259435 -0.7013 -0.5421 3176117 PK04_100280 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O05 compound treatment -0.581 -0.593 -0.51 -1.564 -1.69 -0.94 -0.607 -0.613913476664919 -0.601409605663065 -1.1807 -0.9653 3176384 PK04_100281 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O06 compound treatment -1.419 -1.43 -1.22 -1.714 -1.84 -1.02 -1.517 -1.52391347666492 -1.49287519805647 -2.1569 -0.9881 3052695 PK04_100282 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O07 compound treatment -0.273 -0.285 -0.24 -0.754 -0.885 -0.49 -0.091 -0.0979134766649187 -0.0959192258004286 -0.4783 -0.8624 3052929 PK04_100283 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O08 compound treatment -0.591 -0.603 -0.52 -0.71 -0.841 -0.46 -1.346 -1.35291347666492 -1.32535803728804 -1.3311 -0.8897 3052798 PK04_100284 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O09 compound treatment -1.0 -1.01 -0.87 -0.432 -0.563 -0.31 -0.793 -0.799913476664919 -0.783621254218201 -1.1315 -0.9367 3176509 PK04_100285 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O10 compound treatment -1.583 -1.59 -1.36 -0.717 -0.848 -0.47 -0.472 -0.478913476664919 -0.469159215582724 -1.3287 -0.8763 3176681 PK04_100286 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O11 mock treatment -0.892 -0.904 -0.77 0.07 -0.0608 -0.03 -0.467 -0.473913476664919 -0.464261052987156 -0.7337 -0.8132 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O12 mock treatment -0.326 -0.338 -0.29 -0.737 -0.868 -0.48 -0.878 -0.884913476664919 -0.86689001834286 -0.9442 -0.9149 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O13 compound treatment -0.5 -0.512 -0.44 -1.794 -1.92 -1.06 -1.147 -1.15391347666492 -1.13041116598443 -1.5195 -0.9422 3176682 PK04_100287 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O14 compound treatment -1.655 -1.67 -1.43 -0.229 -0.36 -0.2 -1.571 -1.57791347666492 -1.54577535408861 -1.8302 -0.8666 3176320 PK04_100288 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O15 compound treatment -1.405 -1.42 -1.21 -0.767 -0.898 -0.5 -1.194 -1.20091347666492 -1.17645389438277 -1.6652 -0.946 3176268 PK04_100289 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O16 compound treatment -1.286 -1.3 -1.11 -1.27 -1.4 -0.77 -0.424 -0.430913476664919 -0.422136854665269 -1.3314 -0.9393 3176373 PK04_100290 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O17 compound treatment 1.523 1.51 1.03 -0.615 -0.746 -0.41 1.206 1.19908652333508 1.06933567090996 0.9768 0.6326 3052700 PK04_100291 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O18 compound treatment -0.581 -0.593 -0.51 -0.415 -0.546 -0.3 -0.607 -0.613913476664919 -0.601409605663065 -0.8141 -0.9663 3176275 PK04_100292 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O19 compound treatment -0.545 -0.557 -0.48 -2.0 -2.13 -1.18 -0.323 -0.329913476664919 -0.323193970234792 -1.1414 -0.8708 3052887 PK04_100293 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O20 compound treatment -0.593 -0.605 -0.52 -0.211 -0.342 -0.19 -1.036 -1.04291347666492 -1.02167195636281 -0.9975 -0.8595 3176039 PK04_100294 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O21 compound treatment -1.032 -1.04 -0.89 -0.675 -0.806 -0.45 -0.788 -0.794913476664919 -0.778723091622633 -1.222 -0.9657 3176637 PK04_100295 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O22 compound treatment -1.781 -1.79 -1.53 -1.39 -1.52 -0.84 -0.361 -0.367913476664919 -0.36042000596111 -1.5784 -0.8842 3176115 PK04_100296 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O23 compound treatment -0.842 -0.854 -0.73 -1.395 -1.53 -0.84 -1.821 -1.82791347666492 -1.79068348386702 -1.9422 -0.9206 3052755 PK04_100297 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 O24 compound treatment -0.512 -0.524 -0.45 0.167 0.0362 0.02 -0.52 -0.526913476664919 -0.516181576500178 -0.5451 -0.7972 3176443 PK04_100298 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P01 compound treatment -1.5 -1.51 -1.29 -0.618 -0.749 -0.41 -0.407 -0.413913476664919 -0.405483101840338 -1.2194 -0.8608 3052698 PK04_100299 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P02 compound treatment -0.658 -0.67 -0.57 -0.206 -0.337 -0.19 -1.808 -1.81491347666492 -1.77794826111854 -1.4647 -0.7802 3176634 PK04_100300 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccc(I)cc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P03 compound treatment 0.02 0.00813 0.01 -1.489 -1.62 -0.9 -1.275 -1.28191347666492 -1.25580412843097 -1.2378 -0.8026 3174820 PK04_100301 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P04 compound treatment -1.676 -1.69 -1.44 -0.738 -0.869 -0.48 -1.486 -1.49291347666492 -1.46250658996395 -1.9549 -0.9264 3052597 PK04_100302 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P05 compound treatment -0.85 -0.862 -0.74 0.262 0.131 0.07 -1.966 -1.97291347666492 -1.9327301991385 -1.4995 -0.7245 3176270 PK04_100303 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P06 compound treatment -0.727 -0.739 -0.63 -0.149 -0.28 -0.15 -0.857 -0.863913476664919 -0.846317735441474 -0.9427 -0.8831 3176677 PK04_100304 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P07 compound treatment -1.333 -1.34 -1.15 -1.0 -1.13 -0.62 -1.533 -1.53991347666492 -1.50854931836229 -1.8957 -0.9492 3176122 PK04_100305 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@@H]6N7[C@H]([C@H](C(=O)OCC=C)[C@@]68C(=O)Nc9ccccc98)C(=O)O[C@H]([C@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P08 compound treatment -1.212 -1.22 -1.05 -1.711 -1.84 -1.02 -1.686 -1.69291347666492 -1.65843309378668 -2.1494 -0.9728 3052701 PK04_100306 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P09 compound treatment -0.618 -0.63 -0.54 0.932 0.801 0.44 -1.312 -1.31891347666492 -1.29205053163818 -0.8013 -0.5458 3175972 PK04_100307 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P10 compound treatment -1.205 -1.22 -1.04 -1.902 -2.03 -1.12 -1.258 -1.26491347666492 -1.23915037560604 -1.9648 -0.9974 3052830 PK04_100308 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P11 mock treatment -1.059 -1.07 -0.92 -0.558 -0.689 -0.38 -1.132 -1.13891347666492 -1.11571667819772 -1.3926 -0.9329 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P12 mock treatment -0.676 -0.688 -0.59 -0.023 -0.154 -0.09 -0.086 -0.0929134766649187 -0.0910210632048604 -0.4412 -0.7339 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P13 compound treatment -0.971 -0.983 -0.84 0.737 0.606 0.33 0.361 0.354086523335081 0.346874672838935 -0.0915 -0.0945 3052541 PK04_100309 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P14 compound treatment -1.825 -1.84 -1.57 -1.293 -1.42 -0.79 -1.259 -1.26591347666492 -1.24013000812516 -2.0771 -0.9659 3052545 PK04_100310 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P15 compound treatment -2.028 -2.04 -1.74 -1.806 -1.94 -1.07 -2.065 -2.07191347666492 -2.02971381853075 -2.7969 -0.9704 3176381 PK04_100311 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P16 compound treatment -1.844 -1.86 -1.59 -1.066 -1.2 -0.66 -1.773 -1.77991347666492 -1.74366112294956 -2.3048 -0.9412 3052789 PK04_100312 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P17 compound treatment -0.357 -0.369 -0.32 0.283 0.152 0.08 -0.535 -0.541913476664919 -0.530876064286883 -0.44 -0.7061 3052890 PK04_100313 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P18 compound treatment -1.114 -1.13 -0.96 -1.756 -1.89 -1.04 -1.971 -1.97791347666492 -1.93762836173406 -2.2765 -0.9479 3176779 PK04_100314 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P19 compound treatment -1.2 -1.21 -1.04 -0.917 -1.05 -0.58 -1.552 -1.55891347666492 -1.52716233622545 -1.8143 -0.938 3052876 PK04_100315 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P20 compound treatment -1.622 -1.63 -1.4 -1.182 -1.31 -0.73 -1.604 -1.61091347666492 -1.57810322721936 -2.1366 -0.9585 3176264 PK04_100316 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P21 compound treatment -1.081 -1.09 -0.93 -0.413 -0.544 -0.3 -1.091 -1.09791347666492 -1.07555174491406 -1.334 -0.9161 3052692 PK04_100317 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P22 compound treatment -1.195 -1.21 -1.03 -1.436 -1.57 -0.87 -0.143 -0.149913476664919 -0.146860116794338 -1.1805 -0.8712 3176051 PK04_100318 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P23 compound treatment -2.171 -2.18 -1.87 -2.167 -2.3 -1.27 -0.564 -0.570913476664919 -0.559285407341178 -2.1337 -0.9174 3052754 PK04_100319 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@@H]5N6[C@H]([C@H](C(=O)OCC=C)[C@@]57C(=O)Nc8ccccc87)C(=O)O[C@H]([C@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2100 P24 compound treatment -0.542 -0.554 -0.47 -0.618 -0.749 -0.41 -0.781 -0.787913476664919 -0.771865663988837 -0.958 -0.9622 3176127 PK04_100320 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A01 compound treatment 0.8 0.788 0.67 0.407 0.276 0.15 -0.143 -0.149913476664919 -0.146860116794338 0.3924 0.5555 3188092 PK04_102001 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A02 compound treatment -0.7 -0.712 -0.61 -0.969 -1.1 -0.61 0.087 0.0800865233350813 0.0784553626017987 -0.6571 -0.7607 3188093 PK04_102002 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A03 compound treatment 0.167 0.155 0.13 0.387 0.256 0.14 0.042 0.0350865233350813 0.034371899241685 0.1782 0.9043 3069304 PK04_102003 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccccc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A04 compound treatment 0.419 0.407 0.35 0.483 0.352 0.19 -0.208 -0.214913476664919 -0.210536230536724 0.1918 0.4253 3188094 PK04_102004 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A05 compound treatment -0.81 -0.822 -0.7 0.0 -0.131 -0.07 0.067 0.0600865233350813 0.0588627122195259 -0.4135 -0.5833 3069305 PK04_102005 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A06 compound treatment 0.621 0.609 0.52 0.838 0.707 0.39 0.788 0.781086523335081 0.765177758500458 0.9681 0.9636 3188095 PK04_102006 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A07 compound treatment 0.061 0.0491 0.04 0.526 0.395 0.22 -0.615 -0.621913476664919 -0.609246665815974 -0.2014 -0.3105 3069306 PK04_102007 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A08 compound treatment 0.121 0.109 0.09 0.742 0.611 0.34 0.786 0.779086523335081 0.76321849346223 0.6895 0.821 3188096 PK04_102008 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(NC(=O)C)cc4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A09 compound treatment -0.133 -0.145 -0.12 0.194 0.0632 0.03 0.609 0.602086523335081 0.589823537579117 0.2892 0.479 3188097 PK04_102009 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A10 compound treatment 0.029 0.0171 0.01 1.118 0.987 0.52 0.714 0.707086523335081 0.692684952086048 0.7065 0.8176 3069307 PK04_102010 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A11 compound treatment -0.098 -0.11 -0.09 -0.28 -0.411 -0.23 0.29 0.283086523335081 0.277320763981867 -0.0252 -0.068 3188098 PK04_102011 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(c6ccccc63)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A12 compound treatment 0.548 0.536 0.46 0.257 0.126 0.07 -0.267 -0.273913476664919 -0.268334549164429 0.15 0.28 3069308 PK04_102012 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N(C=O)c5ccccc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A13 mock treatment 0.04 0.0281 0.02 -0.538 -0.669 -0.37 -0.526 -0.532913476664919 -0.52205937161486 -0.5009 -0.7826 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A14 mock treatment -0.067 -0.0789 -0.07 -0.64 -0.771 -0.43 -0.15 -0.156913476664919 -0.153717544428133 -0.3736 -0.816 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A15 compound treatment 0.034 0.0221 0.02 0.774 0.643 0.36 -0.348 -0.354913476664919 -0.347684783212633 0.0154 0.031 3188099 PK04_102013 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(c4ccccc43)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A16 compound treatment 1.029 1.02 0.86 1.0 0.869 0.48 0.448 0.441086523335081 0.432102702001821 1.022 0.9517 3188100 PK04_102014 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A17 compound treatment 1.172 1.16 0.92 1.765 1.63 0.66 1.304 1.29708652333508 1.10964331658525 1.5525 0.9798 3069309 PK04_102015 COc1ccc(cc1)C(=O)Nc2ccc3N(Cc4ccccc4)C(=O)[C@]5(O[C@H](CCO)[C@H]([C@@H]5C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A18 compound treatment -0.769 -0.781 -0.67 -0.059 -0.19 -0.1 -0.037 -0.0439134766649187 -0.0430190697682922 -0.4709 -0.6953 3188101 PK04_102016 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A19 compound treatment 3.867 3.86 1.41 0.674 0.543 0.3 -0.194 -0.200913476664919 -0.196821375269133 0.8759 0.6005 3069310 PK04_102017 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)COc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A20 compound treatment -0.176 -0.188 -0.16 -0.162 -0.293 -0.16 -0.613 -0.619913476664919 -0.607287400777746 -0.5368 -0.8275 3188102 PK04_102018 COc1ccc(cc1)C(=O)Nc2ccc3N(Cc4ccccc4)C(=O)[C@@]5(O[C@@H](CCO)[C@@H]([C@H]5C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A21 compound treatment -0.1 -0.112 -0.1 0.111 -0.0198 -0.01 -0.071 -0.0779134766649187 -0.0763265754181558 -0.1056 -0.8596 3188103 PK04_102019 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A22 compound treatment -0.054 -0.0659 -0.06 0.927 0.796 0.44 1.241 1.23408652333508 1.08410178772789 0.8474 0.7235 3069311 PK04_102020 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A23 compound treatment -1.056 -1.07 -0.91 -0.128 -0.259 -0.14 0.321 0.314086523335081 0.307689372074389 -0.4321 -0.4436 3188104 PK04_102021 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCOC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 A24 compound treatment -0.361 -0.373 -0.32 -0.1 -0.231 -0.13 -0.192 -0.198913476664919 -0.194862110230906 -0.3702 -0.9377 3188105 PK04_102022 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCOC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B01 compound treatment -0.531 -0.543 -0.46 -1.276 -1.41 -0.78 -1.043 -1.04991347666492 -1.02852938399661 -1.3107 -0.9565 3069350 PK04_102023 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B02 compound treatment -0.5 -0.512 -0.44 -1.0 -1.13 -0.62 -0.76 -0.766913476664919 -0.751293381087451 -1.0473 -0.978 3188106 PK04_102024 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B03 compound treatment 0.27 0.258 0.22 0.063 -0.0678 -0.04 -0.233 -0.239913476664919 -0.235027043514565 -0.0299 -0.0921 3069351 PK04_102025 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCCCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B04 compound treatment -1.333 -1.34 -1.15 -1.237 -1.37 -0.76 -0.697 -0.703913476664919 -0.689576532383292 -1.4985 -0.9735 3188107 PK04_102026 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B05 compound treatment -0.725 -0.737 -0.63 0.811 0.68 0.38 -0.355 -0.361913476664919 -0.354542210846428 -0.3515 -0.4313 3188221 PK04_102027 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B06 compound treatment -0.069 -0.0809 -0.07 -0.054 -0.185 -0.1 -0.111 -0.117913476664919 -0.115511876182701 -0.1656 -0.9799 3069352 PK04_102028 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B07 compound treatment -1.407 -1.42 -1.21 -0.528 -0.659 -0.36 -1.111 -1.11791347666492 -1.09514439529634 -1.543 -0.9215 3188222 PK04_102029 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B08 compound treatment -0.651 -0.663 -0.57 -0.5 -0.631 -0.35 -0.756 -0.762913476664919 -0.747374851010996 -0.96 -0.9594 3069353 PK04_102030 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(I)cc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B09 compound treatment -0.586 -0.598 -0.51 0.313 0.182 0.1 -0.815 -0.821913476664919 -0.805173169638701 -0.7019 -0.7319 3188223 PK04_102031 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B10 compound treatment -1.075 -1.09 -0.93 -0.245 -0.376 -0.21 -0.71 -0.716913476664919 -0.702311755131769 -1.062 -0.8975 3188224 PK04_102032 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B11 compound treatment 0.167 0.155 0.13 -0.242 -0.373 -0.21 -0.083 -0.0899134766649188 -0.0880821656475195 -0.0932 -0.358 3069354 PK04_102033 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B12 compound treatment -0.679 -0.691 -0.59 0.277 0.146 0.08 -1.022 -1.02891347666492 -1.00795710109522 -0.8764 -0.7483 3188225 PK04_102034 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCCCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B13 mock treatment -0.182 -0.194 -0.17 -0.852 -0.983 -0.54 -0.4 -0.406913476664919 -0.398625674206542 -0.6394 -0.9216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B14 mock treatment -0.154 -0.166 -0.14 0.438 0.307 0.17 0.136 0.129086523335081 0.126457356038367 0.0891 0.3498 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B15 compound treatment -0.457 -0.469 -0.4 -0.937 -1.07 -0.59 0.16 0.153086523335081 0.149968536497094 -0.4856 -0.6661 3188226 PK04_102035 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B16 compound treatment -1.5 -1.51 -1.29 -1.944 -2.07 -1.15 -1.065 -1.07191347666492 -1.05008129941711 -2.0146 -0.9963 3069355 PK04_102036 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B17 compound treatment -1.519 -1.53 -1.31 -0.333 -0.464 -0.26 -0.154 -0.160913476664919 -0.157636074504588 -0.9948 -0.7406 3188227 PK04_102037 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B18 compound treatment -0.786 -0.798 -0.68 -0.457 -0.588 -0.32 -0.286 -0.292913476664919 -0.286947567027588 -0.7471 -0.9243 3069356 PK04_102038 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(I)c5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B19 compound treatment -0.724 -0.736 -0.63 0.032 -0.0988 -0.05 -0.577 -0.583913476664919 -0.572020630089656 -0.7251 -0.8509 3188228 PK04_102039 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B20 compound treatment -0.053 -0.0649 -0.06 -0.233 -0.364 -0.2 -0.966 -0.972913476664919 -0.95309768002486 -0.6984 -0.7158 3188229 PK04_102040 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B21 compound treatment -0.429 -0.441 -0.38 -0.867 -0.998 -0.55 -0.615 -0.621913476664919 -0.609246665815974 -0.8878 -0.9819 3069357 PK04_102041 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6c3cc(C)cc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B22 compound treatment -1.326 -1.34 -1.14 -0.146 -0.277 -0.15 -0.548 -0.554913476664919 -0.54361128703536 -1.0627 -0.8329 3188230 PK04_102042 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(I)c6)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B23 compound treatment 0.108 0.0961 0.08 0.361 0.23 0.13 0.083 0.0760865233350813 0.0745368325253441 0.1639 0.9712 3069358 PK04_102043 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)COc8ccccc78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 B24 compound treatment -1.444 -1.46 -1.24 0.519 0.388 0.21 -1.25 -1.25691347666492 -1.23131331545313 -1.3058 -0.7402 3188231 PK04_102044 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(I)cc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C01 compound treatment -1.147 -1.16 -0.99 -1.303 -1.43 -0.79 -0.405 -0.411913476664919 -0.40352383680211 -1.2626 -0.9483 3188232 PK04_102045 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C02 compound treatment -0.028 -0.0399 -0.03 -0.273 -0.404 -0.22 0.973 0.966086523335081 0.94640977453648 0.3979 0.4089 3069359 PK04_102046 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)COc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C03 compound treatment -0.484 -0.496 -0.42 -0.418 -0.549 -0.3 -0.2 -0.206913476664919 -0.202699170383815 -0.5369 -0.96 3188233 PK04_102047 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(c6ccccc63)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C04 compound treatment -0.655 -0.667 -0.57 -0.515 -0.646 -0.36 -0.75 -0.756913476664919 -0.741497055896315 -0.9634 -0.9622 3188234 PK04_102048 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C05 compound treatment -0.686 -0.698 -0.6 -0.353 -0.484 -0.27 0.174 0.167086523335081 0.163683391764685 -0.4044 -0.5999 3069360 PK04_102049 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C06 compound treatment -0.613 -0.625 -0.53 0.171 0.0402 0.02 -1.036 -1.04291347666492 -1.02167195636281 -0.8855 -0.7679 3188235 PK04_102050 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C07 compound treatment -0.5 -0.512 -0.44 -0.593 -0.724 -0.4 -0.848 -0.854913476664919 -0.837501042769451 -0.9672 -0.9425 3069393 PK04_102051 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C08 compound treatment -0.594 -0.606 -0.52 0.237 0.106 0.06 -0.281 -0.287913476664919 -0.282049404432019 -0.4281 -0.7221 3188236 PK04_102052 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7ccccc7Oc8ccccc68 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C09 compound treatment 0.212 0.2 0.17 0.079 -0.0518 -0.03 0.3 0.293086523335081 0.287117089173003 0.248 0.7394 3069394 PK04_102053 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(C)c4c3cc(C)cc4Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C10 compound treatment -0.784 -0.796 -0.68 -0.407 -0.538 -0.3 0.167 0.160086523335081 0.15682596413089 -0.474 -0.6245 3188352 PK04_102054 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)COc6ccccc56)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C11 mock treatment -0.425 -0.437 -0.37 -0.767 -0.898 -0.5 -0.853 -0.859913476664919 -0.842399205365019 -0.9885 -0.9445 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C12 mock treatment -1.053 -1.06 -0.91 -0.821 -0.952 -0.53 -1.067 -1.07391347666492 -1.05204056445534 -1.4368 -0.9659 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C13 compound treatment -0.321 -0.333 -0.28 0.192 0.0612 0.03 -0.414 -0.420913476664919 -0.412340529474133 -0.3829 -0.7624 3188353 PK04_102055 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C14 compound treatment -0.906 -0.918 -0.78 1.385 1.25 0.59 0.595 0.588086523335081 0.576108682311526 0.2176 0.1915 3069395 PK04_102056 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6ccccc6Oc7ccccc57 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C15 mock treatment -0.281 -0.293 -0.25 0.243 0.112 0.06 0.308 0.301086523335081 0.294954149325912 0.0615 0.1569 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C16 mock treatment -0.226 -0.238 -0.2 -0.257 -0.388 -0.21 -0.106 -0.112913476664919 -0.110613713587133 -0.305 -0.9668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C17 compound treatment 0.842 0.83 0.71 1.085 0.954 0.51 1.105 1.09808652333508 1.02420594238575 1.2937 0.9617 3188354 PK04_102057 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C18 compound treatment -0.719 -0.731 -0.62 -0.22 -0.351 -0.19 -0.37 -0.376913476664919 -0.369236698633133 -0.6859 -0.913 3069396 PK04_102058 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)[C@H](C)O)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C19 compound treatment -0.409 -0.421 -0.36 -0.034 -0.165 -0.09 -0.906 -0.912913476664919 -0.894319728878042 -0.7767 -0.8021 3188355 PK04_102059 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)COc6ccccc56)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C20 compound treatment -0.061 -0.0729 -0.06 -0.219 -0.35 -0.19 -1.379 -1.38591347666492 -1.35768591041879 -0.9314 -0.6785 3188356 PK04_102060 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C21 compound treatment -0.067 -0.0789 -0.07 -0.3 -0.431 -0.24 -0.125 -0.131913476664919 -0.129226731450292 -0.251 -0.8991 3069397 PK04_102061 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C22 compound treatment 0.0 -0.0119 -0.01 0.976 0.845 0.47 0.774 0.767086523335081 0.751462903232867 0.6977 0.7885 3188357 PK04_102062 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)COc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C23 compound treatment -1.216 -1.23 -1.05 4.9 4.77 0.94 -0.194 -0.200913476664919 -0.196821375269133 -0.1762 -0.1237 3188358 PK04_102063 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 C24 compound treatment -0.306 -0.318 -0.27 0.145 0.0142 0.01 1.116 1.10908652333508 1.02931299033989 0.4419 0.4151 3069398 PK04_102064 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D01 compound treatment -0.727 -0.739 -0.63 0.029 -0.102 -0.06 -0.316 -0.322913476664919 -0.316336542600997 -0.5799 -0.8181 3188359 PK04_102065 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D02 compound treatment -1.097 -1.11 -0.95 -1.359 -1.49 -0.82 -1.667 -1.67391347666492 -1.63982007592352 -1.9695 -0.9536 3069399 PK04_102066 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(I)cc6)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D03 compound treatment -0.875 -0.887 -0.76 -0.382 -0.513 -0.28 -0.437 -0.443913476664919 -0.434872077413747 -0.8525 -0.9277 3188360 PK04_102067 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D04 compound treatment -1.096 -1.11 -0.95 -0.75 -0.881 -0.49 -1.133 -1.13991347666492 -1.11669631071684 -1.4727 -0.9543 3188361 PK04_102068 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D05 compound treatment 0.056 0.0441 0.04 0.286 0.155 0.09 -1.074 -1.08091347666492 -1.05889799208913 -0.5401 -0.508 3069400 PK04_102069 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D06 compound treatment -1.111 -1.12 -0.96 -0.873 -1.0 -0.55 -1.634 -1.64091347666492 -1.60749220279277 -1.8027 -0.9231 3188362 PK04_102070 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D07 compound treatment -1.407 -1.42 -1.21 -0.581 -0.712 -0.39 -0.548 -0.554913476664919 -0.54361128703536 -1.2414 -0.8954 3188363 PK04_102071 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D08 compound treatment -0.5 -0.512 -0.44 -0.687 -0.818 -0.45 -1.387 -1.39391347666492 -1.3655229705717 -1.302 -0.866 3069401 PK04_102072 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D09 compound treatment -0.897 -0.909 -0.78 -0.842 -0.973 -0.54 -1.345 -1.35191347666492 -1.32437840476893 -1.5237 -0.9365 3188364 PK04_102073 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D10 compound treatment -0.833 -0.845 -0.72 -1.0 -1.13 -0.62 -1.0 -1.00691347666492 -0.986405185674724 -1.3474 -0.9813 3069402 PK04_102074 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D11 mock treatment -0.143 -0.155 -0.13 0.143 0.0122 0.01 -0.882 -0.888913476664919 -0.870808548419315 -0.5753 -0.6532 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D12 mock treatment -0.203 -0.215 -0.18 -0.667 -0.798 -0.44 -0.554 -0.560913476664919 -0.549489082150042 -0.6779 -0.9311 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D13 compound treatment -0.767 -0.779 -0.67 0.361 0.23 0.13 -0.667 -0.673913476664919 -0.660187556809883 -0.6922 -0.7315 3069403 PK04_102075 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D14 compound treatment -1.031 -1.04 -0.89 -1.231 -1.36 -0.75 -1.194 -1.20091347666492 -1.17645389438277 -1.6286 -0.9829 3188365 PK04_102076 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D15 mock treatment -0.393 -0.405 -0.35 -1.233 -1.36 -0.75 -0.241 -0.247913476664919 -0.242864103667474 -0.7752 -0.897 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D16 mock treatment -0.114 -0.126 -0.11 -1.625 -1.76 -0.97 -1.075 -1.08191347666492 -1.05987762460825 -1.2343 -0.8565 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D17 compound treatment -0.741 -0.753 -0.64 -0.595 -0.726 -0.4 -0.867 -0.873913476664919 -0.85611406063261 -1.0975 -0.9596 3188366 PK04_102077 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D18 compound treatment -1.29 -1.3 -1.11 -1.316 -1.45 -0.8 -1.242 -1.24891347666492 -1.22347625530022 -1.8107 -0.9856 3069404 PK04_102078 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D19 compound treatment -1.344 -1.36 -1.16 -1.026 -1.16 -0.64 -1.867 -1.87391347666492 -1.83574657974625 -2.0983 -0.9271 3188367 PK04_102079 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5CCC[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D20 compound treatment -0.481 -0.493 -0.42 -0.649 -0.78 -0.43 -0.839 -0.845913476664919 -0.828684350097428 -0.9706 -0.9472 3069405 PK04_102080 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D21 compound treatment -1.0 -1.01 -0.87 -0.625 -0.756 -0.42 -0.415 -0.421913476664919 -0.413320161993247 -0.9793 -0.9363 3188368 PK04_102081 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D22 compound treatment -0.895 -0.907 -0.78 -1.45 -1.58 -0.87 -0.707 -0.713913476664919 -0.699372857574428 -1.3559 -0.9959 3069440 PK04_102082 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D23 compound treatment 0.225 0.213 0.18 -1.537 -1.67 -0.92 -0.639 -0.645913476664919 -0.632757846274701 -0.7922 -0.6994 3188485 PK04_102083 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 D24 compound treatment -0.303 -0.315 -0.27 -0.489 -0.62 -0.34 -0.098 -0.104913476664919 -0.102776653434224 -0.4125 -0.9216 3069441 PK04_102084 O[C@H](CC=C)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E01 mock treatment -0.435 -0.447 -0.38 -0.074 -0.205 -0.11 -0.333 -0.339913476664919 -0.332990295425929 -0.4782 -0.9208 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E02 mock treatment -0.346 -0.358 -0.31 0.103 -0.0278 -0.02 -0.095 -0.101913476664919 -0.0998377558768831 -0.2432 -0.7547 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E03 compound treatment -0.571 -0.583 -0.5 -0.088 -0.219 -0.12 -0.682 -0.688913476664919 -0.674882044596587 -0.7472 -0.8815 3069442 PK04_102085 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(c6ccccc63)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E04 compound treatment 0.304 0.292 0.25 1.25 1.12 0.55 0.458 0.451086523335081 0.441899027192958 0.7183 0.9574 3188486 PK04_102086 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E05 compound treatment 1.75 1.74 1.1 3.939 3.81 0.89 2.957 2.95008652333508 1.50854611646685 2.0178 0.9765 3188487 PK04_102087 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(c6ccccc63)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E06 compound treatment 0.014 0.00213 0.0 1.786 1.66 0.67 0.107 0.100086523335081 0.0980480129840714 0.4424 0.6568 3069443 PK04_102088 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E07 compound treatment 2.417 2.41 1.23 1.182 1.05 0.53 0.889 0.882086523335081 0.864120642930935 1.5199 0.9508 3188488 PK04_102089 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E08 compound treatment 0.939 0.927 0.79 0.788 0.657 0.36 1.069 1.06208652333508 1.0071428919662 1.2489 0.9375 3188489 PK04_102090 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E09 mock treatment 0.968 0.956 0.82 0.289 0.158 0.09 0.571 0.564086523335081 0.552597501852798 0.8415 0.8495 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E10 mock treatment 0.485 0.473 0.4 -0.182 -0.313 -0.17 0.542 0.535086523335081 0.524188158798503 0.4364 0.6377 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E11 compound treatment 0.241 0.229 0.2 0.5 0.369 0.2 0.793 0.786086523335081 0.770075921096026 0.6755 0.8234 3069444 PK04_102091 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E12 compound treatment 0.714 0.702 0.6 0.03 -0.101 -0.06 -0.321 -0.327913476664919 -0.321234705196565 0.129 0.1888 3188490 PK04_102092 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N(C=O)c5ccccc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E13 compound treatment -0.143 -0.155 -0.13 -0.045 -0.176 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.1365 -0.8301 3069445 PK04_102093 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E14 compound treatment 0.931 0.919 0.79 0.152 0.0212 0.01 -0.136 -0.142913476664919 -0.140002689160542 0.3797 0.4756 3188491 PK04_102094 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N(C=O)c5ccccc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E15 compound treatment 0.167 0.155 0.13 -0.437 -0.568 -0.31 -0.435 -0.441913476664919 -0.432912812375519 -0.3545 -0.6436 3188492 PK04_102095 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E16 compound treatment 1.038 1.03 0.86 0.607 0.476 0.26 1.556 1.54908652333508 1.20023796094068 1.3424 0.8945 3069446 PK04_102096 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E17 mock treatment 1.375 1.36 0.99 0.133 0.00219 0.0 0.045 0.0380865233350813 0.0373107967990259 0.5931 0.5994 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E18 mock treatment 0.308 0.296 0.25 0.2 0.0692 0.04 -0.375 -0.381913476664919 -0.374134861228701 -0.0477 -0.1053 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E19 compound treatment 1.659 1.65 1.07 0.167 0.0362 0.02 0.138 0.131086523335081 0.128416621076594 0.7051 0.6525 3188493 PK04_102097 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E20 compound treatment 0.273 0.261 0.22 0.742 0.611 0.34 -0.231 -0.237913476664919 -0.233067778476338 0.1894 0.4053 3188494 PK04_102098 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E21 compound treatment -0.794 -0.806 -0.69 -0.297 -0.428 -0.24 -0.607 -0.613913476664919 -0.601409605663065 -0.8816 -0.9332 3069448 PK04_102099 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCOC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E22 compound treatment -0.268 -0.28 -0.24 0.4 0.269 0.15 -0.429 -0.435913476664919 -0.427035017260838 -0.2988 -0.5841 3188495 PK04_102100 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCOC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E23 compound treatment -1.152 -1.16 -1.0 0.309 0.178 0.1 -0.774 -0.780913476664919 -0.765008236355042 -0.9594 -0.762 3069450 PK04_102101 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCOC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 E24 compound treatment -0.047 -0.0589 -0.05 -0.206 -0.337 -0.19 1.267 1.26008652333508 1.09480018743215 0.4956 0.4458 3188496 PK04_102102 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F01 mock treatment -0.276 -0.288 -0.25 -0.577 -0.708 -0.39 -0.19 -0.196913476664919 -0.192902845192679 -0.4793 -0.9571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F02 mock treatment -0.2 -0.212 -0.18 -0.348 -0.479 -0.26 -0.273 -0.279913476664919 -0.27421234427911 -0.4157 -0.9852 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F03 compound treatment 0.031 0.0191 0.02 -0.571 -0.702 -0.39 -0.115 -0.121913476664919 -0.119430406259156 -0.2834 -0.6979 3188497 PK04_102103 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F04 compound treatment -0.885 -0.897 -0.77 -0.687 -0.818 -0.45 -0.52 -0.526913476664919 -0.516181576500178 -1.0017 -0.9735 3069264 PK04_102104 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F05 compound treatment -0.28 -0.292 -0.25 0.5 0.369 0.2 -0.28 -0.286913476664919 -0.281069771912906 -0.1886 -0.4409 3069265 PK04_102105 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F06 compound treatment -0.724 -0.736 -0.63 -0.143 -0.274 -0.15 -1.37 -1.37691347666492 -1.34886921774677 -1.2294 -0.8218 3188498 PK04_102106 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F07 compound treatment -0.742 -0.754 -0.64 -0.758 -0.889 -0.49 -0.857 -0.863913476664919 -0.846317735441474 -1.1444 -0.9766 3188499 PK04_102107 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F08 compound treatment -0.952 -0.964 -0.82 -0.24 -0.371 -0.2 -0.88 -0.886913476664919 -0.868849283381087 -1.0958 -0.9019 3069441 PK04_102108 O[C@H](CC=C)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F09 mock treatment -0.222 -0.234 -0.2 -0.194 -0.325 -0.18 -0.593 -0.599913476664919 -0.587694750395474 -0.5584 -0.8641 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F10 mock treatment -0.359 -0.371 -0.32 -0.175 -0.306 -0.17 -0.296 -0.302913476664919 -0.296743892218724 -0.452 -0.9699 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F11 compound treatment 0.526 0.514 0.44 0.0 -0.131 -0.07 0.125 0.118086523335081 0.115681398328117 0.2789 0.6058 3188500 PK04_102109 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F12 compound treatment 0.044 0.0321 0.03 -0.406 -0.537 -0.3 0.087 0.0800865233350813 0.0784553626017987 -0.1101 -0.3574 3069270 PK04_102110 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F13 compound treatment -0.182 -0.194 -0.17 -1.0 -1.13 -0.62 -0.48 -0.486913476664919 -0.476996275735633 -0.7319 -0.9109 3188501 PK04_102111 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F14 compound treatment -0.559 -0.571 -0.49 -0.583 -0.714 -0.39 -1.174 -1.18091347666492 -1.1568612440005 -1.1775 -0.8947 3188502 PK04_102112 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F15 compound treatment -0.194 -0.206 -0.18 0.286 0.155 0.09 -0.208 -0.214913476664919 -0.210536230536724 -0.1737 -0.604 3188623 PK04_102113 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F16 compound treatment -0.2 -0.212 -0.18 0.071 -0.0598 -0.03 -0.545 -0.551913476664919 -0.540672389478019 -0.4358 -0.7631 3069312 PK04_102114 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F17 mock treatment -0.435 -0.447 -0.38 0.069 -0.0618 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.2442 -0.6366 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F18 mock treatment 0.179 0.167 0.14 -0.727 -0.858 -0.47 -0.222 -0.228913476664919 -0.224251085804315 -0.3207 -0.5899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F19 compound treatment 0.154 0.142 0.12 -0.25 -0.381 -0.21 -0.607 -0.613913476664919 -0.601409605663065 -0.3986 -0.6144 3188624 PK04_102115 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F20 compound treatment -0.182 -0.194 -0.17 0.3 0.169 0.09 -0.318 -0.324913476664919 -0.318295807639224 -0.2255 -0.608 3069314 PK04_102116 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F21 compound treatment -0.115 -0.127 -0.11 -0.344 -0.475 -0.26 0.393 0.386086523335081 0.378222913450571 0.0042 0.009 3069316 PK04_102117 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7CCC7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F22 compound treatment -0.677 -0.689 -0.59 -0.68 -0.811 -0.45 -0.478 -0.484913476664919 -0.475037010697406 -0.873 -0.9927 3188625 PK04_102118 O[C@@H](CC=C)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F23 compound treatment -0.909 -0.921 -0.79 0.1 -0.0308 -0.02 0.538 0.531086523335081 0.520269628722049 -0.1641 -0.1738 3188626 PK04_102119 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 F24 compound treatment -0.464 -0.476 -0.41 0.032 -0.0988 -0.05 -0.667 -0.673913476664919 -0.660187556809883 -0.6476 -0.833 3069318 PK04_102120 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G01 compound treatment -1.391 -1.4 -1.2 -0.704 -0.835 -0.46 -0.429 -0.435913476664919 -0.427035017260838 -1.2055 -0.8901 3069320 PK04_102121 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(CCO)nn2)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G02 compound treatment -0.5 -0.512 -0.44 -1.484 -1.61 -0.89 -0.379 -0.385913476664919 -0.378053391305156 -0.9862 -0.9274 3188627 PK04_102122 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCOC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G03 mock treatment -0.387 -0.399 -0.34 0.171 0.0402 0.02 -0.4 -0.406913476664919 -0.398625674206542 -0.4142 -0.7889 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G04 mock treatment -0.5 -0.512 -0.44 -0.412 -0.543 -0.3 0.071 0.0640865233350812 0.0627812422959805 -0.3896 -0.7292 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G05 compound treatment -0.351 -0.363 -0.31 2.182 2.05 0.73 0.444 0.437086523335081 0.428184171925367 0.4883 0.5428 3069321 PK04_102123 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G06 compound treatment -0.122 -0.134 -0.11 0.773 0.642 0.35 -0.759 -0.765913476664919 -0.750313748568337 -0.2944 -0.3513 3188628 PK04_102124 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G07 compound treatment -0.128 -0.14 -0.12 -0.673 -0.804 -0.44 -0.364 -0.370913476664919 -0.363358903518451 -0.5353 -0.9131 3069362 PK04_102125 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(C)c4ccccc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G08 compound treatment -0.533 -0.545 -0.47 0.154 0.0232 0.01 -0.037 -0.0439134766649187 -0.0430190697682922 -0.2864 -0.6119 3188629 PK04_102126 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCOC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G09 compound treatment 0.323 0.311 0.27 -0.25 -0.381 -0.21 0.29 0.283086523335081 0.277320763981867 0.1922 0.4387 3188630 PK04_102127 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(I)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G10 compound treatment -0.118 -0.13 -0.11 0.537 0.406 0.22 -0.455 -0.461913476664919 -0.452505462757792 -0.1958 -0.3785 3188631 PK04_102128 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G11 compound treatment -0.447 -0.459 -0.39 0.271 0.14 0.08 -0.219 -0.225913476664919 -0.221312188246974 -0.3096 -0.6773 3069365 PK04_102129 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(C)c4c3cc(C)cc4Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G12 compound treatment -0.486 -0.498 -0.43 -0.892 -1.02 -0.57 -0.595 -0.601913476664919 -0.589654015433701 -0.9126 -0.9907 3188632 PK04_102130 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G13 compound treatment 0.0 -0.0119 -0.01 1.636 1.51 0.64 -0.778 -0.784913476664919 -0.768926766431496 -0.081 -0.081 3069368 PK04_102131 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccccc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G14 compound treatment 0.015 0.00313 0.0 0.146 0.0152 0.01 -0.429 -0.435913476664919 -0.427035017260838 -0.2402 -0.5623 3069370 PK04_102132 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(NC(=O)C)c4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G15 compound treatment -0.273 -0.285 -0.24 -0.447 -0.578 -0.32 0.069 0.0620865233350813 0.0608219772577532 -0.2899 -0.7136 3188633 PK04_102133 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G16 compound treatment -0.484 -0.496 -0.42 2.318 2.19 0.75 1.625 1.61808652333508 1.22227072452432 0.8915 0.597 3188634 PK04_102134 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)COc6ccccc56)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G17 compound treatment 0.098 0.0861 0.07 1.4 1.27 0.59 0.028 0.0210865233350813 0.0206570439740941 0.3946 0.6642 3188635 PK04_102135 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G18 compound treatment 0.133 0.121 0.1 0.255 0.124 0.07 -0.296 -0.302913476664919 -0.296743892218724 -0.0719 -0.2235 3069408 PK04_102136 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCOC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G19 mock treatment -0.156 -0.168 -0.14 -0.198 -0.329 -0.18 0.0 -0.00691347666491874 -0.00677266656108768 -0.1917 -0.8275 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G20 mock treatment -0.152 -0.164 -0.14 -0.08 -0.211 -0.12 0.36 0.353086523335081 0.345895040319821 0.0515 0.1318 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G21 compound treatment 0.636 0.624 0.53 0.432 0.301 0.17 0.184 0.177086523335081 0.173479716955821 0.5044 0.8617 3188636 PK04_102137 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N(C=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G22 compound treatment 0.207 0.195 0.17 0.696 0.565 0.31 0.091 0.0840865233350813 0.0823738926782532 0.3242 0.8918 3188637 PK04_102138 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G23 compound treatment 0.424 0.412 0.35 0.775 0.644 0.36 0.515 0.508086523335081 0.497738080782435 0.6964 0.9861 3069412 PK04_102139 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 G24 compound treatment -0.432 -0.444 -0.38 -0.047 -0.178 -0.1 -0.216 -0.222913476664919 -0.218373290689633 -0.4019 -0.8956 3188638 PK04_102140 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H01 compound treatment -1.194 -1.21 -1.03 -1.048 -1.18 -0.65 -0.031 -0.0379134766649187 -0.0371412746536104 -0.9929 -0.8137 3188639 PK04_102141 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H02 compound treatment -0.75 -0.762 -0.65 -0.912 -1.04 -0.58 -0.571 -0.577913476664919 -0.566142834974974 -1.0357 -0.998 3069414 PK04_102142 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H03 mock treatment -0.25 -0.262 -0.22 -0.839 -0.97 -0.54 -0.727 -0.733913476664919 -0.718965507956701 -0.8538 -0.9238 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H04 mock treatment -0.069 -0.0809 -0.07 -0.265 -0.396 -0.22 0.0 -0.00691347666491874 -0.00677266656108768 -0.1701 -0.7412 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H05 compound treatment -0.577 -0.589 -0.5 -0.265 -0.396 -0.22 -0.862 -0.868913476664919 -0.851215898037042 -0.9085 -0.8969 3188755 PK04_102143 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H06 compound treatment -0.926 -0.938 -0.8 -1.0 -1.13 -0.62 -1.345 -1.35191347666492 -1.32437840476893 -1.5884 -0.9514 3188362 PK04_102144 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H07 compound treatment -1.083 -1.09 -0.94 -0.054 -0.185 -0.1 -0.63 -0.636913476664919 -0.623941153602678 -0.9597 -0.8495 3188756 PK04_102145 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCCCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H08 compound treatment -0.615 -0.627 -0.54 -0.784 -0.915 -0.51 -0.727 -0.733913476664919 -0.718965507956701 -1.0165 -0.9873 3069452 PK04_102146 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H09 compound treatment -0.846 -0.858 -0.73 -0.385 -0.516 -0.29 0.371 0.364086523335081 0.356670998030071 -0.3822 -0.4423 3188757 PK04_102147 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H10 compound treatment -0.647 -0.659 -0.56 -0.732 -0.863 -0.48 -0.59 -0.596913476664919 -0.584755852838133 -0.9382 -0.9963 3069454 PK04_102148 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H11 compound treatment 0.025 0.0131 0.01 -0.795 -0.926 -0.51 0.378 0.371086523335081 0.363528425663867 -0.079 -0.1259 3188758 PK04_102149 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H12 compound treatment -0.059 -0.0709 -0.06 1.952 1.82 0.69 0.838 0.831086523335081 0.814159384456139 0.8357 0.78 3069456 PK04_102150 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H13 compound treatment -1.088 -1.1 -0.94 -0.684 -0.815 -0.45 -0.6 -0.606913476664919 -0.594552178029269 -1.1462 -0.9549 3188759 PK04_102151 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H14 compound treatment 0.63 0.618 0.53 -0.385 -0.516 -0.29 -1.462 -1.46891347666492 -1.43899540950522 -0.6902 -0.4427 3069458 PK04_102152 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H15 compound treatment 1.357 1.35 0.98 1.892 1.76 0.68 0.559 0.552086523335081 0.540841911623435 1.2748 0.9701 3188760 PK04_102153 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H16 compound treatment -0.162 -0.174 -0.15 -0.545 -0.676 -0.37 -0.351 -0.357913476664919 -0.350623680769974 -0.5039 -0.9447 3069460 PK04_102154 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H17 compound treatment -0.667 -0.679 -0.58 -0.025 -0.156 -0.09 -0.697 -0.703913476664919 -0.689576532383292 -0.783 -0.8647 3188761 PK04_102155 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H18 compound treatment -1.364 -1.38 -1.18 -1.407 -1.54 -0.85 -1.704 -1.71091347666492 -1.67606647913072 -2.1376 -0.9641 3069461 PK04_102156 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H19 mock treatment 0.333 0.321 0.27 0.3 0.169 0.09 0.0 -0.00691347666491874 -0.00677266656108768 0.2086 0.719 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H20 mock treatment 0.207 0.195 0.17 -0.032 -0.163 -0.09 -0.452 -0.458913476664919 -0.449566565200451 -0.2152 -0.441 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H21 compound treatment -0.5 -0.512 -0.44 -0.977 -1.11 -0.61 -0.857 -0.863913476664919 -0.846317735441474 -1.0948 -0.9667 3188762 PK04_102157 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H22 compound treatment -0.741 -0.753 -0.64 -1.03 -1.16 -0.64 -0.269 -0.275913476664919 -0.270293814202656 -0.8981 -0.9472 3069504 PK04_102158 O[C@H](CC=C)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H23 compound treatment -0.725 -0.737 -0.63 -1.389 -1.52 -0.84 0.029 0.0220865233350813 0.0216366764932078 -0.8362 -0.7962 3188763 PK04_102159 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 H24 compound treatment -0.5 -0.512 -0.44 -0.125 -0.256 -0.14 -0.062 -0.0689134766649187 -0.0675098827461331 -0.3733 -0.803 3069401 PK04_102160 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I01 compound treatment 0.182 0.17 0.15 0.885 0.754 0.42 0.05 0.0430865233350813 0.0422089593945941 0.349 0.787 3069507 PK04_102161 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I02 compound treatment -0.939 -0.951 -0.81 -0.893 -1.02 -0.57 -0.913 -0.919913476664919 -0.901177156511837 -1.3164 -0.983 3188764 PK04_102162 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7ccccc7Oc8ccccc68 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I03 compound treatment 2.367 2.36 1.23 1.242 1.11 0.55 -0.231 -0.237913476664919 -0.233067778476338 0.8907 0.6533 3188765 PK04_102163 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I04 compound treatment 0.875 0.863 0.74 0.889 0.758 0.42 1.04 1.03308652333508 0.992994700184631 1.2413 0.9503 3069594 PK04_102164 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(NC(=O)C)c4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I05 mock treatment -0.444 -0.456 -0.39 -0.323 -0.454 -0.25 -0.087 -0.0939134766649187 -0.092000695723974 -0.423 -0.8951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I06 mock treatment -0.815 -0.827 -0.71 -1.091 -1.22 -0.68 -0.32 -0.326913476664919 -0.320255072677451 -0.9829 -0.9554 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I07 compound treatment -0.562 -0.574 -0.49 5.842 5.71 0.98 0.087 0.0800865233350813 0.0784553626017987 0.3276 0.2982 3188766 PK04_102165 COc1ccc(cc1)[Si](C)(C)[C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I08 compound treatment -0.172 -0.184 -0.16 0.429 0.298 0.16 0.038 0.0310865233350813 0.0304533691652305 0.022 0.0955 3188767 PK04_102166 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I09 compound treatment -0.382 -0.394 -0.34 0.441 0.31 0.17 -0.464 -0.470913476664919 -0.461322155429815 -0.3618 -0.6067 3069598 PK04_102167 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I10 compound treatment 0.385 0.373 0.32 0.114 -0.0168 -0.01 0.37 0.363086523335081 0.355691365510958 0.3842 0.8039 3188768 PK04_102168 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I11 compound treatment -0.738 -0.75 -0.64 -0.116 -0.247 -0.14 0.767 0.760086523335081 0.744605475599071 -0.019 -0.0192 3188769 PK04_102169 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(I)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I12 compound treatment 0.174 0.162 0.14 -0.216 -0.347 -0.19 1.265 1.25808652333508 1.09398522044574 0.601 0.537 3069636 PK04_102170 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCOC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I13 compound treatment 0.92 0.908 0.78 0.815 0.684 0.38 0.0 -0.00691347666491874 -0.00677266656108768 0.6627 0.7673 3188770 PK04_102171 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I14 compound treatment -0.219 -0.231 -0.2 0.1 -0.0308 -0.02 -0.36 -0.366913476664919 -0.359440373441997 -0.3313 -0.8073 3188771 PK04_102172 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I15 compound treatment 1.0 0.988 0.84 2.0 1.87 0.7 0.32 0.313086523335081 0.306709739555276 1.0699 0.9383 3069640 PK04_102173 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I16 compound treatment 0.406 0.394 0.34 -0.676 -0.807 -0.45 -0.345 -0.351913476664919 -0.344745885655292 -0.2619 -0.3988 3188888 PK04_102174 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I17 compound treatment 0.147 0.135 0.12 -0.111 -0.242 -0.13 -0.731 -0.737913476664919 -0.722884038033155 -0.4278 -0.5749 3069645 PK04_102175 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)C)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I18 compound treatment 0.9 0.888 0.76 0.5 0.369 0.2 -0.615 -0.621913476664919 -0.609246665815974 0.2045 0.2056 3188889 PK04_102176 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7C(=O)c8cccc9cccc7c89 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I19 compound treatment -0.179 -0.191 -0.16 0.357 0.226 0.12 0.0 -0.00691347666491874 -0.00677266656108768 -0.026 -0.1263 3069647 PK04_102177 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I20 compound treatment -0.097 -0.109 -0.09 -0.056 -0.187 -0.1 -0.107 -0.113913476664919 -0.111593346106247 -0.1778 -0.9973 3188890 PK04_102178 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I21 mock treatment 0.032 0.0201 0.02 0.515 0.384 0.21 -0.28 -0.286913476664919 -0.281069771912906 -0.0298 -0.0844 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I22 mock treatment -0.9 -0.912 -0.78 -0.591 -0.722 -0.4 -0.556 -0.562913476664919 -0.551448347188269 -0.9989 -0.9651 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I23 compound treatment 0.213 0.201 0.17 -0.097 -0.228 -0.13 0.59 0.583086523335081 0.571210519715958 0.3564 0.5846 3188891 PK04_102179 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6cccc7cccc5c67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 I24 compound treatment -0.234 -0.246 -0.21 1.235 1.1 0.55 0.276 0.269086523335081 0.263605908714276 0.3475 0.5397 3069706 PK04_102180 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N(C=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J01 compound treatment -0.677 -0.689 -0.59 -0.242 -0.373 -0.21 -1.12 -1.12691347666492 -1.10396108796836 -1.0964 -0.8646 3188892 PK04_102181 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J02 compound treatment -0.714 -0.726 -0.62 -0.261 -0.392 -0.22 -0.5 -0.506913476664919 -0.496588926117906 -0.7701 -0.9347 3069707 PK04_102182 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J03 compound treatment -0.687 -0.699 -0.6 -1.167 -1.3 -0.72 -0.429 -0.435913476664919 -0.427035017260838 -1.0057 -0.9796 3188893 PK04_102183 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J04 compound treatment -0.615 -0.627 -0.54 -0.5 -0.631 -0.35 -0.63 -0.636913476664919 -0.623941153602678 -0.871 -0.9749 3069711 PK04_102184 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J05 mock treatment -0.24 -0.252 -0.22 -0.5 -0.631 -0.35 -0.25 -0.256913476664919 -0.251680796339497 -0.4709 -0.9793 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J06 mock treatment 0.208 0.196 0.17 -0.059 -0.19 -0.1 -0.071 -0.0779134766649187 -0.0763265754181558 -0.0078 -0.0368 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J07 compound treatment 1.13 1.12 0.9 0.5 0.369 0.2 0.125 0.118086523335081 0.115681398328117 0.7042 0.7571 3188894 PK04_102185 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J08 compound treatment -0.65 -0.662 -0.57 -0.6 -0.731 -0.4 -0.739 -0.745913476664919 -0.730721098186065 -0.9818 -0.9734 3069714 PK04_102186 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J09 compound treatment -1.037 -1.05 -0.9 0.471 0.34 0.19 -0.929 -0.935913476664919 -0.916851276817656 -0.9386 -0.7241 3188895 PK04_102187 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J10 compound treatment -0.32 -0.332 -0.28 -0.414 -0.545 -0.3 -0.4 -0.406913476664919 -0.398625674206542 -0.5678 -0.9883 3069716 PK04_102188 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J11 compound treatment 0.412 0.4 0.34 -0.1 -0.231 -0.13 0.56 0.553086523335081 0.541821544142549 0.4367 0.6684 3188896 PK04_102189 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J12 compound treatment -0.389 -0.401 -0.34 2.067 1.94 0.71 -0.744 -0.750913476664919 -0.735619260781633 -0.2118 -0.1963 3069744 PK04_102190 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J13 compound treatment -0.774 -0.786 -0.67 -0.667 -0.798 -0.44 -0.41 -0.416913476664919 -0.408421999397678 -0.8783 -0.9743 3188897 PK04_102191 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J14 compound treatment -0.45 -0.462 -0.39 -0.32 -0.451 -0.25 -0.522 -0.528913476664919 -0.518140841538406 -0.671 -0.962 3069746 PK04_102192 OCCOc1ccc(cc1)[C@@H](O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J15 compound treatment -0.303 -0.315 -0.27 -0.567 -0.698 -0.39 -0.308 -0.314913476664919 -0.308499482448088 -0.5562 -0.9889 3069749 PK04_102193 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J16 compound treatment -0.96 -0.972 -0.83 0.394 0.263 0.15 0.138 0.131086523335081 0.128416621076594 -0.3217 -0.3769 3188898 PK04_102194 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J17 compound treatment -1.679 -1.69 -1.45 -0.781 -0.912 -0.5 -0.345 -0.351913476664919 -0.344745885655292 -1.3247 -0.8441 3188899 PK04_102195 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N5CCC[C@H]5CO)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J18 compound treatment -0.32 -0.332 -0.28 -0.957 -1.09 -0.6 -0.923 -0.929913476664919 -0.910973481702974 -1.0369 -0.9194 3069504 PK04_102196 O[C@H](CC=C)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J19 compound treatment -1.222 -1.23 -1.06 -1.121 -1.25 -0.69 -1.259 -1.26591347666492 -1.24013000812516 -1.7245 -0.9748 3188900 PK04_102197 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J20 compound treatment 0.136 0.124 0.11 0.571 0.44 0.24 -0.304 -0.310913476664919 -0.304580952371633 0.0259 0.0641 3069264 PK04_102198 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J21 mock treatment 0.192 0.18 0.15 0.0 -0.131 -0.07 0.148 0.141086523335081 0.13821294626773 0.127 0.5793 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J22 mock treatment -0.276 -0.288 -0.25 -0.069 -0.2 -0.11 -1.045 -1.05191347666492 -1.03048864903484 -0.8008 -0.7518 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J23 compound treatment 0.108 0.0961 0.08 -0.129 -0.26 -0.14 -0.24 -0.246913476664919 -0.24188447114836 -0.1751 -0.5975 3069786 PK04_102199 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 J24 compound treatment 0.2 0.188 0.16 0.48 0.349 0.19 0.049 0.0420865233350813 0.0412293268754805 0.2281 0.8959 3188901 PK04_102200 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K01 compound treatment -1.077 -1.09 -0.93 -1.103 -1.23 -0.68 -1.0 -1.00691347666492 -0.986405185674724 -1.5007 -0.9885 3069787 PK04_102201 COc1ccc(cc1)[Si](C)(C)[C@@H](CCn2cc(CCO)nn2)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K02 compound treatment -0.111 -0.123 -0.11 0.093 -0.0378 -0.02 -0.097 -0.103913476664919 -0.10179702091511 -0.1315 -0.8898 3188902 PK04_102202 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)[C@H](C)O)cc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K03 compound treatment 0.226 0.214 0.18 -0.265 -0.396 -0.22 0.053 0.0460865233350813 0.045147856951935 0.0055 0.019 3188903 PK04_102203 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K04 compound treatment -0.969 -0.981 -0.84 -0.083 -0.214 -0.12 -0.594 -0.600913476664919 -0.588674382914587 -0.8923 -0.8651 3069790 PK04_102204 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N(C=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K05 compound treatment 8.515 8.5 1.65 9.814 9.68 1.07 12.7 12.6930865233351 1.9939436937481 2.7241 0.9722 3188904 PK04_102205 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K06 compound treatment -0.03 -0.0419 -0.04 -0.244 -0.375 -0.21 -0.571 -0.577913476664919 -0.566142834974974 -0.4671 -0.7735 3189012 PK04_102206 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K07 mock treatment -0.414 -0.426 -0.36 0.255 0.124 0.07 -0.067 -0.0739134766649187 -0.0724080453417013 -0.2124 -0.5626 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K08 mock treatment -0.63 -0.642 -0.55 0.636 0.505 0.28 0.367 0.360086523335081 0.352752467953617 0.048 0.0676 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K09 compound treatment -0.516 -0.528 -0.45 -0.683 -0.814 -0.45 -0.222 -0.228913476664919 -0.224251085804315 -0.6497 -0.9619 3069821 PK04_102207 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K10 compound treatment -1.226 -1.24 -1.06 -1.25 -1.38 -0.76 -0.75 -0.756913476664919 -0.741497055896315 -1.4798 -0.986 3189013 PK04_102208 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)C)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K11 compound treatment 0.387 0.375 0.32 -0.25 -0.381 -0.21 -0.733 -0.739913476664919 -0.724843303071383 -0.3548 -0.4326 3069825 PK04_102209 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N4c5c3cc(OC)cc5C(=CC4(C)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K12 compound treatment -0.405 -0.417 -0.36 0.063 -0.0678 -0.04 -0.732 -0.738913476664919 -0.723863670552269 -0.6454 -0.799 3189014 PK04_102210 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K13 compound treatment -0.375 -0.387 -0.33 -1.0 -1.13 -0.62 -0.28 -0.286913476664919 -0.281069771912906 -0.7141 -0.9385 3189015 PK04_102211 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K14 compound treatment -1.1 -1.11 -0.95 -0.579 -0.71 -0.39 -1.433 -1.43991347666492 -1.41058606645093 -1.5898 -0.9107 3069831 PK04_102212 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCOC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K15 mock treatment -0.444 -0.456 -0.39 0.065 -0.0658 -0.04 -0.464 -0.470913476664919 -0.461322155429815 -0.5124 -0.8469 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K16 mock treatment -0.935 -0.947 -0.81 -0.463 -0.594 -0.33 -0.419 -0.425913476664919 -0.417238692069701 -0.8978 -0.9273 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K17 compound treatment -0.515 -0.527 -0.45 -0.4 -0.531 -0.29 -0.545 -0.551913476664919 -0.540672389478019 -0.7416 -0.9727 3189016 PK04_102213 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)COc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K18 compound treatment -0.697 -0.709 -0.61 -0.227 -0.358 -0.2 -1.133 -1.13991347666492 -1.11669631071684 -1.1088 -0.8623 3069867 PK04_102214 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K19 compound treatment -0.128 -0.14 -0.12 -0.333 -0.464 -0.26 -1.531 -1.53791347666492 -1.50659005332406 -1.0869 -0.709 3189017 PK04_102215 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K20 compound treatment 0.0 -0.0119 -0.01 0.545 0.414 0.23 -1.087 -1.09391347666492 -1.07163321483761 -0.4924 -0.4493 3069873 PK04_102216 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K21 compound treatment 0.152 0.14 0.12 -0.27 -0.401 -0.22 1.514 1.50708652333508 1.18628991714264 0.6262 0.5164 3189018 PK04_102217 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5C(=O)c6cccc7cccc5c67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K22 compound treatment -0.061 -0.0729 -0.06 0.255 0.124 0.07 0.793 0.786086523335081 0.770075921096026 0.4483 0.5779 3189019 PK04_102218 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(CCO)nn5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K23 mock treatment -0.241 -0.253 -0.22 -0.297 -0.428 -0.24 -0.545 -0.551913476664919 -0.540672389478019 -0.5735 -0.9125 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 K24 mock treatment -0.773 -0.785 -0.67 -0.54 -0.671 -0.37 -1.08 -1.08691347666492 -1.06477578720381 -1.2163 -0.927 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L01 compound treatment 0.194 0.182 0.16 -1.333 -1.46 -0.81 -0.543 -0.549913476664919 -0.538713124439792 -0.6882 -0.6991 3069879 PK04_102219 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L02 compound treatment -0.423 -0.435 -0.37 -0.676 -0.807 -0.45 -1.0 -1.00691347666492 -0.986405185674724 -1.0416 -0.91 3189020 PK04_102220 C[C@@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L03 compound treatment 0.2 0.188 0.16 0.158 0.0272 0.02 -0.086 -0.0929134766649187 -0.0910210632048604 0.049 0.2642 3189021 PK04_102221 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L04 compound treatment -0.107 -0.119 -0.1 -0.838 -0.969 -0.54 -0.167 -0.173913476664919 -0.170371297253065 -0.4662 -0.8164 3069907 PK04_102222 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L05 compound treatment -1.129 -1.14 -0.98 -0.45 -0.581 -0.32 -0.242 -0.248913476664919 -0.243843736186588 -0.8893 -0.8425 3189022 PK04_102223 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L06 compound treatment -0.8 -0.812 -0.69 -0.516 -0.647 -0.36 -0.5 -0.506913476664919 -0.496588926117906 -0.8939 -0.966 3069909 PK04_102224 C[C@@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L07 mock treatment 0.458 0.446 0.38 0.229 0.0982 0.05 -0.296 -0.302913476664919 -0.296743892218724 0.0802 0.165 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L08 mock treatment -0.444 -0.456 -0.39 -0.333 -0.464 -0.26 -0.429 -0.435913476664919 -0.427035017260838 -0.6196 -0.9796 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L09 compound treatment 0.059 0.0471 0.04 -0.9 -1.03 -0.57 -1.244 -1.25091347666492 -1.22543552033845 -1.0131 -0.7494 3189023 PK04_102225 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L10 compound treatment -0.176 -0.188 -0.16 0.205 0.0742 0.04 -0.171 -0.177913476664919 -0.174289827329519 -0.1697 -0.7055 3069912 PK04_102226 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L11 compound treatment -0.947 -0.959 -0.82 -0.368 -0.499 -0.28 0.027 0.0200865233350813 0.0196774114549805 -0.6212 -0.7179 3189024 PK04_102227 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L12 compound treatment 0.703 0.691 0.59 -0.079 -0.21 -0.12 0.0 -0.00691347666491874 -0.00677266656108768 0.2703 0.4489 3069746 PK04_102228 OCCOc1ccc(cc1)[C@@H](O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L13 compound treatment -0.156 -0.168 -0.14 -1.256 -1.39 -0.77 0.342 0.335086523335081 0.328261654975776 -0.3358 -0.397 3069917 PK04_102229 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L14 compound treatment -0.708 -0.72 -0.62 -0.48 -0.611 -0.34 -0.885 -0.891913476664919 -0.873747445976656 -1.0547 -0.941 3069920 PK04_102230 O[C@@H](CC=C)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L15 mock treatment 0.0 -0.0119 -0.01 0.559 0.428 0.24 0.032 0.0250865233350813 0.0245755740505487 0.1449 0.6087 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L16 mock treatment 0.038 0.0261 0.02 -0.091 -0.222 -0.12 0.414 0.407086523335081 0.398795196351958 0.1724 0.4126 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L17 compound treatment -0.067 -0.0789 -0.07 0.04 -0.0908 -0.05 -0.135 -0.141913476664919 -0.139023056641429 -0.1482 -0.9121 3189025 PK04_102231 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L18 compound treatment -0.435 -0.447 -0.38 -0.441 -0.572 -0.32 -0.966 -0.972913476664919 -0.95309768002486 -0.9533 -0.8873 3069953 PK04_102232 CO[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L19 compound treatment 1.448 1.44 1.01 1.591 1.46 0.63 -0.594 -0.600913476664919 -0.588674382914587 0.6082 0.4574 3189026 PK04_102233 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L20 compound treatment -1.0 -1.01 -0.87 -0.367 -0.498 -0.28 -1.103 -1.10991347666492 -1.08730733514343 -1.2861 -0.9079 3069956 PK04_102234 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L21 compound treatment -0.185 -0.197 -0.17 -1.243 -1.37 -0.76 -0.795 -0.801913476664919 -0.785580519256428 -0.9891 -0.8948 3189027 PK04_102235 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L22 compound treatment -0.722 -0.734 -0.63 -0.636 -0.767 -0.42 -0.238 -0.244913476664919 -0.239925206110133 -0.7455 -0.9385 3069961 PK04_102236 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L23 mock treatment 0.053 0.0411 0.04 -0.5 -0.631 -0.35 -0.605 -0.611913476664919 -0.599450340624837 -0.5271 -0.7591 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 L24 mock treatment -0.7 -0.712 -0.61 0.167 0.0362 0.02 0.371 0.364086523335081 0.356670998030071 -0.134 -0.1898 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M01 compound treatment 0.0 -0.0119 -0.01 0.04 -0.0908 -0.05 0.333 0.326086523335081 0.319444962303753 0.1496 0.4624 3069962 PK04_102237 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M02 compound treatment -0.118 -0.13 -0.11 0.3 0.169 0.09 -0.739 -0.745913476664919 -0.730721098186065 -0.432 -0.5799 3188628 PK04_102238 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M03 compound treatment 0.118 0.106 0.09 -0.485 -0.616 -0.34 -0.348 -0.354913476664919 -0.347684783212633 -0.3448 -0.6967 3189028 PK04_102239 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6c3cc(C)cc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M04 compound treatment 1.387 1.38 0.99 0.268 0.137 0.08 -1.0 -1.00691347666492 -0.986405185674724 0.0474 0.0338 3189141 PK04_102240 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCCCC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M05 compound treatment -0.483 -0.495 -0.42 -0.567 -0.698 -0.39 -0.3 -0.306913476664919 -0.300662422295178 -0.6405 -0.9905 3069277 PK04_102241 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M06 compound treatment 1.0 0.988 0.84 0.209 0.0782 0.04 -0.103 -0.109913476664919 -0.107674816029792 0.4506 0.5283 3189142 PK04_102242 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(CCO)nn5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M07 compound treatment 0.135 0.123 0.11 -0.946 -1.08 -0.6 -0.552 -0.558913476664919 -0.547529817111815 -0.5989 -0.7344 3189143 PK04_102243 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N4c5c3cc(OC)cc5C(=CC4(C)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M08 compound treatment -0.129 -0.141 -0.12 0.441 0.31 0.17 -0.633 -0.639913476664919 -0.626880051160019 -0.3325 -0.5031 3069284 PK04_102244 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)[C@H](C)O)cc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M09 mock treatment 0.303 0.291 0.25 -0.414 -0.545 -0.3 0.115 0.108086523335081 0.10588507313698 0.031 0.0767 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M10 mock treatment -0.514 -0.526 -0.45 -1.219 -1.35 -0.75 -0.038 -0.0449134766649187 -0.0439987022874059 -0.7157 -0.8206 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M11 compound treatment -1.233 -1.24 -1.06 0.381 0.25 0.14 -0.571 -0.577913476664919 -0.566142834974974 -0.8616 -0.71 3189144 PK04_102245 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M12 compound treatment -0.5 -0.512 -0.44 0.629 0.498 0.28 0.115 0.108086523335081 0.10588507313698 -0.0326 -0.0618 3189145 PK04_102246 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M13 mock treatment -0.034 -0.0459 -0.04 -0.034 -0.165 -0.09 0.1 0.0930865233350813 0.0911905853502759 -0.0226 -0.1676 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M14 mock treatment -0.733 -0.745 -0.64 -0.25 -0.381 -0.21 -0.636 -0.642913476664919 -0.62981894871736 -0.8529 -0.9269 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M15 compound treatment 0.5 0.488 0.42 0.146 0.0152 0.01 -0.208 -0.214913476664919 -0.210536230536724 0.1243 0.2658 3189146 PK04_102247 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M16 compound treatment 0.688 0.676 0.58 0.161 0.0302 0.02 0.5 0.493086523335081 0.48304359299573 0.6223 0.8258 3189147 PK04_102248 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M17 compound treatment -0.571 -0.583 -0.5 -0.235 -0.366 -0.2 -0.792 -0.798913476664919 -0.782641621699087 -0.8563 -0.9017 3069327 PK04_102249 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M18 compound treatment 0.367 0.355 0.3 0.485 0.354 0.2 -0.654 -0.660913476664919 -0.647452334061406 -0.0855 -0.1153 3189148 PK04_102250 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5CCOC5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M19 compound treatment -0.767 -0.779 -0.67 0.541 0.41 0.23 -0.424 -0.430913476664919 -0.422136854665269 -0.4974 -0.6062 3069330 PK04_102251 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M20 compound treatment -1.324 -1.34 -1.14 -0.562 -0.693 -0.38 -0.032 -0.0389134766649187 -0.038120907172724 -0.9026 -0.7488 3189149 PK04_102252 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCCCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M21 compound treatment 0.0 -0.0119 -0.01 -0.162 -0.293 -0.16 0.143 0.136086523335081 0.133314783672162 -0.0223 -0.1063 3189150 PK04_102253 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)c6ccccc6Oc7ccccc57)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M22 compound treatment 0.162 0.15 0.13 -0.658 -0.789 -0.44 -0.083 -0.0899134766649188 -0.0880821656475195 -0.2284 -0.4935 3189151 PK04_102254 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCOC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M23 compound treatment 0.721 0.709 0.61 0.364 0.233 0.13 -0.481 -0.487913476664919 -0.477975908254747 0.1485 0.1897 3189152 PK04_102255 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 M24 compound treatment 0.073 0.0611 0.05 0.459 0.328 0.18 -0.071 -0.0779134766649187 -0.0763265754181558 0.0908 0.4461 3069375 PK04_102256 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)c5ccc(OC)cc5)c6ccccc36)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N01 compound treatment -0.698 -0.71 -0.61 -0.848 -0.979 -0.54 -0.821 -0.827913476664919 -0.811050964753383 -1.131 -0.9849 3189153 PK04_102257 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N02 compound treatment -0.45 -0.462 -0.39 -0.6 -0.731 -0.4 -0.154 -0.160913476664919 -0.157636074504588 -0.5522 -0.9416 3069379 PK04_102258 CSc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N03 compound treatment -0.586 -0.598 -0.51 0.541 0.41 0.23 0.333 0.326086523335081 0.319444962303753 0.0202 0.0313 3189154 PK04_102259 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6ccc(cc6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N04 compound treatment -1.091 -1.1 -0.94 -1.032 -1.16 -0.64 -0.84 -0.846913476664919 -0.829663982616542 -1.3945 -0.9884 3069716 PK04_102260 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N05 compound treatment -0.741 -0.753 -0.64 -0.263 -0.394 -0.22 0.2 0.193086523335081 0.18915383726164 -0.3881 -0.5502 3069403 PK04_102261 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6CCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N06 compound treatment -0.255 -0.267 -0.23 -0.588 -0.719 -0.4 -1.241 -1.24791347666492 -1.22249662278111 -1.0669 -0.8172 3069417 PK04_102262 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N07 compound treatment -0.5 -0.512 -0.44 -0.941 -1.07 -0.59 -0.929 -0.935913476664919 -0.916851276817656 -1.124 -0.9558 3189155 PK04_102263 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([C@@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N08 compound treatment -0.68 -0.692 -0.59 -0.476 -0.607 -0.34 -0.077 -0.0839134766649187 -0.0822043705328377 -0.5826 -0.8506 3069421 PK04_102264 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N09 mock treatment 0.24 0.228 0.2 0.207 0.0762 0.04 0.192 0.185086523335081 0.18131677710873 0.2416 0.8961 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N10 mock treatment 0.077 0.0651 0.06 -0.179 -0.31 -0.17 0.045 0.0380865233350813 0.0373107967990259 -0.0452 -0.2456 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N11 compound treatment -0.333 -0.345 -0.29 -0.2 -0.331 -0.18 0.042 0.0350865233350813 0.034371899241685 -0.256 -0.7341 3189156 PK04_102265 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c7ccc(OC)cc7)c8ccccc38)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N12 compound treatment -0.393 -0.405 -0.35 -0.296 -0.427 -0.24 -0.625 -0.631913476664919 -0.61904299100711 -0.6935 -0.9278 3069424 PK04_102266 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N13 mock treatment -0.138 -0.15 -0.13 -0.103 -0.234 -0.13 -0.375 -0.381913476664919 -0.374134861228701 -0.3646 -0.8763 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N14 mock treatment -0.323 -0.335 -0.29 0.519 0.388 0.21 -0.115 -0.121913476664919 -0.119430406259156 -0.1104 -0.2927 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N15 compound treatment -0.943 -0.955 -0.82 -0.154 -0.285 -0.16 -0.656 -0.662913476664919 -0.649411599099633 -0.9372 -0.8883 3189268 PK04_102267 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)c8cccc9cccc7c89)c%10ccccc%103 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N16 compound treatment -0.679 -0.691 -0.59 -0.375 -0.506 -0.28 -0.407 -0.413913476664919 -0.405483101840338 -0.7366 -0.9577 3069404 PK04_102268 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N17 compound treatment -1.536 -1.55 -1.32 -0.105 -0.236 -0.13 -0.182 -0.188913476664919 -0.185065785039769 -0.9462 -0.7047 3069428 PK04_102269 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N18 compound treatment -0.967 -0.979 -0.84 -0.744 -0.875 -0.48 -0.185 -0.191913476664919 -0.18800468259711 -0.8709 -0.8844 3189269 PK04_102270 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N19 compound treatment -1.44 -1.45 -1.24 -1.103 -1.23 -0.68 -0.923 -0.929913476664919 -0.910973481702974 -1.6364 -0.9717 3070277 PK04_102271 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N20 compound treatment -0.44 -0.452 -0.39 -0.074 -0.205 -0.11 -0.71 -0.716913476664919 -0.702311755131769 -0.6939 -0.8572 3069270 PK04_102272 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N21 compound treatment -0.759 -0.771 -0.66 -0.385 -0.516 -0.29 -1.067 -1.07391347666492 -1.05204056445534 -1.1525 -0.9048 3070278 PK04_102273 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5CCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N22 compound treatment -0.481 -0.493 -0.42 -1.029 -1.16 -0.64 -0.56 -0.566913476664919 -0.555366877264724 -0.934 -0.9863 3070279 PK04_102274 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N23 compound treatment -0.282 -0.294 -0.25 -0.488 -0.619 -0.34 0.077 0.0700865233350813 0.0686590374106623 -0.3029 -0.7045 3070280 PK04_102275 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 N24 compound treatment -0.29 -0.302 -0.26 0.103 -0.0278 -0.02 -0.215 -0.221913476664919 -0.217393658170519 -0.2834 -0.8389 3189270 PK04_102276 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O01 compound treatment -0.714 -0.726 -0.62 -0.639 -0.77 -0.43 -0.808 -0.814913476664919 -0.798315742004906 -1.0649 -0.9707 3189271 PK04_102277 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(c5ccccc53)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O02 compound treatment -1.439 -1.45 -1.24 -0.957 -1.09 -0.6 -1.25 -1.25691347666492 -1.23131331545313 -1.7742 -0.9599 3070281 PK04_102278 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N(C=O)c5ccccc5)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O03 compound treatment -1.433 -1.44 -1.24 -0.923 -1.05 -0.58 -0.889 -0.895913476664919 -0.87766597605311 -1.5563 -0.9586 3189272 PK04_102279 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O04 compound treatment -0.515 -0.527 -0.45 0.381 0.25 0.14 -0.667 -0.673913476664919 -0.660187556809883 -0.5614 -0.6922 3189273 PK04_102280 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O05 compound treatment -0.37 -0.382 -0.33 0.154 0.0232 0.01 -0.885 -0.891913476664919 -0.873747445976656 -0.6856 -0.7349 3070282 PK04_102281 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O06 compound treatment -0.303 -0.315 -0.27 0.659 0.528 0.29 -0.655 -0.661913476664919 -0.648431966580519 -0.3613 -0.4752 3189274 PK04_102282 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6cccc7cccc5c67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O07 compound treatment 0.833 0.821 0.7 0.155 0.0242 0.01 -0.429 -0.435913476664919 -0.427035017260838 0.1665 0.2026 3070283 PK04_102283 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O08 compound treatment -0.767 -0.779 -0.67 -0.703 -0.834 -0.46 -1.214 -1.22091347666492 -1.19604654476504 -1.3411 -0.9284 3189275 PK04_102284 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N(C=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O09 compound treatment -0.75 -0.762 -0.65 0.029 -0.102 -0.06 -0.273 -0.279913476664919 -0.27421234427911 -0.5669 -0.7995 3189276 PK04_102285 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(C)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O10 compound treatment -0.9 -0.912 -0.78 0.795 0.664 0.37 0.097 0.0900865233350813 0.088251687792935 -0.1873 -0.2162 3070284 PK04_102286 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O11 mock treatment 0.067 0.0551 0.05 -0.056 -0.187 -0.1 0.034 0.0270865233350813 0.0265348390887759 -0.0171 -0.1464 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O12 mock treatment -0.73 -0.742 -0.63 -1.154 -1.28 -0.71 -0.829 -0.835913476664919 -0.818888024906292 -1.249 -0.9945 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O13 compound treatment -0.8 -0.812 -0.69 -0.625 -0.756 -0.42 -0.885 -0.891913476664919 -0.873747445976656 -1.1464 -0.9621 3189277 PK04_102287 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(C)c4ccccc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O14 compound treatment -1.394 -1.41 -1.2 0.053 -0.0778 -0.04 -0.467 -0.473913476664919 -0.464261052987156 -0.9869 -0.7654 3189278 PK04_102288 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(NC(=O)[C@H](C)O)cc43 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O15 compound treatment -0.733 -0.745 -0.64 0.378 0.247 0.14 -0.212 -0.218913476664919 -0.214454760613179 -0.4127 -0.6017 3070285 PK04_102289 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(c4ccccc43)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O16 compound treatment 0.633 0.621 0.53 1.5 1.37 0.61 -0.133 -0.139913476664919 -0.137063791603201 0.5804 0.7067 3189279 PK04_102290 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@]4(O[C@H](CCn5cc(nn5)[C@H](O)c6ccccc6)[C@H]([C@@H]4C)[Si](C)(C)c7ccc(OC)cc7)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O17 compound treatment -0.065 -0.0769 -0.07 -0.5 -0.631 -0.35 -0.233 -0.239913476664919 -0.235027043514565 -0.3749 -0.881 3070286 PK04_102291 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(CC=C)c6ccc(cc63)N7C(=O)c8cccc9cccc7c89 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O18 compound treatment -0.138 -0.15 -0.13 0.65 0.519 0.29 -0.536 -0.542913476664919 -0.531855696805997 -0.2154 -0.3487 3189280 PK04_102292 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCCCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O19 compound treatment 1.273 1.26 0.95 -0.769 -0.9 -0.5 -0.818 -0.824913476664919 -0.808112067196042 -0.2029 -0.1508 3189281 PK04_102293 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O20 compound treatment -0.655 -0.667 -0.57 0.0 -0.131 -0.07 -1.321 -1.32791347666492 -1.3008672243102 -1.122 -0.7889 3070287 PK04_102294 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccc(cc4)N5CCCCC5=O)c6ccccc63 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O21 compound treatment -0.533 -0.545 -0.47 2.477 2.35 0.77 -0.014 -0.0209134766649187 -0.0204875218286786 0.161 0.1796 3189282 PK04_102295 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4cccc(c4)N5C(=O)COc6ccccc56)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O22 compound treatment -0.906 -0.918 -0.78 0.75 0.619 0.34 -0.081 -0.0879134766649187 -0.0861229006092922 -0.3053 -0.3548 3070288 PK04_102296 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(CC=C)c4ccc(cc43)N5C(=O)c6ccccc6Oc7ccccc57 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O23 compound treatment -0.613 -0.625 -0.53 0.083 -0.0478 -0.03 -0.003 -0.00991347666491874 -0.00971156411842859 -0.3293 -0.6155 3189283 PK04_102297 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(CC=C)c5ccc(cc53)N6C(=O)c7cccc8cccc6c78 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 O24 compound treatment -0.97 -0.982 -0.84 -0.178 -0.309 -0.17 0.125 0.118086523335081 0.115681398328117 -0.5165 -0.5974 3189284 PK04_102298 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCO)C(=O)N(Cc4ccc(NC(=O)C)cc4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P01 compound treatment 0.229 0.217 0.19 -0.895 -1.03 -0.57 -0.703 -0.709913476664919 -0.695454327497974 -0.6216 -0.6785 3070289 PK04_102299 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(CCO)nn4)C(=O)N(Cc5ccc(cc5)N6CCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P02 compound treatment -0.556 -0.568 -0.49 -0.28 -0.411 -0.23 -0.679 -0.685913476664919 -0.671943147039247 -0.7994 -0.93 3069953 PK04_102300 CO[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P03 compound treatment -0.053 -0.0649 -0.06 -0.395 -0.526 -0.29 -0.143 -0.149913476664919 -0.146860116794338 -0.2846 -0.8616 3189285 PK04_102301 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4Cc5ccccc5C[C@H]4CO)C(=O)N(Cc6cccc(c6)N7C(=O)COc8ccccc78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P04 compound treatment -0.448 -0.46 -0.39 -0.421 -0.552 -0.3 -0.187 -0.193913476664919 -0.189963947635338 -0.5128 -0.9627 3070290 PK04_102302 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P05 compound treatment -0.452 -0.464 -0.4 -0.214 -0.345 -0.19 -0.228 -0.234913476664919 -0.230128880918997 -0.4719 -0.9503 3189394 PK04_102303 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(CCO)nn4)C(=O)N(C)c5c3cc(C)cc5Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P06 compound treatment -0.889 -0.901 -0.77 2.2 2.07 0.73 -0.552 -0.558913476664919 -0.547529817111815 -0.3392 -0.284 3069907 PK04_102304 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P07 compound treatment -0.37 -0.382 -0.33 0.375 0.244 0.13 -0.643 -0.649913476664919 -0.636676376351156 -0.4782 -0.6567 3189395 PK04_102305 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(Cc6cccc(c6)N7CCC7=O)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P08 compound treatment -0.857 -0.869 -0.74 -0.577 -0.708 -0.39 -0.783 -0.789913476664919 -0.773824929027065 -1.1016 -0.9647 3069314 PK04_102306 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P09 compound treatment -0.419 -0.431 -0.37 -1.175 -1.31 -0.72 -0.722 -0.728913476664919 -0.714067345361133 -1.0416 -0.9645 3070291 PK04_102307 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6CCCCC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P10 compound treatment -0.5 -0.512 -0.44 -0.692 -0.823 -0.45 -0.381 -0.387913476664919 -0.380012656343383 -0.7346 -0.9972 3189396 PK04_102308 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P11 mock treatment 0.0 -0.0119 -0.01 0.39 0.259 0.14 0.222 0.215086523335081 0.21070575268214 0.1985 0.7784 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P12 mock treatment -0.735 -0.747 -0.64 0.156 0.0252 0.01 0.756 0.749086523335081 0.733829517888821 0.063 0.0648 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P13 compound treatment -0.333 -0.345 -0.29 0.675 0.544 0.3 0.294 0.287086523335081 0.281239294058321 0.1657 0.3273 3189397 PK04_102309 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N(CCO)Cc4ccccc4)C(=O)N(Cc5cccc(c5)N6C(=O)c7cccc8cccc6c78)c9ccccc93 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P14 compound treatment -0.686 -0.698 -0.6 -0.889 -1.02 -0.56 -0.742 -0.748913476664919 -0.733659995743406 -1.0935 -0.9933 3070292 PK04_102310 OCCOc1ccc(cc1)[C@H](O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P15 compound treatment -0.513 -0.525 -0.45 -0.5 -0.631 -0.35 -0.649 -0.655913476664919 -0.642554171465837 -0.8314 -0.9692 3070293 PK04_102311 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([C@H]4C)[Si](C)(C)c6ccc(OC)cc6)c7ccccc37)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P16 compound treatment 0.258 0.246 0.21 0.231 0.1 0.06 0.118 0.111086523335081 0.108823970694321 0.2163 0.889 3070292 PK04_102312 OCCOc1ccc(cc1)[C@H](O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P17 compound treatment -0.361 -0.373 -0.32 -0.409 -0.54 -0.3 -0.75 -0.756913476664919 -0.741497055896315 -0.7844 -0.9116 3189398 PK04_102313 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5ccc(cc5)N6CCOC6=O)c7ccccc73 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P18 compound treatment -0.241 -0.253 -0.22 1.529 1.4 0.62 0.4 0.393086523335081 0.385080341084367 0.4539 0.598 3070294 PK04_102314 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P19 compound treatment -0.069 -0.0809 -0.07 -0.441 -0.572 -0.32 -1.594 -1.60091347666492 -1.56830690202822 -1.1278 -0.7043 3189399 PK04_102315 COc1ccc(cc1)[Si](C)(C)[C@@H]2[C@@H](C)[C@@]3(O[C@H]2CC(=O)N4CCC[C@H]4CO)C(=O)N(Cc5cccc(c5)N6C(=O)COc7ccccc67)c8ccccc83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P20 compound treatment -0.704 -0.716 -0.61 -0.889 -1.02 -0.56 -0.618 -0.624913476664919 -0.612185563373315 -1.0322 -0.9993 3070290 PK04_102316 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P21 compound treatment -1.206 -1.22 -1.04 -0.022 -0.153 -0.08 -0.955 -0.961913476664919 -0.94232172231461 -1.194 -0.8487 3189400 PK04_102317 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccc(cc53)N6CCC6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P22 compound treatment -0.895 -0.907 -0.78 -0.708 -0.839 -0.46 -0.409 -0.415913476664919 -0.407442366878565 -0.9506 -0.9591 3070295 PK04_102318 COc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P23 compound treatment -1.071 -1.08 -0.93 -1.571 -1.7 -0.94 -0.8 -0.806913476664919 -0.790478681851996 -1.534 -0.9971 3189401 PK04_102319 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCn4cc(nn4)[C@H](O)c5ccccc5)C(=O)N(C)c6c3cc(C)cc6Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2102 P24 compound treatment 1.0 0.988 0.84 -0.16 -0.291 -0.16 -0.167 -0.173913476664919 -0.170371297253065 0.2967 0.3384 3414053 PK04_102320 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A01 compound treatment -0.462 -0.474 -0.41 -0.321 -0.452 -0.25 -0.15 -0.156913476664919 -0.153717544428133 -0.4668 -0.9334 3070297 PK04_103001 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A02 compound treatment 0.034 0.0221 0.02 0.103 -0.0278 -0.02 -0.25 -0.256913476664919 -0.251680796339497 -0.1433 -0.5665 3189402 PK04_103002 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A03 compound treatment 0.167 0.155 0.13 0.071 -0.0598 -0.03 0.083 0.0760865233350813 0.0745368325253441 0.1005 0.6457 3070298 PK04_103003 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A04 compound treatment 0.353 0.341 0.29 0.792 0.661 0.37 0.542 0.535086523335081 0.524188158798503 0.682 0.971 3189403 PK04_103004 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A05 compound treatment -0.875 -0.887 -0.76 0.118 -0.0128 -0.01 -0.462 -0.468913476664919 -0.459362890391588 -0.7071 -0.7975 3070299 PK04_103005 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A06 compound treatment 0.943 0.931 0.8 1.356 1.23 0.58 -0.867 -0.873913476664919 -0.85611406063261 0.2996 0.2296 3189404 PK04_103006 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccc(OCCO)cc3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A07 compound treatment -0.667 -0.679 -0.58 -0.364 -0.495 -0.27 -0.897 -0.903913476664919 -0.885503036206019 -1.0043 -0.9184 3070300 PK04_103007 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A08 compound treatment -0.226 -0.238 -0.2 0.457 0.326 0.18 0.567 0.560086523335081 0.548678971776344 0.3034 0.4955 3189405 PK04_103008 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A09 compound treatment -0.758 -0.77 -0.66 -0.091 -0.222 -0.12 0.192 0.185086523335081 0.18131677710873 -0.3462 -0.499 3189406 PK04_103009 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A10 compound treatment -0.553 -0.565 -0.48 -0.763 -0.894 -0.49 -0.083 -0.0899134766649188 -0.0880821656475195 -0.6149 -0.8829 3070355 PK04_103010 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A11 compound treatment -0.864 -0.876 -0.75 -0.628 -0.759 -0.42 -0.182 -0.188913476664919 -0.185065785039769 -0.7814 -0.8899 3189407 PK04_103011 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A12 compound treatment -0.756 -0.768 -0.66 -0.543 -0.674 -0.37 -0.217 -0.223913476664919 -0.219352923208747 -0.7207 -0.9169 3189408 PK04_103012 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccc(CO)o2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A13 mock treatment -0.385 -0.397 -0.34 0.1 -0.0308 -0.02 -0.286 -0.292913476664919 -0.286947567027588 -0.3714 -0.8352 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A14 mock treatment -0.6 -0.612 -0.52 -0.812 -0.943 -0.52 5.769 5.76208652333508 1.76993912683385 0.419 0.2185 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A15 compound treatment -0.192 -0.204 -0.17 -0.606 -0.737 -0.41 -0.565 -0.571913476664919 -0.560265039860292 -0.6592 -0.923 3070356 PK04_103013 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A16 compound treatment -0.222 -0.234 -0.2 2.929 2.8 0.81 0.636 0.629086523335081 0.616273615595185 0.7095 0.6827 3189409 PK04_103014 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A17 compound treatment -0.29 -0.302 -0.26 -0.714 -0.845 -0.47 -0.75 -0.756913476664919 -0.741497055896315 -0.8467 -0.9269 3070357 PK04_103015 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A18 compound treatment -0.032 -0.0439 -0.04 -0.486 -0.617 -0.34 0.76 0.753086523335081 0.737748047965276 0.2075 0.255 3189410 PK04_103016 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A19 compound treatment -0.76 -0.772 -0.66 -0.324 -0.455 -0.25 -0.769 -0.775913476664919 -0.760110073759474 -0.965 -0.9301 3070358 PK04_103017 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A20 compound treatment 0.042 0.0301 0.03 3.926 3.8 0.89 3.333 3.32608652333508 1.5603957158829 1.4292 0.7957 3189411 PK04_103018 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A21 compound treatment 0.0 -0.0119 -0.01 -0.486 -0.617 -0.34 1.231 1.22408652333508 1.07992623549515 0.4208 0.3716 3070359 PK04_103019 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A22 compound treatment 0.03 0.0181 0.02 2.472 2.34 0.76 0.222 0.215086523335081 0.21070575268214 0.5721 0.7211 3189412 PK04_103020 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A23 compound treatment -0.556 -0.568 -0.49 -0.535 -0.666 -0.37 -0.061 -0.0679134766649187 -0.0665302502270195 -0.5312 -0.8667 3070360 PK04_103021 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 A24 compound treatment -0.875 -0.887 -0.76 0.595 0.464 0.26 -0.293 -0.299913476664919 -0.293804994661383 -0.4594 -0.5387 3189413 PK04_103022 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B01 compound treatment -1.222 -1.23 -1.06 -0.519 -0.65 -0.36 -1.0 -1.00691347666492 -0.986405185674724 -1.386 -0.9312 3189525 PK04_103023 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B02 compound treatment -1.079 -1.09 -0.93 -0.471 -0.602 -0.33 -0.316 -0.322913476664919 -0.316336542600997 -0.9132 -0.8784 3070361 PK04_103024 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B03 compound treatment -0.25 -0.262 -0.22 -0.154 -0.285 -0.16 -0.333 -0.339913476664919 -0.332990295425929 -0.4124 -0.9568 3189526 PK04_103025 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B04 compound treatment 1.909 1.9 1.13 5.313 5.18 0.96 0.4 0.393086523335081 0.385080341084367 1.4312 0.9325 3189527 PK04_103026 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B05 compound treatment -0.778 -0.79 -0.68 -1.054 -1.18 -0.65 -0.625 -0.631913476664919 -0.61904299100711 -1.1254 -0.9994 3070362 PK04_103027 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B06 compound treatment -0.156 -0.168 -0.14 0.125 -0.00581 0.0 -0.448 -0.454913476664919 -0.445648035123997 -0.342 -0.7305 3189528 PK04_103028 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B07 compound treatment 0.741 0.729 0.62 2.909 2.78 0.81 1.154 1.14708652333508 1.04658609005918 1.4323 0.9788 3070363 PK04_103029 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B08 compound treatment 0.2 0.188 0.16 -0.034 -0.165 -0.09 0.071 0.0640865233350812 0.0627812422959805 0.0765 0.392 3189529 PK04_103030 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3c5ccc(CO)cc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B09 compound treatment 0.182 0.17 0.15 1.386 1.26 0.59 0.0 -0.00691347666491874 -0.00677266656108768 0.4183 0.693 3189530 PK04_103031 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B10 compound treatment -0.074 -0.0859 -0.07 -0.735 -0.866 -0.48 -0.435 -0.441913476664919 -0.432912812375519 -0.5686 -0.8755 3070364 PK04_103032 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4ccc(CN5CCCC5)cc4)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B11 compound treatment -0.378 -0.39 -0.33 -0.444 -0.575 -0.32 -0.37 -0.376913476664919 -0.369236698633133 -0.5891 -0.998 3189531 PK04_103033 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B12 compound treatment -0.333 -0.345 -0.29 0.789 0.658 0.36 -0.556 -0.562913476664919 -0.551448347188269 -0.2786 -0.3851 3189532 PK04_103034 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B13 mock treatment 0.394 0.382 0.33 -1.0 -1.13 -0.62 -0.2 -0.206913476664919 -0.202699170383815 -0.2892 -0.3941 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B14 mock treatment -0.464 -0.476 -0.41 0.333 0.202 0.11 0.038 0.0310865233350813 0.0304533691652305 -0.1528 -0.3613 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B15 compound treatment -0.825 -0.837 -0.72 -0.667 -0.798 -0.44 0.28 0.273086523335081 0.26752443879073 -0.5132 -0.5819 3070365 PK04_103035 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B16 compound treatment 2.375 2.36 1.23 3.786 3.66 0.88 0.0 -0.00691347666491874 -0.00677266656108768 1.2126 0.8031 3189533 PK04_103036 CC1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc3ccccc3)/N1Cc4cccc(OC(F)(F)F)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B17 compound treatment -0.857 -0.869 -0.74 -0.658 -0.789 -0.44 -0.074 -0.0809134766649187 -0.0792654729754967 -0.7264 -0.8397 3070366 PK04_103037 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B18 compound treatment 0.228 0.216 0.18 1.026 0.895 0.49 0.207 0.200086523335081 0.196011264895435 0.502 0.8997 3189534 PK04_103038 CN1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B19 compound treatment -0.467 -0.479 -0.41 -0.088 -0.219 -0.12 -0.692 -0.698913476664919 -0.684678369787724 -0.7015 -0.8694 3189535 PK04_103039 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B20 compound treatment 1.032 1.02 0.86 0.775 0.644 0.36 -0.467 -0.473913476664919 -0.464261052987156 0.4335 0.4171 3070367 PK04_103040 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B21 compound treatment -1.5 -1.51 -1.29 0.219 0.0882 0.05 -0.857 -0.863913476664919 -0.846317735441474 -1.2069 -0.7807 3189536 PK04_103041 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B22 compound treatment 0.265 0.253 0.22 0.432 0.301 0.17 0.12 0.113086523335081 0.110783235732549 0.285 0.9673 3189537 PK04_103042 CN1C(=O)C2C(C3C(N(C)C2C=C3c4ccc(CO)cc4)c5cccs5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B23 compound treatment -0.659 -0.671 -0.57 0.163 0.0322 0.02 -0.36 -0.366913476664919 -0.359440373441997 -0.5284 -0.7804 3070368 PK04_103043 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 B24 compound treatment -0.156 -0.168 -0.14 0.094 -0.0368 -0.02 -0.522 -0.528913476664919 -0.518140841538406 -0.3938 -0.7319 3189538 PK04_103044 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C01 compound treatment -1.577 -1.59 -1.36 -0.618 -0.749 -0.41 -0.522 -0.528913476664919 -0.518140841538406 -1.3225 -0.8748 3070369 PK04_103045 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C02 compound treatment -0.633 -0.645 -0.55 -0.031 -0.162 -0.09 0.179 0.172086523335081 0.168581554360253 -0.2727 -0.4673 3189539 PK04_103046 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C03 compound treatment 0.571 0.559 0.48 -0.564 -0.695 -0.38 -0.027 -0.0339134766649187 -0.0332227445771559 0.0352 0.0573 3189540 PK04_103047 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C04 compound treatment -0.581 -0.593 -0.51 0.821 0.69 0.38 0.0 -0.00691347666491874 -0.00677266656108768 -0.0764 -0.1204 3070370 PK04_103048 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C05 compound treatment -0.484 -0.496 -0.42 0.784 0.653 0.36 -0.281 -0.287913476664919 -0.282049404432019 -0.1992 -0.3192 3189541 PK04_103049 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C06 compound treatment -0.419 -0.431 -0.37 -0.324 -0.455 -0.25 -1.033 -1.03991347666492 -1.01873305880547 -0.946 -0.8506 3189542 PK04_103050 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C07 compound treatment 0.135 0.123 0.11 1.176 1.05 0.53 -0.457 -0.463913476664919 -0.454464727796019 0.106 0.1497 3070371 PK04_103051 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C08 compound treatment -0.742 -0.754 -0.64 -0.568 -0.699 -0.39 -1.103 -1.10991347666492 -1.08730733514343 -1.2229 -0.9252 3189543 PK04_103052 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccc(CO)o3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C09 compound treatment -0.344 -0.356 -0.3 -0.187 -0.318 -0.18 0.243 0.236086523335081 0.231278035583526 -0.1436 -0.3413 3070372 PK04_103053 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C10 compound treatment -0.794 -0.806 -0.69 -0.289 -0.42 -0.23 0.097 0.0900865233350813 0.088251687792935 -0.4808 -0.6565 3189544 PK04_103054 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C11 mock treatment -0.657 -0.669 -0.57 -0.39 -0.521 -0.29 -0.485 -0.491913476664919 -0.481894438331201 -0.7746 -0.9666 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C12 mock treatment -1.0 -1.01 -0.87 -1.0 -1.13 -0.62 -0.902 -0.908913476664919 -0.890401198801587 -1.3744 -0.9888 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C13 compound treatment -0.414 -0.426 -0.36 0.103 -0.0278 -0.02 0.208 0.201086523335081 0.196990897414549 -0.1054 -0.2544 3189545 PK04_103055 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C14 compound treatment 0.185 0.173 0.15 -0.593 -0.724 -0.4 0.5 0.493086523335081 0.48304359299573 0.1334 0.207 3189546 PK04_103056 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C15 mock treatment -0.2 -0.212 -0.18 -0.525 -0.656 -0.36 -0.143 -0.149913476664919 -0.146860116794338 -0.3986 -0.9249 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C16 mock treatment -0.593 -0.605 -0.52 -0.588 -0.719 -0.4 -0.519 -0.525913476664919 -0.515201943981065 -0.8254 -0.9931 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C17 compound treatment -0.594 -0.606 -0.52 -0.865 -0.996 -0.55 -1.172 -1.17891347666492 -1.15490197896227 -1.2836 -0.93 3070427 PK04_103057 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C18 compound treatment -0.111 -0.123 -0.11 2.286 2.16 0.74 0.25 0.243086523335081 0.238135463217321 0.505 0.6425 3189660 PK04_103058 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccccc3OCCO)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C19 compound treatment -0.357 -0.369 -0.32 1.462 1.33 0.6 1.028 1.02108652333508 0.987031221170681 0.7359 0.6138 3070428 PK04_103059 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C20 compound treatment 0.04 0.0281 0.02 0.306 0.175 0.1 1.862 1.85508652333508 1.29057431864929 0.8149 0.6295 3189661 PK04_103060 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C21 compound treatment -0.552 -0.564 -0.48 -0.429 -0.56 -0.31 -0.233 -0.239913476664919 -0.235027043514565 -0.5927 -0.9572 3189662 PK04_103061 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C22 compound treatment 0.032 0.0201 0.02 -1.0 -1.13 -0.62 -0.464 -0.470913476664919 -0.461322155429815 -0.6172 -0.7944 3070429 PK04_103062 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C23 compound treatment -0.5 -0.512 -0.44 -0.5 -0.631 -0.35 -0.714 -0.720913476664919 -0.706230285208224 -0.8617 -0.9564 3189663 PK04_103063 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 C24 compound treatment -0.581 -0.593 -0.51 -0.583 -0.714 -0.39 -0.725 -0.731913476664919 -0.717006242918474 -0.9344 -0.9707 3189664 PK04_103064 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3cccc(OCCO)c3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D01 compound treatment -0.581 -0.593 -0.51 0.222 0.0912 0.05 -0.4 -0.406913476664919 -0.398625674206542 -0.4937 -0.7633 3070430 PK04_103065 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D02 compound treatment 1.718 1.71 1.09 2.171 2.04 0.73 0.262 0.255086523335081 0.249891053446685 1.1919 0.8948 3189665 PK04_103066 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5ccc(CN6CCCC6)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D03 compound treatment -1.811 -1.82 -1.56 -1.35 -1.48 -0.82 -1.412 -1.41891347666492 -1.39001378354954 -2.1749 -0.9696 3070431 PK04_103067 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D04 compound treatment 2.298 2.29 1.21 2.852 2.72 0.81 2.649 2.64208652333508 1.45910274089542 2.0077 0.974 3189666 PK04_103068 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D05 compound treatment -0.687 -0.699 -0.6 -0.096 -0.227 -0.13 -0.784 -0.790913476664919 -0.774804561546178 -0.8647 -0.8766 3189667 PK04_103069 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D06 compound treatment 2.677 2.67 1.28 2.884 2.75 0.81 2.781 2.77408652333508 1.48116724497502 2.0582 0.9731 3189668 PK04_103070 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D07 compound treatment -1.167 -1.18 -1.01 -1.949 -2.08 -1.15 0.257 0.250086523335081 0.244992890851117 -1.1041 -0.7131 3070432 PK04_103071 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D08 compound treatment 0.189 0.177 0.15 0.62 0.489 0.27 1.429 1.42208652333508 1.15672262508112 0.9114 0.761 3189669 PK04_103072 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D09 compound treatment -1.088 -1.1 -0.94 -0.784 -0.915 -0.51 -0.551 -0.557913476664919 -0.546550184592701 -1.1504 -0.9591 3070433 PK04_103073 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D10 compound treatment 0.229 0.217 0.19 0.116 -0.0148 -0.01 0.029 0.0220865233350813 0.0216366764932078 0.115 0.6144 3189670 PK04_103074 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D11 mock treatment 0.239 0.227 0.19 0.0 -0.131 -0.07 1.588 1.58108652333508 1.2105886425924 0.7693 0.6264 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D12 mock treatment -0.648 -0.66 -0.56 0.522 0.391 0.22 -0.182 -0.188913476664919 -0.185065785039769 -0.3078 -0.4871 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D13 compound treatment -0.483 -0.495 -0.42 -1.441 -1.57 -0.87 -0.437 -0.443913476664919 -0.434872077413747 -0.9969 -0.9408 3189671 PK04_103075 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D14 compound treatment -0.548 -0.56 -0.48 -0.5 -0.631 -0.35 -0.931 -0.937913476664919 -0.918810541855883 -1.0081 -0.9223 3070434 PK04_103076 NC(=O)N1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D15 mock treatment -0.394 -0.406 -0.35 7.676 7.55 1.03 -0.187 -0.193913476664919 -0.189963947635338 0.2862 0.2588 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D16 mock treatment 0.733 0.721 0.62 0.118 -0.0128 -0.01 0.556 0.549086523335081 0.537903014066094 0.6625 0.8096 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D17 compound treatment -1.0 -1.01 -0.87 -0.39 -0.521 -0.29 -0.585 -0.591913476664919 -0.579857690242565 -1.0005 -0.9259 3189672 PK04_103077 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D18 compound treatment -0.633 -0.645 -0.55 -0.611 -0.742 -0.41 -0.483 -0.489913476664919 -0.479935173292974 -0.8321 -0.9929 3189673 PK04_103078 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D19 compound treatment 0.256 0.244 0.21 -0.632 -0.763 -0.42 -1.846 -1.85291347666492 -1.81517429684486 -1.1709 -0.6244 3070435 PK04_103079 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D20 compound treatment -0.63 -0.642 -0.55 -0.379 -0.51 -0.28 -0.656 -0.662913476664919 -0.649411599099633 -0.8545 -0.9539 3189674 PK04_103080 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)CC2)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D21 compound treatment -1.667 -1.68 -1.44 -0.389 -0.52 -0.29 -1.032 -1.03891347666492 -1.01775342628636 -1.5823 -0.8874 3189675 PK04_103081 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D22 compound treatment -2.065 -2.08 -1.78 -0.167 -0.298 -0.16 -0.944 -0.950913476664919 -0.93154576460436 -1.6582 -0.8241 3070436 PK04_103082 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D23 compound treatment -1.703 -1.71 -1.47 -1.574 -1.7 -0.94 -1.722 -1.72891347666492 -1.69369986447477 -2.3684 -0.9745 3189676 PK04_103083 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 D24 compound treatment -0.875 -0.887 -0.76 0.105 -0.0258 -0.01 -0.778 -0.784913476664919 -0.768926766431496 -0.89 -0.824 3070437 PK04_103084 CN1CCC(=CC1C2CC2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E01 mock treatment -0.192 -0.204 -0.17 0.346 0.215 0.12 0.2 0.193086523335081 0.18915383726164 0.0772 0.2725 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E02 mock treatment 0.115 0.103 0.09 -0.074 -0.205 -0.11 -0.048 -0.0549134766649187 -0.0537950274785422 -0.0455 -0.2969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E03 compound treatment 0.583 0.571 0.49 -0.069 -0.2 -0.11 -0.105 -0.111913476664919 -0.109634081068019 0.1549 0.3022 3189677 PK04_103085 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E04 compound treatment -0.286 -0.298 -0.25 -0.5 -0.631 -0.35 0.19 0.183086523335081 0.179357512070503 -0.2448 -0.5236 3070438 PK04_103086 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E05 compound treatment 0.0 -0.0119 -0.01 0.185 0.0542 0.03 0.545 0.538086523335081 0.527127056355844 0.3158 0.598 3189678 PK04_103087 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E06 compound treatment -0.172 -0.184 -0.16 -0.097 -0.228 -0.13 -0.28 -0.286913476664919 -0.281069771912906 -0.3257 -0.942 3189679 PK04_103088 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E07 compound treatment -0.636 -0.648 -0.55 0.2 0.0692 0.04 -0.08 -0.0869134766649187 -0.0851432680901786 -0.3469 -0.6175 3189680 PK04_103089 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E08 compound treatment -0.192 -0.204 -0.17 -0.333 -0.464 -0.26 0.208 0.201086523335081 0.196990897414549 -0.1349 -0.3673 3070490 PK04_103090 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E09 mock treatment -0.6 -0.612 -0.52 -0.545 -0.676 -0.37 0.12 0.113086523335081 0.110783235732549 -0.4537 -0.6956 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E10 mock treatment -0.345 -0.357 -0.31 0.031 -0.0998 -0.06 -0.615 -0.621913476664919 -0.609246665815974 -0.5598 -0.8188 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E11 compound treatment -0.714 -0.726 -0.62 0.019 -0.112 -0.06 0.194 0.187086523335081 0.183276042146958 -0.2882 -0.4433 3187704 PK04_103091 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E12 compound treatment -0.246 -0.258 -0.22 -0.059 -0.19 -0.1 -0.366 -0.372913476664919 -0.365318168556678 -0.3988 -0.9075 3070491 PK04_103092 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E13 compound treatment -0.25 -0.262 -0.22 -0.214 -0.345 -0.19 -0.083 -0.0899134766649188 -0.0880821656475195 -0.2902 -0.9453 3187705 PK04_103093 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E14 compound treatment 0.222 0.21 0.18 -0.5 -0.631 -0.35 -0.095 -0.101913476664919 -0.0998377558768831 -0.1552 -0.3834 3187706 PK04_103094 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E15 compound treatment -0.9 -0.912 -0.78 -0.679 -0.81 -0.45 -0.25 -0.256913476664919 -0.251680796339497 -0.8539 -0.9146 3070492 PK04_103095 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E16 compound treatment -0.643 -0.655 -0.56 -0.594 -0.725 -0.4 -0.174 -0.180913476664919 -0.17722872488686 -0.6569 -0.924 3187707 PK04_103096 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E17 mock treatment 0.125 0.113 0.1 4.192 4.06 0.91 0.238 0.231086523335081 0.226379872987958 0.7092 0.756 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E18 mock treatment -0.167 -0.179 -0.15 0.219 0.0882 0.05 0.391 0.384086523335081 0.376263648412344 0.1571 0.384 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E19 compound treatment -0.387 -0.399 -0.34 2.556 2.43 0.77 -0.25 -0.256913476664919 -0.251680796339497 0.1048 0.1187 3070493 PK04_103097 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E20 compound treatment -0.286 -0.298 -0.25 0.125 -0.00581 0.0 -0.76 -0.766913476664919 -0.751293381087451 -0.5827 -0.7345 3187708 PK04_103098 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E21 compound treatment -0.417 -0.429 -0.37 4.192 4.06 0.91 0.308 0.301086523335081 0.294954149325912 0.4812 0.4717 3187709 PK04_103099 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E22 compound treatment -1.065 -1.08 -0.92 -0.944 -1.07 -0.59 -0.259 -0.265913476664919 -0.260497489011519 -1.025 -0.91 3070494 PK04_103100 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E23 compound treatment -0.368 -0.38 -0.32 -0.366 -0.497 -0.27 -0.273 -0.279913476664919 -0.27421234427911 -0.5044 -0.9967 3187710 PK04_103101 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 E24 compound treatment -0.469 -0.481 -0.41 -0.5 -0.631 -0.35 -0.425 -0.431913476664919 -0.423116487184383 -0.683 -0.9966 3187711 PK04_103102 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F01 mock treatment 0.593 0.581 0.5 0.074 -0.0568 -0.03 -0.182 -0.188913476664919 -0.185065785039769 0.1619 0.3048 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F02 mock treatment -0.25 -0.262 -0.22 0.185 0.0542 0.03 0.16 0.153086523335081 0.149968536497094 -0.0254 -0.0937 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F03 compound treatment -0.902 -0.914 -0.78 -0.541 -0.672 -0.37 -0.464 -0.470913476664919 -0.461322155429815 -0.9319 -0.9504 3070495 PK04_103103 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F04 compound treatment -0.242 -0.254 -0.22 0.037 -0.0938 -0.05 0.08 0.0730865233350813 0.0715979349680032 -0.1139 -0.4861 3187712 PK04_103104 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F05 compound treatment -0.533 -0.545 -0.47 -0.467 -0.598 -0.33 -0.379 -0.385913476664919 -0.378053391305156 -0.678 -0.9899 3070496 PK04_103105 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F06 compound treatment -0.407 -0.419 -0.36 0.129 -0.00181 0.0 0.167 0.160086523335081 0.15682596413089 -0.1168 -0.2988 3187713 PK04_103106 CN1C(C2CC2)C3C4C(C1C=C3c5ccc(CO)cc5)C(=O)N(C(=O)N)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F07 compound treatment -0.25 -0.262 -0.22 -0.171 -0.302 -0.17 -0.08 -0.0869134766649187 -0.0851432680901786 -0.2747 -0.9412 3070497 PK04_103107 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F08 compound treatment 0.333 0.321 0.27 0.121 -0.00981 -0.01 -1.083 -1.08991347666492 -1.06771468476116 -0.461 -0.4182 3187714 PK04_103108 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F09 mock treatment 0.273 0.261 0.22 -0.429 -0.56 -0.31 0.129 0.122086523335081 0.119599928404571 0.0194 0.0484 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F10 mock treatment 0.105 0.0931 0.08 -0.684 -0.815 -0.45 0.042 0.0350865233350813 0.034371899241685 -0.1942 -0.4234 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F11 compound treatment -0.857 -0.869 -0.74 -0.705 -0.836 -0.46 -0.556 -0.562913476664919 -0.551448347188269 -1.014 -0.9805 3187715 PK04_103109 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F12 compound treatment -0.703 -0.715 -0.61 -0.111 -0.242 -0.13 -0.391 -0.397913476664919 -0.389808981534519 -0.6551 -0.8887 3070498 PK04_103110 CC1C=C(CCCO)CCN1Cc2cccc(OC(F)(F)F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F13 compound treatment -1.071 -1.08 -0.93 -0.969 -1.1 -0.61 -0.65 -0.656913476664919 -0.643533803984951 -1.257 -0.9813 3187716 PK04_103111 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F14 compound treatment -1.345 -1.36 -1.16 -0.12 -0.251 -0.14 -1.095 -1.10191347666492 -1.07947027499052 -1.3731 -0.8632 3070499 PK04_103112 CN1CCC(=CC1c2cccs2)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F15 compound treatment 0.169 0.157 0.13 1.861 1.73 0.68 3.24 3.23308652333508 1.54832721820367 1.3637 0.804 3187717 PK04_103113 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F16 compound treatment -0.394 -0.406 -0.35 0.067 -0.0638 -0.04 -0.478 -0.484913476664919 -0.475037010697406 -0.495 -0.8399 3187718 PK04_103114 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F17 mock treatment -0.595 -0.607 -0.52 -0.158 -0.289 -0.16 -0.519 -0.525913476664919 -0.515201943981065 -0.6892 -0.9208 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F18 mock treatment 0.038 0.0261 0.02 -0.187 -0.318 -0.18 -0.125 -0.131913476664919 -0.129226731450292 -0.1631 -0.7441 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F19 compound treatment -0.839 -0.851 -0.73 -0.294 -0.425 -0.23 -0.385 -0.391913476664919 -0.383931186419838 -0.7773 -0.9086 3070500 PK04_103115 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F20 compound treatment -0.152 -0.164 -0.14 0.412 0.281 0.16 -0.852 -0.858913476664919 -0.841419572845906 -0.477 -0.5501 3187719 PK04_103116 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)CC1)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F21 compound treatment -0.625 -0.637 -0.54 -0.394 -0.525 -0.29 -0.481 -0.487913476664919 -0.477975908254747 -0.7578 -0.971 3070501 PK04_103117 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F22 compound treatment -0.469 -0.481 -0.41 -0.351 -0.482 -0.27 -0.25 -0.256913476664919 -0.251680796339497 -0.5364 -0.974 3187720 PK04_103118 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)CC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F23 compound treatment -0.9 -0.912 -0.78 -1.2 -1.33 -0.74 -0.591 -0.597913476664919 -0.585735485357247 -1.213 -0.993 3187721 PK04_103119 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 F24 compound treatment 0.0 -0.0119 -0.01 -0.111 -0.242 -0.13 0.2 0.193086523335081 0.18915383726164 0.0262 0.113 3070502 PK04_103120 CN1C(C2C3C(C1C=C2c4ccc(CO)cc4)C(=O)N(C(=O)N)C3=O)c5cccs5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G01 compound treatment -0.833 -0.845 -0.72 -0.312 -0.443 -0.24 -0.323 -0.329913476664919 -0.323193970234792 -0.745 -0.8993 3187722 PK04_103121 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G02 compound treatment 0.172 0.16 0.14 -0.926 -1.06 -0.58 -0.12 -0.126913476664919 -0.124328568854724 -0.3299 -0.5385 3187723 PK04_103122 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G03 mock treatment 0.25 0.238 0.2 0.147 0.0162 0.01 0.276 0.269086523335081 0.263605908714276 0.2749 0.8251 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G04 mock treatment -0.615 -0.627 -0.54 -0.258 -0.389 -0.21 0.037 0.0300865233350813 0.0294737366461168 -0.4165 -0.7203 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G05 compound treatment -0.343 -0.355 -0.3 -0.723 -0.854 -0.47 -0.333 -0.339913476664919 -0.332990295425929 -0.6399 -0.9808 3070503 PK04_103123 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G06 compound treatment -0.4 -0.412 -0.35 -0.794 -0.925 -0.51 -0.357 -0.363913476664919 -0.356501475884656 -0.7042 -0.9839 3187724 PK04_103124 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G07 compound treatment 0.067 0.0551 0.05 0.0 -0.131 -0.07 -0.63 -0.636913476664919 -0.623941153602678 -0.3748 -0.595 3070504 PK04_103125 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G08 compound treatment -0.643 -0.655 -0.56 -0.167 -0.298 -0.16 -0.379 -0.385913476664919 -0.378053391305156 -0.6366 -0.9154 3187725 PK04_103126 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G09 compound treatment -0.533 -0.545 -0.47 -0.195 -0.326 -0.18 -0.633 -0.639913476664919 -0.626880051160019 -0.7349 -0.9168 3187726 PK04_103127 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G10 compound treatment -0.552 -0.564 -0.48 0.0 -0.131 -0.07 -0.259 -0.265913476664919 -0.260497489011519 -0.4705 -0.8512 3070543 PK04_103128 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G11 compound treatment -0.306 -0.318 -0.27 -0.286 -0.417 -0.23 -0.786 -0.792913476664919 -0.776763826584406 -0.7384 -0.864 3187727 PK04_103129 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G12 compound treatment -0.657 -0.669 -0.57 -1.025 -1.16 -0.64 -0.75 -0.756913476664919 -0.741497055896315 -1.1271 -0.9943 3187844 PK04_103130 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G13 compound treatment -0.75 -0.762 -0.65 -0.7 -0.831 -0.46 -1.133 -1.13991347666492 -1.11669631071684 -1.2859 -0.9373 3070544 PK04_103131 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G14 compound treatment -0.517 -0.529 -0.45 -0.138 -0.269 -0.15 1.167 1.16008652333508 1.05236741672202 0.2607 0.2257 3187845 PK04_103132 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G15 compound treatment 1.743 1.73 1.09 1.565 1.43 0.62 -0.469 -0.475913476664919 -0.466220318025383 0.7235 0.5384 3070545 PK04_103133 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G16 compound treatment -0.897 -0.909 -0.78 0.472 0.341 0.19 -0.448 -0.454913476664919 -0.445648035123997 -0.5971 -0.6522 3187846 PK04_103134 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G17 compound treatment -0.033 -0.0449 -0.04 -0.184 -0.315 -0.17 -0.5 -0.506913476664919 -0.496588926117906 -0.4093 -0.7758 3070546 PK04_103135 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G18 compound treatment -0.75 -0.762 -0.65 -1.727 -1.86 -1.03 -0.759 -0.765913476664919 -0.750313748568337 -1.4021 -0.9813 3187847 PK04_103136 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G19 mock treatment -0.069 -0.0809 -0.07 -0.184 -0.315 -0.17 -0.222 -0.228913476664919 -0.224251085804315 -0.2698 -0.9237 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G20 mock treatment -0.333 -0.345 -0.29 -0.387 -0.518 -0.29 -0.357 -0.363913476664919 -0.356501475884656 -0.5413 -0.995 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G21 compound treatment -1.036 -1.05 -0.9 -0.101 -0.232 -0.13 -0.885 -0.891913476664919 -0.873747445976656 -1.0957 -0.871 3070547 PK04_103137 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G22 compound treatment -0.63 -0.642 -0.55 -0.368 -0.499 -0.28 0.4 0.393086523335081 0.385080341084367 -0.2537 -0.35 3187848 PK04_103138 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G23 compound treatment 3.059 3.05 1.33 1.103 0.972 0.51 -0.467 -0.473913476664919 -0.464261052987156 0.7941 0.5305 3070548 PK04_103139 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 G24 compound treatment -1.128 -1.14 -0.97 -0.553 -0.684 -0.38 -0.574 -0.580913476664919 -0.569081732532315 -1.1095 -0.9321 3187849 PK04_103140 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H01 compound treatment -0.667 -0.679 -0.58 -0.2 -0.331 -0.18 -0.533 -0.539913476664919 -0.528916799248656 -0.7461 -0.9253 3070549 PK04_103141 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H02 compound treatment -1.061 -1.07 -0.92 -0.515 -0.646 -0.36 -0.407 -0.413913476664919 -0.405483101840338 -0.9698 -0.911 3187850 PK04_103142 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H03 mock treatment 1.057 1.05 0.87 7.143 7.01 1.02 0.931 0.924086523335081 0.905265208733708 1.6135 0.9977 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H04 mock treatment -0.364 -0.376 -0.32 0.094 -0.0368 -0.02 -0.033 -0.0399134766649187 -0.0391005396918377 -0.2199 -0.6778 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H05 compound treatment -1.417 -1.43 -1.22 -0.73 -0.861 -0.48 -0.839 -0.845913476664919 -0.828684350097428 -1.4585 -0.9403 3187851 PK04_103143 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H06 compound treatment -1.107 -1.12 -0.96 -0.73 -0.861 -0.48 -0.808 -0.814913476664919 -0.798315742004906 -1.2879 -0.9656 3187852 PK04_103144 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H07 compound treatment -1.042 -1.05 -0.9 -0.556 -0.687 -0.38 -1.12 -1.12691347666492 -1.10396108796836 -1.3768 -0.9336 3070550 PK04_103145 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H08 compound treatment -0.25 -0.262 -0.22 0.097 -0.0338 -0.02 -0.111 -0.117913476664919 -0.115511876182701 -0.2068 -0.8184 3187853 PK04_103146 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C(=O)N)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H09 compound treatment -1.571 -1.58 -1.35 -0.167 -0.298 -0.16 -1.613 -1.61991347666492 -1.58691991989138 -1.7927 -0.8568 3070551 PK04_103147 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H10 compound treatment -1.586 -1.6 -1.37 -0.417 -0.548 -0.3 -0.432 -0.438913476664919 -0.429973914818178 -1.2119 -0.8278 3070552 PK04_103148 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H11 compound treatment -0.974 -0.986 -0.84 -0.579 -0.71 -0.39 -1.595 -1.60191347666492 -1.56928653454734 -1.6192 -0.8877 3187854 PK04_103149 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H12 compound treatment -0.065 -0.0769 -0.07 -0.158 -0.289 -0.16 -0.361 -0.367913476664919 -0.36042000596111 -0.3382 -0.8463 3070553 PK04_103150 CN1CCC(=CC1c2cccs2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H13 compound treatment -0.862 -0.874 -0.75 -0.781 -0.912 -0.5 -0.346 -0.352913476664919 -0.345725518174406 -0.9219 -0.9551 3187855 PK04_103151 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H14 compound treatment -1.206 -1.22 -1.04 -0.219 -0.35 -0.19 -1.185 -1.19191347666492 -1.16763720171075 -1.387 -0.8798 3187856 PK04_103152 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H15 compound treatment -0.861 -0.873 -0.75 -0.513 -0.644 -0.36 -0.594 -0.600913476664919 -0.588674382914587 -0.9762 -0.9618 3070554 PK04_103153 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H16 compound treatment -1.171 -1.18 -1.01 -0.957 -1.09 -0.6 -1.1 -1.10691347666492 -1.08436843758609 -1.5571 -0.9731 3187857 PK04_103154 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H17 compound treatment -1.184 -1.2 -1.02 -0.564 -0.695 -0.38 -0.727 -0.733913476664919 -0.718965507956701 -1.2272 -0.9384 3187858 PK04_103155 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H18 compound treatment -1.167 -1.18 -1.01 -1.088 -1.22 -0.67 -0.645 -0.651913476664919 -0.638635641389383 -1.3396 -0.9776 3070555 PK04_103156 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)CC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H19 mock treatment 0.063 0.0511 0.04 -0.212 -0.343 -0.19 0.231 0.224086523335081 0.219522445354162 0.0426 0.1453 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H20 mock treatment 0.4 0.388 0.33 0.313 0.182 0.1 0.615 0.608086523335081 0.595701332693798 0.5937 0.8613 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H21 compound treatment -0.581 -0.593 -0.51 -0.909 -1.04 -0.57 -0.155 -0.161913476664919 -0.158615707023701 -0.716 -0.915 3187859 PK04_103157 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H22 compound treatment -1.806 -1.82 -1.55 0.194 0.0632 0.03 -0.263 -0.269913476664919 -0.264416019087974 -1.0299 -0.653 3070556 PK04_103158 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H23 compound treatment -1.121 -1.13 -0.97 -0.585 -0.716 -0.4 -1.861 -1.86791347666492 -1.82986878463156 -1.8441 -0.8749 3187860 PK04_103159 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 H24 compound treatment 0.139 0.127 0.11 0.289 0.158 0.09 -0.545 -0.551913476664919 -0.540672389478019 -0.1989 -0.3563 3070597 PK04_103160 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I01 compound treatment 1.792 1.78 1.11 1.5 1.37 0.61 0.429 0.422086523335081 0.413489684138662 1.2306 0.9251 3187861 PK04_103161 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I02 compound treatment -0.452 -0.464 -0.4 -0.29 -0.421 -0.23 -0.333 -0.339913476664919 -0.332990295425929 -0.5555 -0.9785 3187862 PK04_103162 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I03 compound treatment 0.481 0.469 0.4 -0.414 -0.545 -0.3 0.375 0.368086523335081 0.360589528106526 0.266 0.4305 3070598 PK04_103163 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I04 compound treatment 0.393 0.381 0.33 -0.387 -0.518 -0.29 0.208 0.201086523335081 0.196990897414549 0.1367 0.2869 3187863 PK04_103164 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I05 mock treatment -0.148 -0.16 -0.14 -0.296 -0.427 -0.24 0.273 0.266086523335081 0.260667011156935 -0.0646 -0.1713 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I06 mock treatment -0.348 -0.36 -0.31 0.862 0.731 0.4 -0.318 -0.324913476664919 -0.318295807639224 -0.1281 -0.2138 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I07 compound treatment 2.444 2.43 1.24 -0.29 -0.421 -0.23 3.417 3.41008652333508 1.57091122290603 1.4878 0.7387 3070599 PK04_103165 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I08 compound treatment 0.138 0.126 0.11 0.375 0.244 0.13 -0.615 -0.621913476664919 -0.609246665815974 -0.2116 -0.3341 3187864 PK04_103166 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I09 compound treatment 3.323 3.31 1.36 -0.086 -0.217 -0.12 4.64 4.63308652333508 1.69237728549016 1.6925 0.7786 3187865 PK04_103167 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I10 compound treatment -0.353 -0.365 -0.31 0.457 0.326 0.18 -0.037 -0.0439134766649187 -0.0430190697682922 -0.1009 -0.278 3070600 PK04_103168 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I11 compound treatment -0.108 -0.12 -0.1 0.75 0.619 0.34 4.0 3.99308652333508 1.63527126832161 1.0825 0.6467 3187866 PK04_103169 COCC(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I12 compound treatment -0.143 -0.155 -0.13 0.953 0.822 0.45 0.389 0.382086523335081 0.374304383374117 0.402 0.6662 3187978 PK04_103170 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I13 compound treatment -0.191 -0.203 -0.17 -0.739 -0.87 -0.48 -0.182 -0.188913476664919 -0.185065785039769 -0.4845 -0.8915 3070601 PK04_103171 CCCCC(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I14 compound treatment -0.625 -0.637 -0.54 0.0 -0.131 -0.07 -0.048 -0.0549134766649187 -0.0537950274785422 -0.3872 -0.7015 3187979 PK04_103172 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I15 compound treatment -0.037 -0.0489 -0.04 -0.129 -0.26 -0.14 0.087 0.0800865233350813 0.0784553626017987 -0.0617 -0.3655 3070602 PK04_103173 CC(C)C(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I16 compound treatment 0.667 0.655 0.56 -0.654 -0.785 -0.43 0.19 0.183086523335081 0.179357512070503 0.1766 0.2416 3187980 PK04_103174 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I17 compound treatment -0.214 -0.226 -0.19 0.552 0.421 0.23 -0.478 -0.484913476664919 -0.475037010697406 -0.2514 -0.4464 3070603 PK04_103175 COCC(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I18 compound treatment -0.458 -0.47 -0.4 0.034 -0.0968 -0.05 -0.043 -0.0499134766649187 -0.048896864882974 -0.2911 -0.713 3187981 PK04_103176 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I19 compound treatment -0.032 -0.0439 -0.04 2.529 2.4 0.77 2.875 2.86808652333508 1.49606418328817 1.2874 0.7647 3070604 PK04_103177 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I20 compound treatment -0.552 -0.564 -0.48 -0.167 -0.298 -0.16 -1.074 -1.08091347666492 -1.05889799208913 -0.9847 -0.838 3187982 PK04_103178 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I21 mock treatment -0.259 -0.271 -0.23 -0.545 -0.676 -0.37 0.391 0.384086523335081 0.376263648412344 -0.1321 -0.2284 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I22 mock treatment -0.414 -0.426 -0.36 -0.323 -0.454 -0.25 -0.04 -0.0469134766649187 -0.0459579673256331 -0.3816 -0.8584 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I23 compound treatment -0.275 -0.287 -0.25 0.341 0.21 0.12 1.455 1.44808652333508 1.16596454789635 0.5986 0.5 3187983 PK04_103179 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 I24 compound treatment -0.432 -0.444 -0.38 0.368 0.237 0.13 -0.474 -0.480913476664919 -0.471118480620951 -0.4155 -0.6711 3070605 PK04_103180 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J01 compound treatment -0.233 -0.245 -0.21 -0.258 -0.389 -0.21 0.045 0.0380865233350813 0.0373107967990259 -0.2234 -0.7389 3187984 PK04_103181 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J02 compound treatment -0.474 -0.486 -0.42 0.304 0.173 0.1 0.538 0.531086523335081 0.520269628722049 0.1158 0.1721 3187985 PK04_103182 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J03 compound treatment -0.447 -0.459 -0.39 1.0 0.869 0.48 -0.125 -0.131913476664919 -0.129226731450292 -0.0238 -0.0376 3070606 PK04_103183 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J04 compound treatment -0.706 -0.718 -0.61 -0.649 -0.78 -0.43 -0.958 -0.964913476664919 -0.945260619871951 -1.149 -0.9522 3187986 PK04_103184 CN1CCC(=CC1c2ccc(CN3CCCC3)cc2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J05 mock treatment -0.973 -0.985 -0.84 -0.575 -0.706 -0.39 -0.571 -0.577913476664919 -0.566142834974974 -1.0383 -0.9551 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J06 mock treatment 0.44 0.428 0.37 -0.267 -0.398 -0.22 0.208 0.201086523335081 0.196990897414549 0.1982 0.4214 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J07 compound treatment -0.394 -0.406 -0.35 -0.029 -0.16 -0.09 0.08 0.0730865233350813 0.0715979349680032 -0.21 -0.5751 3187987 PK04_103185 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J08 compound treatment -0.393 -0.405 -0.35 -0.386 -0.517 -0.29 -0.481 -0.487913476664919 -0.477975908254747 -0.6407 -0.9772 3070607 PK04_103186 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3ccc(CN4CCCC4)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J09 compound treatment -0.24 -0.252 -0.22 -0.865 -0.996 -0.55 -0.767 -0.773913476664919 -0.758150808721246 -0.8798 -0.9152 3187988 PK04_103187 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J10 compound treatment 0.0 -0.0119 -0.01 1.25 1.12 0.55 0.217 0.210086523335081 0.205807590086571 0.432 0.7325 3070608 PK04_103188 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J11 compound treatment -0.592 -0.604 -0.52 -0.538 -0.669 -0.37 -0.52 -0.526913476664919 -0.516181576500178 -0.8095 -0.9892 3187989 PK04_103189 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J12 compound treatment 0.087 0.0751 0.06 0.156 0.0252 0.01 0.313 0.306086523335081 0.29985231192148 0.2182 0.711 3070609 PK04_103190 CN1CCC(=CC1C2CC2)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J13 compound treatment -1.437 -1.45 -1.24 -1.968 -2.1 -1.16 -1.5 -1.50691347666492 -1.47622144523154 -2.2372 -0.9946 3187990 PK04_103191 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J14 compound treatment 0.094 0.0821 0.07 0.3 0.169 0.09 -0.875 -0.881913476664919 -0.863951120785519 -0.4043 -0.4637 3187991 PK04_103192 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J15 compound treatment -0.392 -0.404 -0.35 -1.632 -1.76 -0.97 -0.962 -0.968913476664919 -0.949179149948405 -1.3098 -0.9334 3070610 PK04_103193 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J16 compound treatment -1.333 -1.34 -1.15 -0.094 -0.225 -0.12 -0.28 -0.286913476664919 -0.281069771912906 -0.8979 -0.7544 3187992 PK04_103194 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J17 compound treatment -0.657 -0.669 -0.57 -0.697 -0.828 -0.46 -0.481 -0.487913476664919 -0.477975908254747 -0.8703 -0.9951 3070654 PK04_103195 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J18 compound treatment 0.308 0.296 0.25 0.267 0.136 0.08 -0.13 -0.136913476664919 -0.13412489404586 0.1122 0.3787 3187993 PK04_103196 CN1C(C2CC2)C3C4C(C1C=C3CCCO)C(=O)N(C(=O)N)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J19 compound treatment -0.118 -0.13 -0.11 -0.387 -0.518 -0.29 -0.172 -0.178913476664919 -0.175269459848633 -0.3305 -0.9351 3070655 PK04_103197 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J20 compound treatment -1.0 -1.01 -0.87 0.189 0.0582 0.03 -0.28 -0.286913476664919 -0.281069771912906 -0.6433 -0.7066 3187994 PK04_103198 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J21 mock treatment 0.037 0.0251 0.02 -0.156 -0.287 -0.16 -0.519 -0.525913476664919 -0.515201943981065 -0.3766 -0.698 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J22 mock treatment 0.054 0.0421 0.04 0.333 0.202 0.11 0.458 0.451086523335081 0.441899027192958 0.3404 0.7446 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J23 compound treatment -0.217 -0.229 -0.2 -0.81 -0.941 -0.52 -0.538 -0.544913476664919 -0.533814961844224 -0.7214 -0.9363 3187995 PK04_103199 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 J24 compound treatment -0.909 -0.921 -0.79 0.179 0.0482 0.03 -0.806 -0.812913476664919 -0.796356476966678 -0.899 -0.8025 3070656 PK04_103200 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)CCCO)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K01 compound treatment -0.185 -0.197 -0.17 0.152 0.0212 0.01 -1.037 -1.04391347666492 -1.02265158888193 -0.6809 -0.6569 3187996 PK04_103201 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K02 compound treatment 0.7 0.688 0.59 0.464 0.333 0.18 0.0 -0.00691347666491874 -0.00677266656108768 0.4421 0.717 3187997 PK04_103202 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2cccc(OCCO)c2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K03 compound treatment 0.514 0.502 0.43 2.0 1.87 0.7 0.806 0.799086523335081 0.782811143844503 1.1048 0.9731 3070657 PK04_103203 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K04 compound treatment -0.625 -0.637 -0.54 0.588 0.457 0.25 -0.069 -0.0759134766649187 -0.0743673103799286 -0.2115 -0.3496 3187998 PK04_103204 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K05 compound treatment 0.188 0.176 0.15 -0.488 -0.619 -0.34 2.24 2.23308652333508 1.38067412053836 0.6866 0.4801 3070658 PK04_103205 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K06 compound treatment -0.069 -0.0809 -0.07 -0.167 -0.298 -0.16 -0.462 -0.468913476664919 -0.459362890391588 -0.4002 -0.812 3187999 PK04_103206 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K07 mock treatment -0.061 -0.0729 -0.06 -0.714 -0.845 -0.47 -0.138 -0.144913476664919 -0.141961954198769 -0.3875 -0.7877 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K08 mock treatment -0.13 -0.142 -0.12 -0.4 -0.531 -0.29 -0.04 -0.0469134766649187 -0.0459579673256331 -0.2659 -0.8291 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K09 compound treatment 3.828 3.82 1.41 0.0 -0.131 -0.07 0.129 0.122086523335081 0.119599928404571 0.8415 0.5938 3188000 PK04_103207 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K10 compound treatment 2.417 2.41 1.23 0.976 0.845 0.47 0.067 0.0600865233350813 0.0588627122195259 1.0161 0.7693 3070659 PK04_103208 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccc(OCCO)cc2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K11 compound treatment 2.091 2.08 1.17 0.25 0.119 0.07 -0.724 -0.730913476664919 -0.71602661039936 0.3021 0.2195 3188108 PK04_103209 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K12 compound treatment -0.868 -0.88 -0.75 0.818 0.687 0.38 1.022 1.01508652333508 0.984025001645088 0.353 0.2725 3188109 PK04_103210 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K13 compound treatment 4.368 4.36 1.46 2.412 2.28 0.76 7.679 7.67208652333508 1.86088129949715 2.3521 0.948 3070660 PK04_103211 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K14 compound treatment 0.133 0.121 0.1 -0.857 -0.988 -0.55 0.571 0.564086523335081 0.552597501852798 0.0637 0.0812 3188110 PK04_103212 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K15 mock treatment 0.0 -0.0119 -0.01 -0.167 -0.298 -0.16 0.032 0.0250865233350813 0.0245755740505487 -0.0867 -0.52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K16 mock treatment 0.133 0.121 0.1 1.25 1.12 0.55 -0.354 -0.360913476664919 -0.353562578327315 0.1747 0.263 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K17 compound treatment 3.485 3.47 1.38 3.279 3.15 0.84 2.355 2.34808652333508 1.40444830574151 2.0923 0.9779 3070661 PK04_103213 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K18 compound treatment -0.269 -0.281 -0.24 -0.969 -1.1 -0.61 -0.407 -0.413913476664919 -0.405483101840338 -0.7237 -0.9409 3188111 PK04_103214 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K19 compound treatment -0.594 -0.606 -0.52 0.59 0.459 0.25 0.276 0.269086523335081 0.263605908714276 -4.0E-4 -6.0E-4 3188112 PK04_103215 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K20 compound treatment 0.333 0.321 0.27 -0.03 -0.161 -0.09 -0.167 -0.173913476664919 -0.170371297253065 0.0089 0.0264 3070662 PK04_103216 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K21 compound treatment -0.258 -0.27 -0.23 -0.5 -0.631 -0.35 -1.308 -1.31491347666492 -1.28813200156172 -1.0782 -0.7961 3188113 PK04_103217 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K22 compound treatment -0.423 -0.435 -0.37 0.135 0.00419 0.0 -0.357 -0.363913476664919 -0.356501475884656 -0.4192 -0.8137 3188114 PK04_103218 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K23 mock treatment -0.2 -0.212 -0.18 0.4 0.269 0.15 0.0 -0.00691347666491874 -0.00677266656108768 -0.0226 -0.0964 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 K24 mock treatment -0.818 -0.83 -0.71 -1.475 -1.61 -0.89 -1.075 -1.08191347666492 -1.05987762460825 -1.534 -0.9872 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L01 compound treatment -1.267 -1.28 -1.09 -0.225 -0.356 -0.2 -0.031 -0.0379134766649187 -0.0371412746536104 -0.7663 -0.6893 3070663 PK04_103219 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L02 compound treatment -0.706 -0.718 -0.61 -0.829 -0.96 -0.53 0.654 0.647086523335081 0.63390700093923 -0.2947 -0.2862 3188115 PK04_103220 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L03 compound treatment -1.594 -1.61 -1.37 -0.343 -0.474 -0.26 -0.256 -0.262913476664919 -0.257558591454179 -1.0927 -0.7687 3070664 PK04_103221 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L04 compound treatment 0.088 0.0761 0.07 0.394 0.263 0.15 -0.516 -0.522913476664919 -0.512263046423724 -0.1742 -0.3247 3188116 PK04_103222 CC1C=C(CCCO)C=C(C(=O)OCCS(=O)(=O)C)C(=CN1Cc2cccc(OC(F)(F)F)c2)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L05 compound treatment -0.343 -0.355 -0.3 -0.486 -0.617 -0.34 -0.6 -0.606913476664919 -0.594552178029269 -0.7153 -0.9543 3070665 PK04_103223 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L06 compound treatment -0.448 -0.46 -0.39 -0.632 -0.763 -0.42 -1.0 -1.00691347666492 -0.986405185674724 -1.0399 -0.9102 3188117 PK04_103224 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L07 mock treatment -0.032 -0.0439 -0.04 -0.765 -0.896 -0.5 0.233 0.226086523335081 0.22148171039239 -0.1796 -0.3304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L08 mock treatment -0.37 -0.382 -0.33 -0.083 -0.214 -0.12 -0.364 -0.370913476664919 -0.363358903518451 -0.4665 -0.9282 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L09 compound treatment -0.594 -0.606 -0.52 -1.371 -1.5 -0.83 -0.14 -0.146913476664919 -0.143921219236997 -0.8614 -0.871 3188118 PK04_103225 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L10 compound treatment -0.419 -0.431 -0.37 -0.614 -0.745 -0.41 -0.325 -0.331913476664919 -0.325153235273019 -0.6381 -0.9954 3188119 PK04_103226 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L11 compound treatment -0.886 -0.898 -0.77 -0.674 -0.805 -0.44 -0.6 -0.606913476664919 -0.594552178029269 -1.0433 -0.9768 3070666 PK04_103227 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L12 compound treatment 0.073 0.0611 0.05 0.511 0.38 0.21 1.25 1.24308652333508 1.08783070193858 0.7795 0.7028 3188120 PK04_103228 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L13 compound treatment -0.778 -0.79 -0.68 -0.606 -0.737 -0.41 -0.645 -0.651913476664919 -0.638635641389383 -0.9938 -0.9793 3188121 PK04_103229 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L14 compound treatment -0.298 -0.31 -0.26 1.132 1.0 0.52 0.733 0.726086523335081 0.711297969949207 0.5581 0.6065 3188122 PK04_103230 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CO)cc3)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L15 mock treatment -0.629 -0.641 -0.55 -0.743 -0.874 -0.48 -0.036 -0.0429134766649187 -0.0420394372491786 -0.6195 -0.8467 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L16 mock treatment 0.0 -0.0119 -0.01 -0.196 -0.327 -0.18 0.026 0.0190865233350813 0.0186977789358669 -0.0993 -0.5462 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L17 compound treatment -1.083 -1.09 -0.94 -0.718 -0.849 -0.47 -1.133 -1.13991347666492 -1.11669631071684 -1.4561 -0.9511 3070709 PK04_103231 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L18 compound treatment -1.316 -1.33 -1.14 -0.143 -0.274 -0.15 -1.242 -1.24891347666492 -1.22347625530022 -1.4493 -0.8647 3188123 PK04_103232 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L19 compound treatment -0.517 -0.529 -0.45 -0.829 -0.96 -0.53 -1.75 -1.75691347666492 -1.72112957500995 -1.561 -0.8407 3070710 PK04_103233 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L20 compound treatment -0.714 -0.726 -0.62 -0.397 -0.528 -0.29 -0.792 -0.798913476664919 -0.782641621699087 -0.9786 -0.9404 3188124 PK04_103234 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L21 compound treatment 0.265 0.253 0.22 0.469 0.338 0.19 0.5 0.493086523335081 0.48304359299573 0.5118 0.9117 3070711 PK04_103235 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L22 compound treatment -0.789 -0.801 -0.68 0.725 0.594 0.33 -1.531 -1.53791347666492 -1.50659005332406 -1.0756 -0.6375 3188125 PK04_103236 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CN5CCCC5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L23 mock treatment -0.094 -0.106 -0.09 0.105 -0.0258 -0.01 -0.167 -0.173913476664919 -0.170371297253065 -0.1589 -0.8212 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 L24 mock treatment 1.684 1.67 1.08 -0.571 -0.702 -0.39 2.268 2.26108652333508 1.38660040231303 1.1998 0.6668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M01 compound treatment -1.214 -1.23 -1.05 0.125 -0.00581 0.0 0.043 0.0360865233350813 0.0353515317607987 -0.5866 -0.5593 3070712 PK04_103237 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M02 compound treatment -0.519 -0.531 -0.45 -0.367 -0.498 -0.28 0.238 0.231086523335081 0.226379872987958 -0.2902 -0.5029 3188126 PK04_103238 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccc(OCCO)cc3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M03 compound treatment 0.571 0.559 0.48 1.036 0.905 0.49 0.636 0.629086523335081 0.616273615595185 0.9157 0.9932 3070713 PK04_103239 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M04 compound treatment -0.069 -0.0809 -0.07 0.75 0.619 0.34 0.273 0.266086523335081 0.260667011156935 0.3081 0.7072 3188127 PK04_103240 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M05 compound treatment 0.308 0.296 0.25 0.918 0.787 0.44 0.636 0.629086523335081 0.616273615595185 0.7532 0.9465 3188128 PK04_103241 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M06 compound treatment -0.846 -0.858 -0.73 0.161 0.0302 0.02 -0.435 -0.441913476664919 -0.432912812375519 -0.6638 -0.7792 3070714 PK04_103242 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M07 compound treatment -0.393 -0.405 -0.35 1.533 1.4 0.62 0.615 0.608086523335081 0.595701332693798 0.501 0.5412 3188237 PK04_103243 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M08 compound treatment 0.129 0.117 0.1 3.08 2.95 0.83 0.04 0.0330865233350813 0.0324126342034578 0.5537 0.6646 3070715 PK04_103244 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccc(CO)o2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M09 mock treatment -1.069 -1.08 -0.92 -0.65 -0.781 -0.43 -0.621 -0.627913476664919 -0.615124460930656 -1.1379 -0.9553 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M10 mock treatment -0.848 -0.86 -0.74 -0.286 -0.417 -0.23 -0.308 -0.314913476664919 -0.308499482448088 -0.7356 -0.8863 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M11 compound treatment 0.025 0.0131 0.01 3.8 3.67 0.88 0.033 0.0260865233350813 0.0255552065696623 0.53 0.6012 3188238 PK04_103245 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M12 compound treatment -1.4 -1.41 -1.21 -1.156 -1.29 -0.71 0.242 0.235086523335081 0.230298403064412 -0.9746 -0.6864 3188239 PK04_103246 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M13 mock treatment -0.862 -0.874 -0.75 -1.276 -1.41 -0.78 -0.696 -0.702913476664919 -0.688596899864178 -1.2778 -0.9988 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M14 mock treatment -0.267 -0.279 -0.24 -0.629 -0.76 -0.42 -0.312 -0.318913476664919 -0.312418012524542 -0.5605 -0.9745 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M15 compound treatment 1.76 1.75 1.1 -0.321 -0.452 -0.25 -0.087 -0.0939134766649187 -0.092000695723974 0.4371 0.3866 3070716 PK04_103247 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M16 compound treatment 0.088 0.0761 0.07 -0.562 -0.693 -0.38 0.462 0.455086523335081 0.445817557269412 0.0739 0.125 3188240 PK04_103248 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M17 compound treatment 1.733 1.72 1.09 2.267 2.14 0.74 0.731 0.724086523335081 0.70933870491098 1.4668 0.9796 3070717 PK04_103249 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M18 compound treatment -0.172 -0.184 -0.16 1.871 1.74 0.68 -0.846 -0.852913476664919 -0.835541777731224 -0.18 -0.1653 3188241 PK04_103250 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M19 compound treatment 0.111 0.0991 0.08 0.818 0.687 0.38 0.24 0.233086523335081 0.228339138026185 0.4 0.8867 3188242 PK04_103251 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M20 compound treatment 0.03 0.0181 0.02 2.64 2.51 0.78 0.679 0.672086523335081 0.658397813917071 0.8415 0.8221 3070718 PK04_103252 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M21 compound treatment -0.161 -0.173 -0.15 0.276 0.145 0.08 -0.167 -0.173913476664919 -0.170371297253065 -0.1374 -0.5739 3188243 PK04_103253 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M22 compound treatment -0.278 -0.29 -0.25 0.146 0.0152 0.01 1.118 1.11108652333508 1.0302363009516 0.4565 0.4308 3188244 PK04_103254 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M23 compound treatment -0.735 -0.747 -0.64 0.463 0.332 0.18 0.111 0.104086523335081 0.101966543060526 -0.2039 -0.3032 3188245 PK04_103255 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 M24 compound treatment -0.314 -0.326 -0.28 -0.437 -0.568 -0.31 0.29 0.283086523335081 0.277320763981867 -0.1819 -0.3617 3070768 PK04_103256 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N01 compound treatment 1.531 1.52 1.04 -1.276 -1.41 -0.78 0.0 -0.00691347666491874 -0.00677266656108768 0.146 0.1126 3188246 PK04_103257 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N02 compound treatment -1.296 -1.31 -1.12 0.429 0.298 0.16 -0.5 -0.506913476664919 -0.496588926117906 -0.8372 -0.6781 3188247 PK04_103258 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)CCCO)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N03 compound treatment 0.094 0.0821 0.07 0.184 0.0532 0.03 -0.516 -0.522913476664919 -0.512263046423724 -0.2382 -0.46 3070772 PK04_103259 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N04 compound treatment 0.979 0.967 0.83 0.942 0.811 0.45 0.306 0.299086523335081 0.292994884287685 0.9054 0.919 3188248 PK04_103260 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N05 compound treatment -0.297 -0.309 -0.26 -0.114 -0.245 -0.14 0.538 0.531086523335081 0.520269628722049 0.0698 0.1165 3188249 PK04_103261 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N06 compound treatment -0.821 -0.833 -0.71 0.22 0.0892 0.05 -0.385 -0.391913476664919 -0.383931186419838 -0.6044 -0.7456 3188250 PK04_103262 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OCCS(=O)(=O)C)c4ccc(CO)cc4)C5CC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N07 compound treatment 0.441 0.429 0.37 0.182 0.0512 0.03 -0.071 -0.0779134766649187 -0.0763265754181558 0.1841 0.4899 3070060 PK04_103263 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N08 compound treatment 0.286 0.274 0.23 -0.5 -0.631 -0.35 -0.433 -0.439913476664919 -0.430953547337292 -0.3147 -0.523 3188251 PK04_103264 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)c3ccc(CN4CCCC4)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N09 mock treatment -0.258 -0.27 -0.23 0.135 0.00419 0.0 0.0 -0.00691347666491874 -0.00677266656108768 -0.1358 -0.5882 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N10 mock treatment -0.396 -0.408 -0.35 0.016 -0.115 -0.06 0.429 0.422086523335081 0.413489684138662 7.0E-4 0.0014 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N11 compound treatment -0.098 -0.11 -0.09 0.667 0.536 0.3 0.192 0.185086523335081 0.18131677710873 0.2215 0.6156 3070061 PK04_103265 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N12 compound treatment -0.018 -0.0299 -0.03 0.042 -0.0888 -0.05 0.476 0.469086523335081 0.459532412537003 0.2222 0.4801 3188252 PK04_103266 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N13 mock treatment 0.5 0.488 0.42 -0.333 -0.464 -0.26 0.217 0.210086523335081 0.205807590086571 0.2118 0.3987 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N14 mock treatment -0.13 -0.142 -0.12 -0.053 -0.184 -0.1 -0.1 -0.106913476664919 -0.104735918472451 -0.1892 -0.9969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N15 compound treatment -0.342 -0.354 -0.3 2.469 2.34 0.76 0.103 0.0960865233350812 0.0941294829076168 0.3209 0.3879 3070062 PK04_103267 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N16 compound treatment -2.878 -2.89 -2.47 -1.69 -1.82 -1.01 -1.944 -1.95091347666492 -1.911178283718 -3.1111 -0.9479 3188253 PK04_103268 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N17 compound treatment 2.152 2.14 1.19 1.686 1.56 0.65 0.69 0.683086523335081 0.669173771627321 1.4452 0.9584 3070063 PK04_103269 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N18 compound treatment -0.2 -0.212 -0.18 -0.226 -0.357 -0.2 -0.02 -0.0269134766649187 -0.0263653169433604 -0.2337 -0.8684 3188254 PK04_103270 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2ccc(CN3CCCC3)cc2)CCCO)C(=O)OCCS(=O)(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N19 compound treatment 0.9 0.888 0.76 0.0 -0.131 -0.07 -0.12 -0.126913476664919 -0.124328568854724 0.3249 0.4204 3070064 PK04_103271 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N20 compound treatment -2.368 -2.38 -2.03 -0.115 -0.246 -0.14 0.917 0.910086523335081 0.891550353466117 -0.7386 -0.3318 3188255 PK04_103272 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N21 compound treatment -0.483 -0.495 -0.42 -0.209 -0.34 -0.19 -0.808 -0.814913476664919 -0.798315742004906 -0.8136 -0.8817 3070065 PK04_103273 CCCCC(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N22 compound treatment -0.287 -0.299 -0.26 -2.435 -2.57 -1.42 0.298 0.291086523335081 0.285157824134776 -0.8016 -0.5457 3188256 PK04_103274 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2sc3ccccc3c2Cl)c4ccc(CN5CCCC5)cc4)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N23 compound treatment 1.132 1.12 0.9 -0.167 -0.298 -0.16 -0.458 -0.464913476664919 -0.455444360315133 0.1621 0.1585 3070066 PK04_103275 CC(C)C(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 N24 compound treatment 0.929 0.917 0.78 -0.296 -0.427 -0.24 1.116 1.10908652333508 1.02931299033989 0.9109 0.6925 3188257 PK04_103276 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O01 compound treatment 0.214 0.202 0.17 0.536 0.405 0.22 -0.167 -0.173913476664919 -0.170371297253065 0.1307 0.3958 3188258 PK04_103277 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O02 compound treatment -0.375 -0.387 -0.33 0.226 0.0952 0.05 0.033 0.0260865233350813 0.0255552065696623 -0.1459 -0.4342 3070067 PK04_103278 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O03 compound treatment -0.839 -0.851 -0.73 -0.081 -0.212 -0.12 -0.071 -0.0779134766649187 -0.0763265754181558 -0.5317 -0.7177 3188259 PK04_103279 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O04 compound treatment -0.429 -0.441 -0.38 0.25 0.119 0.07 1.217 1.21008652333508 1.07402249514991 0.4405 0.3863 3188369 PK04_103280 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O05 compound treatment -0.333 -0.345 -0.29 0.575 0.444 0.25 -0.516 -0.522913476664919 -0.512263046423724 -0.3243 -0.5067 3070068 PK04_103281 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O06 compound treatment -0.273 -0.285 -0.24 -0.333 -0.464 -0.26 -1.08 -1.08691347666492 -1.06477578720381 -0.9034 -0.8052 3188370 PK04_103282 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O07 compound treatment -0.286 -0.298 -0.25 0.0 -0.131 -0.07 -0.654 -0.660913476664919 -0.647452334061406 -0.5626 -0.8043 3070069 PK04_103283 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O08 compound treatment -0.32 -0.332 -0.28 -0.324 -0.455 -0.25 0.111 0.104086523335081 0.101966543060526 -0.2501 -0.6371 3188371 PK04_103284 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccc(CO)o3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O09 compound treatment -0.172 -0.184 -0.16 2.513 2.38 0.77 -1.038 -1.04491347666492 -1.02363122140104 -0.2375 -0.1841 3188372 PK04_103285 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O10 compound treatment -0.788 -0.8 -0.68 0.707 0.576 0.32 -0.222 -0.228913476664919 -0.224251085804315 -0.3405 -0.4326 3070070 PK04_103286 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O11 mock treatment -0.045 -0.0569 -0.05 -0.74 -0.871 -0.48 -1.0 -1.00691347666492 -0.986405185674724 -0.8754 -0.7968 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O12 mock treatment -0.356 -0.368 -0.31 -1.884 -2.01 -1.11 -0.49 -0.496913476664919 -0.486792600926769 -1.1055 -0.8807 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O13 compound treatment 0.1 0.0881 0.08 2.407 2.28 0.76 -0.357 -0.363913476664919 -0.356501475884656 0.2747 0.327 3188373 PK04_103287 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O14 compound treatment 0.636 0.624 0.53 2.262 2.13 0.74 3.333 3.32608652333508 1.5603957158829 1.6354 0.9051 3188374 PK04_103288 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3ccccc3OCCO)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O15 compound treatment 0.611 0.599 0.51 -0.116 -0.247 -0.14 0.6 0.593086523335081 0.581006844907094 0.5525 0.7024 3070071 PK04_103289 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O16 compound treatment -0.143 -0.155 -0.13 1.487 1.36 0.61 2.188 2.18108652333508 1.3694211744344 1.0655 0.7083 3188375 PK04_103290 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O17 compound treatment 2.212 2.2 1.2 2.268 2.14 0.74 1.909 1.90208652333508 1.30292049756026 1.8703 0.9753 3070072 PK04_103291 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccc(OCCO)cc2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O18 compound treatment -0.607 -0.619 -0.53 -0.5 -0.631 -0.35 -0.923 -0.929913476664919 -0.910973481702974 -1.0327 -0.9307 3188376 PK04_103292 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O19 compound treatment -0.677 -0.689 -0.59 -0.051 -0.182 -0.1 -0.63 -0.636913476664919 -0.623941153602678 -0.7583 -0.8778 3188377 PK04_103293 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O20 compound treatment -0.292 -0.304 -0.26 0.176 0.0452 0.02 -0.769 -0.775913476664919 -0.760110073759474 -0.5744 -0.7148 3070073 PK04_103294 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)c2ccncc2)c3cccc(OCCO)c3)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O21 compound treatment 0.438 0.426 0.36 1.561 1.43 0.62 0.519 0.512086523335081 0.501656610858889 0.8602 0.978 3188378 PK04_103295 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O22 compound treatment 0.3 0.288 0.25 0.114 -0.0168 -0.01 0.679 0.672086523335081 0.658397813917071 0.517 0.7354 3188379 PK04_103296 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O23 compound treatment 0.838 0.826 0.71 2.306 2.18 0.74 -0.37 -0.376913476664919 -0.369236698633133 0.6244 0.5725 3070074 PK04_103297 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2cccc(OCCO)c2)/C(=C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 O24 compound treatment -0.778 -0.79 -0.68 -0.512 -0.643 -0.36 -0.19 -0.196913476664919 -0.192902845192679 -0.7064 -0.8975 3188380 PK04_103298 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P01 compound treatment -0.944 -0.956 -0.82 -1.636 -1.77 -0.98 -0.767 -0.773913476664919 -0.758150808721246 -1.4733 -0.9942 3070075 PK04_103299 COCC(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P02 compound treatment -0.755 -0.767 -0.66 -0.302 -0.433 -0.24 -0.644 -0.650913476664919 -0.637656008870269 -0.8848 -0.9359 3188381 PK04_103300 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)c3ccc(CO)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P03 compound treatment 0.259 0.247 0.21 1.237 1.11 0.55 1.487 1.48008652333508 1.17709739187735 1.1186 0.8501 3188382 PK04_103301 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P04 compound treatment -0.774 -0.786 -0.67 -2.253 -2.38 -1.32 -2.245 -2.25191347666492 -2.2060476719712 -2.4222 -0.912 3070118 PK04_103302 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P05 compound treatment 0.059 0.0471 0.04 1.143 1.01 0.52 -0.232 -0.238913476664919 -0.234047410995451 0.1904 0.3312 3188383 PK04_103303 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P06 compound treatment -1.061 -1.07 -0.92 -1.016 -1.15 -0.63 -1.766 -1.77291347666492 -1.73680369531577 -1.8983 -0.9198 3070119 PK04_103304 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cccc(OC(F)(F)F)c3)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P07 compound treatment -0.357 -0.369 -0.32 0.0 -0.131 -0.07 -0.269 -0.275913476664919 -0.270293814202656 -0.3799 -0.901 3188384 PK04_103305 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P08 compound treatment -1.561 -1.57 -1.34 -1.346 -1.48 -0.82 -2.019 -2.02591347666492 -1.98465072265152 -2.3935 -0.9451 3188385 PK04_103306 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3ccc(CN4CCCC4)cc3)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P09 compound treatment 0.633 0.621 0.53 -0.146 -0.277 -0.15 -0.114 -0.120913476664919 -0.118450773740042 0.1499 0.2652 3070120 PK04_103307 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P10 compound treatment -1.34 -1.35 -1.16 -0.753 -0.884 -0.49 -0.465 -0.471913476664919 -0.462301787948928 -1.2163 -0.9095 3188386 PK04_103308 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P11 mock treatment -0.212 -0.224 -0.19 -0.49 -0.621 -0.34 -1.579 -1.58591347666492 -1.55361241424152 -1.2056 -0.7523 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P12 mock treatment -0.8 -0.812 -0.69 0.423 0.292 0.16 0.034 0.0270865233350813 0.0265348390887759 -0.2923 -0.4098 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P13 compound treatment -0.2 -0.212 -0.18 -1.081 -1.21 -0.67 0.533 0.526086523335081 0.51537146612648 -0.1937 -0.2241 3070121 PK04_103309 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P14 compound treatment -1.829 -1.84 -1.57 -1.851 -1.98 -1.1 -0.805 -0.811913476664919 -0.795376844447565 -2.0003 -0.9635 3188387 PK04_103310 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1C)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P15 compound treatment -0.235 -0.247 -0.21 -0.147 -0.278 -0.15 -0.676 -0.682913476664919 -0.669004249481906 -0.5968 -0.831 3188388 PK04_103311 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P16 compound treatment -0.433 -0.445 -0.38 -2.342 -2.47 -1.37 -2.431 -2.43791347666492 -2.38825932052634 -2.3875 -0.8595 3070122 PK04_103312 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2ccc(CN3CCCC3)cc2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P17 compound treatment -0.167 -0.179 -0.15 -0.324 -0.455 -0.25 0.345 0.338086523335081 0.331200552533117 -0.0422 -0.0953 3188389 PK04_103313 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P18 compound treatment -1.865 -1.88 -1.6 -2.176 -2.31 -1.27 -1.102 -1.10891347666492 -1.08632770262431 -2.2898 -0.9871 3188390 PK04_103314 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P19 compound treatment -0.393 -0.405 -0.35 2.5 2.37 0.77 0.265 0.258086523335081 0.252829951004026 0.3894 0.4428 3070123 PK04_103315 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P20 compound treatment -1.804 -1.82 -1.55 -0.974 -1.1 -0.61 -1.291 -1.29791347666492 -1.27147824873679 -1.9831 -0.9453 3188503 PK04_103316 COP(=O)(OC)/N=C\1/CC(=CC(C)N1Cc2cccc(OC(F)(F)F)c2)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P21 compound treatment -0.71 -0.722 -0.62 -0.814 -0.945 -0.52 -0.97 -0.976913476664919 -0.957016210101315 -1.2104 -0.9661 3188504 PK04_103317 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P22 compound treatment -1.98 -1.99 -1.7 -2.575 -2.71 -1.5 1.164 1.15708652333508 1.0510389269464 -1.2399 -0.4963 3070124 PK04_103318 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4ccc(CN5CCCC5)cc4)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P23 compound treatment -0.587 -0.599 -0.51 -1.279 -1.41 -0.78 -0.083 -0.0899134766649188 -0.0880821656475195 -0.7963 -0.8503 3188505 PK04_103319 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2103 P24 compound treatment -0.309 -0.321 -0.27 0.03 -0.101 -0.06 -1.109 -1.11591347666492 -1.09318513025811 -0.8217 -0.7282 3188506 PK04_103320 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)c5ccc(CO)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A01 compound treatment 0.12 0.108 0.09 -0.517 -0.648 -0.36 0.286 0.279086523335081 0.273402233905412 0.0045 0.0099 3220649 PK04_107001 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A02 compound treatment -0.419 -0.431 -0.37 0.1 -0.0308 -0.02 0.316 0.309086523335081 0.302791209478821 -0.0477 -0.1 3188507 PK04_107002 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(o3)c4ccc(Cl)c(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A03 compound treatment -0.231 -0.243 -0.21 -0.2 -0.331 -0.18 -0.545 -0.551913476664919 -0.540672389478019 -0.5376 -0.8852 3220651 PK04_107003 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4cncn4C)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A04 compound treatment 0.091 0.0791 0.07 -0.167 -0.298 -0.16 -0.12 -0.126913476664919 -0.124328568854724 -0.1277 -0.5884 3070126 PK04_107004 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A05 compound treatment 0.633 0.621 0.53 0.3 0.169 0.09 0.348 0.341086523335081 0.334139450090458 0.5535 0.8725 3220653 PK04_107005 CCCCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A06 compound treatment -0.185 -0.197 -0.17 0.355 0.224 0.12 0.333 0.326086523335081 0.319444962303753 0.1588 0.4159 3070127 PK04_107006 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A07 compound treatment -0.103 -0.115 -0.1 -0.525 -0.656 -0.36 -0.385 -0.391913476664919 -0.383931186419838 -0.4876 -0.908 3220655 PK04_107007 CCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A08 compound treatment 0.345 0.333 0.28 -0.125 -0.256 -0.14 -0.125 -0.131913476664919 -0.129226731450292 0.0082 0.024 3070128 PK04_107008 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3CO[Si](C(C)C)(C(C)C)c31 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A09 compound treatment -0.233 -0.245 -0.21 -0.667 -0.798 -0.44 -0.885 -0.891913476664919 -0.873747445976656 -0.8799 -0.8792 3220657 PK04_107009 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)c3ccccn3)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A10 compound treatment 0.412 0.4 0.34 0.457 0.326 0.18 0.296 0.289086523335081 0.283198559096549 0.4651 0.9703 3070129 PK04_107010 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A11 compound treatment -0.1 -0.112 -0.1 -0.22 -0.351 -0.19 -0.091 -0.0979134766649187 -0.0959192258004286 -0.2225 -0.9409 3220659 PK04_107011 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCCC3)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A12 compound treatment 0.261 0.249 0.21 -0.125 -0.256 -0.14 0.25 0.243086523335081 0.238135463217321 0.1789 0.5119 3188513 PK04_107012 CCCCCCc1nc(CCCc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)cc4CO[Si](C(C)C)(C(C)C)c41 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A13 mock treatment 0.64 0.628 0.54 0.321 0.19 0.11 -0.278 -0.284913476664919 -0.279110506874679 0.2096 0.3412 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A14 mock treatment 1.0 0.988 0.84 0.034 -0.0968 -0.05 0.091 0.0840865233350813 0.0823738926782532 0.5045 0.5931 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A15 compound treatment -0.769 -0.781 -0.67 -1.0 -1.13 -0.62 0.091 0.0840865233350813 0.0823738926782532 -0.6987 -0.761 3220661 PK04_107013 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](C)Cn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A16 compound treatment 0.033 0.0211 0.02 0.667 0.536 0.3 1.36 1.35308652333508 1.13129772375204 0.8347 0.7136 3188514 PK04_107014 CCCCCCc1nc(c2ccc(o2)c3ccc(Cl)c(Cl)c3)c(C)c4CO[Si](C(C)C)(C(C)C)c41 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A17 compound treatment -0.12 -0.132 -0.11 0.0 -0.131 -0.07 -0.545 -0.551913476664919 -0.540672389478019 -0.419 -0.7522 3220663 PK04_107015 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)c3ccccc3C)C(C)C)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A18 compound treatment 0.259 0.247 0.21 0.267 0.136 0.08 -0.522 -0.528913476664919 -0.518140841538406 -0.1337 -0.2368 3070178 PK04_107016 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A19 compound treatment -0.069 -0.0809 -0.07 0.172 0.0412 0.02 -0.462 -0.468913476664919 -0.459362890391588 -0.292 -0.6278 3220665 PK04_107017 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(Cc3ccccc3)nn2)C(C)C)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A20 compound treatment 0.121 0.109 0.09 0.353 0.222 0.12 -0.321 -0.327913476664919 -0.321234705196565 -0.0607 -0.1703 3070179 PK04_107018 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A21 compound treatment -0.613 -0.625 -0.53 0.083 -0.0478 -0.03 0.214 0.207086523335081 0.20286869252923 -0.2066 -0.3611 3220667 PK04_107019 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)C3(O)CCCCC3)C(C)C)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A22 compound treatment -1.357 -1.37 -1.17 0.229 0.0982 0.05 0.16 0.153086523335081 0.149968536497094 -0.5579 -0.4723 3070180 PK04_107020 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A23 compound treatment -1.075 -1.09 -0.93 -0.641 -0.772 -0.43 -0.25 -0.256913476664919 -0.251680796339497 -0.9281 -0.8813 3220669 PK04_107021 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(nn2)c3cncn3C)C(C)C)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 A24 compound treatment -0.523 -0.535 -0.46 -0.094 -0.225 -0.12 -0.5 -0.506913476664919 -0.496588926117906 -0.6225 -0.9068 3070181 PK04_107022 CCCCCCc1nc(C2CC2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B01 compound treatment -0.828 -0.84 -0.72 -0.71 -0.841 -0.46 -0.87 -0.876913476664919 -0.859052958189951 -1.1789 -0.9724 3188518 PK04_107023 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B02 compound treatment 0.074 0.0621 0.05 0.0 -0.131 -0.07 -0.519 -0.525913476664919 -0.515201943981065 -0.3085 -0.5899 3188519 PK04_107024 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B03 compound treatment -0.5 -0.512 -0.44 3.667 3.54 0.87 -0.517 -0.523913476664919 -0.513242678942837 -0.0455 -0.0412 3070182 PK04_107025 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B04 compound treatment -0.25 -0.262 -0.22 -0.433 -0.564 -0.31 -0.258 -0.264913476664919 -0.259517856492406 -0.459 -0.9909 3188520 PK04_107026 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B05 compound treatment -0.69 -0.702 -0.6 -0.515 -0.646 -0.36 -0.667 -0.673913476664919 -0.660187556809883 -0.9337 -0.9717 3188521 PK04_107027 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B06 compound treatment -0.464 -0.476 -0.41 0.432 0.301 0.17 -0.462 -0.468913476664919 -0.459362890391588 -0.404 -0.6354 3070183 PK04_107028 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B07 compound treatment -0.036 -0.0479 -0.04 -0.586 -0.717 -0.4 -0.808 -0.814913476664919 -0.798315742004906 -0.7132 -0.7995 3188640 PK04_107029 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B08 compound treatment -1.143 -1.15 -0.99 -0.074 -0.205 -0.11 -0.071 -0.0779134766649187 -0.0763265754181558 -0.6796 -0.6817 3188641 PK04_107030 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B09 compound treatment -0.333 -0.345 -0.29 -0.531 -0.662 -0.37 -0.12 -0.126913476664919 -0.124328568854724 -0.4532 -0.9325 3070184 PK04_107031 COc1ccc(CC(=O)N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B10 compound treatment -0.755 -0.767 -0.66 -1.114 -1.24 -0.69 -0.963 -0.969913476664919 -0.950158782467519 -1.3243 -0.9855 3188642 PK04_107032 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B11 compound treatment -0.5 -0.512 -0.44 -0.325 -0.456 -0.25 0.091 0.0840865233350813 0.0823738926782532 -0.3506 -0.6852 3070185 PK04_107033 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B12 compound treatment 0.113 0.101 0.09 0.561 0.43 0.24 0.105 0.0980865233350812 0.0960887479458441 0.2427 0.8967 3188643 PK04_107034 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B13 mock treatment -0.286 -0.298 -0.25 -0.452 -0.583 -0.32 -0.773 -0.779913476664919 -0.764028603835928 -0.7741 -0.8925 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B14 mock treatment 1.172 1.16 0.92 -0.143 -0.274 -0.15 0.917 0.910086523335081 0.891550353466117 0.9566 0.7429 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B15 compound treatment -0.216 -0.228 -0.19 -1.276 -1.41 -0.78 0.25 0.243086523335081 0.238135463217321 -0.4239 -0.5069 3188644 PK04_107035 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B16 compound treatment 0.034 0.0221 0.02 0.034 -0.0968 -0.05 0.16 0.153086523335081 0.149968536497094 0.0666 0.4155 3070186 PK04_107036 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B17 compound treatment 0.037 0.0251 0.02 -0.357 -0.488 -0.27 0.13 0.123086523335081 0.120579560923685 -0.0736 -0.2486 3188645 PK04_107037 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B18 compound treatment 0.098 0.0861 0.07 2.4 2.27 0.76 0.31 0.303086523335081 0.296913414364139 0.6504 0.7975 3188646 PK04_107038 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B19 compound treatment 0.171 0.159 0.14 0.179 0.0482 0.03 -1.148 -1.15491347666492 -1.13139079850354 -0.5593 -0.4907 3070187 PK04_107039 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B20 compound treatment -0.458 -0.47 -0.4 -0.32 -0.451 -0.25 0.0 -0.00691347666491874 -0.00677266656108768 -0.3797 -0.8031 3188647 PK04_107040 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B21 compound treatment 0.379 0.367 0.31 0.5 0.369 0.2 0.615 0.608086523335081 0.595701332693798 0.643 0.9138 3188648 PK04_107041 COc1ccc(CC(=O)N(Cc2cc3ccccc3o2)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B22 compound treatment 0.057 0.0451 0.04 -0.462 -0.593 -0.33 -0.444 -0.450913476664919 -0.441729505047542 -0.4219 -0.7653 3070188 PK04_107042 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B23 compound treatment -1.206 -1.22 -1.04 0.265 0.134 0.07 0.292 0.285086523335081 0.279280029020094 -0.3972 -0.3675 3188649 PK04_107043 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 B24 compound treatment 0.083 0.0711 0.06 0.468 0.337 0.19 0.295 0.288086523335081 0.282218926577435 0.3056 0.8895 3188650 PK04_107044 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C01 compound treatment -0.323 -0.335 -0.29 -0.214 -0.345 -0.19 -0.7 -0.706913476664919 -0.692515429940633 -0.6752 -0.8732 3414054 PK04_107045 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C02 compound treatment -1.029 -1.04 -0.89 -0.59 -0.721 -0.4 -0.553 -0.559913476664919 -0.548509449630928 -1.0605 -0.9479 3188651 PK04_107046 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C03 compound treatment -0.618 -0.63 -0.54 -0.41 -0.541 -0.3 -0.44 -0.446913476664919 -0.437810974971088 -0.7363 -0.9743 3414055 PK04_107047 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(Cc4ccccc4)nn3)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C04 compound treatment -1.143 -1.15 -0.99 -1.4 -1.53 -0.85 -1.121 -1.12791347666492 -1.10494072048747 -1.6965 -0.9942 3070235 PK04_107048 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4cc(C)c(OC)c(C)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C05 compound treatment -0.167 -0.179 -0.15 -0.73 -0.861 -0.48 -0.232 -0.238913476664919 -0.234047410995451 -0.4981 -0.9027 3414056 PK04_107049 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn3cc(nn3)C4(O)CCCCC4)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C06 compound treatment -0.444 -0.456 -0.39 -0.308 -0.439 -0.24 -0.333 -0.339913476664919 -0.332990295425929 -0.5573 -0.9827 3070236 PK04_107050 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(OC)nc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C07 compound treatment 0.189 0.177 0.15 0.06 -0.0708 -0.04 -0.393 -0.399913476664919 -0.391768246572747 -0.1613 -0.3824 3414057 PK04_107051 CCCCc1cn(C[C@@H]2CCCN2C(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C08 compound treatment 1.2 1.19 0.93 0.281 0.15 0.08 -0.069 -0.0759134766649187 -0.0743673103799286 0.5403 0.5786 3188655 PK04_107052 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3[C@@H](O[Si](C(C)C)(C(C)C)c31)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C09 compound treatment -1.214 -1.23 -1.05 -0.4 -0.531 -0.29 -0.273 -0.279913476664919 -0.27421234427911 -0.9329 -0.8311 3220705 PK04_107053 CCc1oc(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCCC3)c(C(=O)OC)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C10 compound treatment -1.129 -1.14 -0.98 -1.237 -1.37 -0.76 -0.745 -0.751913476664919 -0.736598893300746 -1.4249 -0.9914 3188656 PK04_107054 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C11 mock treatment -0.429 -0.441 -0.38 -0.633 -0.764 -0.42 -1.143 -1.14991347666492 -1.12649263590797 -1.1117 -0.8819 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C12 mock treatment 0.231 0.219 0.19 -0.59 -0.721 -0.4 0.25 0.243086523335081 0.238135463217321 0.0157 0.0313 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C13 compound treatment -0.607 -0.619 -0.53 -0.065 -0.196 -0.11 -0.552 -0.558913476664919 -0.547529817111815 -0.6841 -0.8895 3220708 PK04_107055 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCC3)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C14 compound treatment 0.333 0.321 0.27 0.133 0.00219 0.0 -0.207 -0.213913476664919 -0.20955659801761 0.0382 0.1107 3188772 PK04_107056 CCCCCCc1nc(CCCc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)c4ccccc4)cc5[C@@H](O[Si](C(C)C)(C(C)C)c51)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C15 mock treatment -0.364 -0.376 -0.32 0.2 0.0692 0.04 0.333 0.326086523335081 0.319444962303753 0.0209 0.0461 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C16 mock treatment -0.714 -0.726 -0.62 -0.375 -0.506 -0.28 0.033 0.0260865233350813 0.0255552065696623 -0.505 -0.7413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C17 compound treatment -0.121 -0.133 -0.11 -0.122 -0.253 -0.14 0.179 0.172086523335081 0.168581554360253 -0.0489 -0.1984 3220711 PK04_107057 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C18 compound treatment -0.071 -0.0829 -0.07 0.025 -0.106 -0.06 -1.0 -1.00691347666492 -0.986405185674724 -0.6442 -0.6502 3070242 PK04_107058 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C19 compound treatment -0.484 -0.496 -0.42 -0.362 -0.493 -0.27 -0.781 -0.787913476664919 -0.771865663988837 -0.8477 -0.9196 3220713 PK04_107059 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4N)oc(C(=O)C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C20 compound treatment 0.769 0.757 0.65 0.8 0.669 0.37 0.37 0.363086523335081 0.355691365510958 0.7927 0.9595 3070245 PK04_107060 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C21 compound treatment -0.057 -0.0689 -0.06 -0.051 -0.182 -0.1 0.079 0.0720865233350813 0.0706183024488896 -0.0512 -0.3762 3220715 PK04_107061 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)C)c(C(=O)OC)c3C(=O)OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C22 compound treatment -1.483 -1.49 -1.28 -0.357 -0.488 -0.27 -0.029 -0.0359134766649187 -0.0351820096153831 -0.9139 -0.6994 3070527 PK04_107062 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C23 compound treatment -0.394 -0.406 -0.35 -0.175 -0.306 -0.17 -1.448 -1.45491347666492 -1.42528055423763 -1.1208 -0.759 3220717 PK04_107063 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccc4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 C24 compound treatment 0.0 -0.0119 -0.01 0.195 0.0642 0.04 -0.364 -0.370913476664919 -0.363358903518451 -0.1952 -0.5344 3070530 PK04_107064 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)C4CC4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D01 compound treatment -0.724 -0.736 -0.63 0.026 -0.105 -0.06 -0.357 -0.363913476664919 -0.356501475884656 -0.6026 -0.8305 3188777 PK04_107065 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D02 compound treatment -0.059 -0.0709 -0.06 -0.154 -0.285 -0.16 -0.459 -0.465913476664919 -0.456423992834247 -0.3894 -0.8002 3188778 PK04_107066 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D03 compound treatment -1.187 -1.2 -1.03 -0.947 -1.08 -0.6 -1.31 -1.31691347666492 -1.29009126659995 -1.6806 -0.9592 3070575 PK04_107067 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D04 compound treatment -0.519 -0.531 -0.45 -1.59 -1.72 -0.95 -0.652 -0.658913476664919 -0.645493069023178 -1.1838 -0.958 3188779 PK04_107068 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D05 compound treatment 0.464 0.452 0.39 -0.032 -0.163 -0.09 -0.074 -0.0809134766649187 -0.0792654729754967 0.1255 0.31 3188780 PK04_107069 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D06 compound treatment -0.412 -0.424 -0.36 -0.898 -1.03 -0.57 -1.306 -1.31291347666492 -1.2861727365235 -1.2801 -0.8815 3070579 PK04_107070 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D07 compound treatment -0.581 -0.593 -0.51 -0.059 -0.19 -0.1 0.429 0.422086523335081 0.413489684138662 -0.1145 -0.1729 3188781 PK04_107071 COc1ccc(CC(=O)N(Cc2cccc3ccccc23)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D08 compound treatment -1.706 -1.72 -1.47 0.2 0.0692 0.04 -0.59 -0.596913476664919 -0.584755852838133 -1.1636 -0.7358 3188782 PK04_107072 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D09 compound treatment 0.379 0.367 0.31 -0.429 -0.56 -0.31 0.5 0.493086523335081 0.48304359299573 0.2815 0.4305 3188783 PK04_107073 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc(OC)cc5)c6ccc(OCCCO)cc46)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D10 compound treatment -1.0 -1.01 -0.87 0.816 0.685 0.38 0.725 0.718086523335081 0.703460909796298 0.1252 0.1063 3070632 PK04_107074 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5cccc6ccccc56)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D11 mock treatment 0.85 0.838 0.72 0.826 0.695 0.38 0.684 0.677086523335081 0.663295976512639 1.0185 0.9706 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D12 mock treatment -0.556 -0.568 -0.49 -0.25 -0.381 -0.21 0.442 0.435086523335081 0.426224906887139 -0.1558 -0.2292 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D13 compound treatment -0.8 -0.812 -0.69 0.121 -0.00981 -0.01 0.2 0.193086523335081 0.18915383726164 -0.2947 -0.4096 3188784 PK04_107075 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D14 compound treatment -0.167 -0.179 -0.15 -0.323 -0.454 -0.25 0.414 0.407086523335081 0.398795196351958 -0.0029 -0.0058 3188785 PK04_107076 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D15 mock treatment 0.4 0.388 0.33 -0.097 -0.228 -0.13 0.216 0.209086523335081 0.204827957567458 0.2372 0.5788 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D16 mock treatment 0.824 0.812 0.69 -0.326 -0.457 -0.25 1.0 0.993086523335081 0.972859852552548 0.8169 0.6687 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D17 compound treatment 0.033 0.0211 0.02 -0.032 -0.163 -0.09 -0.139 -0.145913476664919 -0.142941586717883 -0.124 -0.7302 3070637 PK04_107077 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)Cc5ccc6ccccc6c5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D18 compound treatment -0.76 -0.772 -0.66 -0.676 -0.807 -0.45 -1.107 -1.11391347666492 -1.09122586521988 -1.2685 -0.9389 3188786 PK04_107078 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D19 compound treatment 0.259 0.247 0.21 0.452 0.321 0.18 -0.63 -0.636913476664919 -0.623941153602678 -0.1357 -0.199 3188787 PK04_107079 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc6ccccc6n5)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D20 compound treatment 0.308 0.296 0.25 0.029 -0.102 -0.06 -0.812 -0.818913476664919 -0.80223427208136 -0.3495 -0.4145 3070641 PK04_107080 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D21 compound treatment 0.481 0.469 0.4 -0.088 -0.219 -0.12 -0.378 -0.384913476664919 -0.377073758786042 -0.0559 -0.0992 3188905 PK04_107081 COc1ccc(CC(=O)N(Cc2ccc(cc2)c3ccccc3)[C@@H]4[C@@H](C(CC=C)OC(=O)C)N(C(=O)c5ccc(cc5)c6ccccc6)c7ccc(OCCCO)cc47)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D22 compound treatment 0.588 0.576 0.49 -0.568 -0.699 -0.39 -0.437 -0.443913476664919 -0.434872077413747 -0.1896 -0.2488 3188906 PK04_107082 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D23 compound treatment 0.054 0.0421 0.04 -0.5 -0.631 -0.35 2.267 2.26008652333508 1.38639031562638 0.62 0.4335 3070684 PK04_107083 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 D24 compound treatment 0.86 0.848 0.73 0.229 0.0982 0.05 0.632 0.625086523335081 0.61235508551873 0.8036 0.8452 3188907 PK04_107084 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E01 mock treatment 0.435 0.423 0.36 -0.198 -0.329 -0.18 0.5 0.493086523335081 0.48304359299573 0.3829 0.6074 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E02 mock treatment 0.214 0.202 0.17 -0.143 -0.274 -0.15 -0.364 -0.370913476664919 -0.363358903518451 -0.1974 -0.4591 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E03 compound treatment 0.138 0.126 0.11 -1.714 -1.84 -1.02 -0.783 -0.789913476664919 -0.773824929027065 -0.9731 -0.7576 3220739 PK04_107085 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)c4ccccn4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E04 compound treatment -0.074 -0.0859 -0.07 0.077 -0.0538 -0.03 0.348 0.341086523335081 0.334139450090458 0.1334 0.3883 3070690 PK04_107086 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C(=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E05 compound treatment 0.074 0.0621 0.05 -0.444 -0.575 -0.32 0.0 -0.00691347666491874 -0.00677266656108768 -0.1566 -0.4862 3220741 PK04_107087 COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn3cc(nn3)C4(O)CCCC4)oc(C(=O)N5CCOCC5)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E06 compound treatment 0.345 0.333 0.28 0.231 0.1 0.06 0.5 0.493086523335081 0.48304359299573 0.4753 0.8435 3070694 PK04_107088 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E07 compound treatment -0.429 -0.441 -0.38 0.241 0.11 0.06 -0.077 -0.0839134766649187 -0.0822043705328377 -0.23 -0.5887 3220743 PK04_107089 COCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc3oc(C(=O)N4CCOCC4)c(C(=O)OC)c3C(=O)OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E08 compound treatment -0.667 -0.679 -0.58 0.03 -0.101 -0.06 0.333 0.326086523335081 0.319444962303753 -0.1829 -0.275 3188910 PK04_107090 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)c5ccc(o5)c6ccc(Cl)c(Cl)c6)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E09 mock treatment -0.061 -0.0729 -0.06 0.429 0.298 0.16 -0.385 -0.391913476664919 -0.383931186419838 -0.1625 -0.3847 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E10 mock treatment 0.545 0.533 0.46 0.513 0.382 0.21 -0.41 -0.416913476664919 -0.408421999397678 0.1493 0.2306 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E11 compound treatment -0.333 -0.345 -0.29 -0.941 -1.07 -0.59 0.036 0.0290865233350813 0.0284941041270032 -0.4958 -0.7486 3188911 PK04_107091 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E12 compound treatment -0.642 -0.654 -0.56 -0.829 -0.96 -0.53 -0.083 -0.0899134766649188 -0.0880821656475195 -0.6799 -0.8765 3070742 PK04_107092 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E13 compound treatment -0.538 -0.55 -0.47 -0.75 -0.881 -0.49 -0.316 -0.322913476664919 -0.316336542600997 -0.7351 -0.984 3188912 PK04_107093 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](C)Cn3cc(CN(C)C2=O)nn3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E14 compound treatment 0.516 0.504 0.43 -0.029 -0.16 -0.09 0.375 0.368086523335081 0.360589528106526 0.4061 0.7138 3070746 PK04_107094 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E15 compound treatment -0.655 -0.667 -0.57 -0.514 -0.645 -0.36 -0.708 -0.714913476664919 -0.700352490093542 -0.9393 -0.9675 3188913 PK04_107095 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(C)C2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E16 compound treatment 0.091 0.0791 0.07 -0.923 -1.05 -0.58 -0.739 -0.745913476664919 -0.730721098186065 -0.7191 -0.7675 3070750 PK04_107096 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E17 mock treatment 0.185 0.173 0.15 0.923 0.792 0.44 0.727 0.720086523335081 0.705420174834526 0.7455 0.884 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E18 mock treatment 0.214 0.202 0.17 0.256 0.125 0.07 0.185 0.178086523335081 0.174459349474935 0.2405 0.9424 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E19 compound treatment 0.0 -0.0119 -0.01 0.056 -0.0748 -0.04 -0.731 -0.737913476664919 -0.722884038033155 -0.4471 -0.6174 3220747 PK04_107097 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCCC2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E20 compound treatment -0.067 -0.0789 -0.07 -0.032 -0.163 -0.09 -0.074 -0.0809134766649187 -0.0792654729754967 -0.1366 -0.9933 3188915 PK04_107098 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E21 compound treatment 0.211 0.199 0.17 0.382 0.251 0.14 0.276 0.269086523335081 0.263605908714276 0.3306 0.9636 3220749 PK04_107099 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCC(C)C)oc(C(=O)Cc2ccccc2)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E22 compound treatment -0.932 -0.944 -0.81 0.116 -0.0148 -0.01 -0.9 -0.906913476664919 -0.88844193376336 -0.9836 -0.8195 3070803 PK04_107100 CC(C)[Si](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)(C#Cc3ccc(Oc4ccccc4)cc3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E23 compound treatment 0.0 -0.0119 -0.01 -0.211 -0.342 -0.19 -0.324 -0.330913476664919 -0.324173602753906 -0.3021 -0.8048 3220751 PK04_107101 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2ccc(OC)cc2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 E24 compound treatment 0.204 0.192 0.16 -0.028 -0.159 -0.09 -0.346 -0.352913476664919 -0.345725518174406 -0.1554 -0.3958 3070808 PK04_107102 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)c6ccccc6)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F01 mock treatment 0.536 0.524 0.45 0.241 0.11 0.06 0.19 0.183086523335081 0.179357512070503 0.3975 0.8169 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F02 mock treatment 0.806 0.794 0.68 0.154 0.0232 0.01 0.036 0.0290865233350813 0.0284941041270032 0.4159 0.6118 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F03 compound treatment -0.333 -0.345 -0.29 -0.353 -0.484 -0.27 -0.269 -0.275913476664919 -0.270293814202656 -0.4807 -0.999 3188918 PK04_107103 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F04 compound treatment -0.31 -0.322 -0.28 -0.8 -0.931 -0.51 -0.583 -0.589913476664919 -0.577898425204337 -0.7895 -0.9615 3188919 PK04_107104 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F05 compound treatment 0.125 0.113 0.1 -0.75 -0.881 -0.49 -0.708 -0.714913476664919 -0.700352490093542 -0.6295 -0.7334 3188920 PK04_107105 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F06 compound treatment 0.643 0.631 0.54 0.5 0.369 0.2 0.462 0.455086523335081 0.445817557269412 0.6868 0.9419 3188921 PK04_107106 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F07 compound treatment 0.103 0.0911 0.08 -0.571 -0.702 -0.39 -0.481 -0.487913476664919 -0.477975908254747 -0.4549 -0.7332 3070852 PK04_107107 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F08 compound treatment 1.074 1.06 0.88 -0.556 -0.687 -0.38 0.48 0.473086523335081 0.463450942613458 0.5548 0.5224 3188922 PK04_107108 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F09 mock treatment 0.571 0.559 0.48 0.5 0.369 0.2 -0.231 -0.237913476664919 -0.233067778476338 0.2593 0.4551 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F10 mock treatment -0.079 -0.0909 -0.08 0.079 -0.0518 -0.03 0.593 0.586086523335081 0.574149417273298 0.2701 0.4656 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F11 compound treatment -0.129 -0.141 -0.12 -0.25 -0.381 -0.21 -0.217 -0.223913476664919 -0.219352923208747 -0.3177 -0.9716 3189029 PK04_107109 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F12 compound treatment -2.211 -2.22 -1.9 0.63 0.499 0.28 0.316 0.309086523335081 0.302791209478821 -0.7633 -0.3926 3070859 PK04_107110 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F13 compound treatment -0.448 -0.46 -0.39 0.714 0.583 0.32 0.333 0.326086523335081 0.319444962303753 0.1435 0.2389 3189030 PK04_107111 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F14 compound treatment 0.121 0.109 0.09 1.222 1.09 0.55 0.458 0.451086523335081 0.441899027192958 0.6238 0.8811 3189031 PK04_107112 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F15 compound treatment 0.389 0.377 0.32 -0.257 -0.388 -0.21 -1.115 -1.12191347666492 -1.09906292537279 -0.5721 -0.491 3070862 PK04_107113 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F16 compound treatment -0.231 -0.243 -0.21 0.485 0.354 0.2 -0.76 -0.766913476664919 -0.751293381087451 -0.4407 -0.5483 3189032 PK04_107114 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F17 mock treatment 0.074 0.0621 0.05 0.267 0.136 0.08 0.185 0.178086523335081 0.174459349474935 0.1748 0.8863 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F18 mock treatment 0.042 0.0301 0.03 0.5 0.369 0.2 0.6 0.593086523335081 0.581006844907094 0.4681 0.7595 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F19 compound treatment 0.37 0.358 0.31 0.429 0.298 0.16 0.889 0.882086523335081 0.864120642930935 0.7708 0.8276 3189033 PK04_107115 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F20 compound treatment 1.5 1.49 1.03 0.5 0.369 0.2 0.64 0.633086523335081 0.620192145671639 1.0693 0.8781 3070022 PK04_107116 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F21 compound treatment -0.208 -0.22 -0.19 -0.962 -1.09 -0.6 0.038 0.0310865233350813 0.0304533691652305 -0.4396 -0.6943 3189034 PK04_107117 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F22 compound treatment 0.607 0.595 0.51 -0.162 -0.293 -0.16 0.091 0.0840865233350813 0.0823738926782532 0.2479 0.4589 3189035 PK04_107118 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F23 compound treatment 0.235 0.223 0.19 0.25 0.119 0.07 -0.13 -0.136913476664919 -0.13412489404586 0.0707 0.2919 3070031 PK04_107119 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 F24 compound treatment -0.19 -0.202 -0.17 0.491 0.36 0.2 0.81 0.803086523335081 0.786729673920958 0.4695 0.5659 3189036 PK04_107120 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G01 compound treatment -0.806 -0.818 -0.7 -1.345 -1.48 -0.82 -0.481 -0.487913476664919 -0.477975908254747 -1.1506 -0.9785 3220772 PK04_107121 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCCc2c[nH]c3ccccc23)oc(C(=O)Cc4ccccc4)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G02 compound treatment 0.132 0.12 0.1 -1.839 -1.97 -1.09 -0.719 -0.725913476664919 -0.711128447803792 -0.9798 -0.7512 3070078 PK04_107122 CC[C@@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccc(Oc4ccccc4)cc3)c5cc(C)c(OC)c(C)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G03 mock treatment -0.645 -0.657 -0.56 -0.429 -0.56 -0.31 0.188 0.181086523335081 0.177398247032276 -0.4005 -0.6019 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G04 mock treatment 0.0 -0.0119 -0.01 0.079 -0.0518 -0.03 0.226 0.219086523335081 0.214624282758594 0.1015 0.4684 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G05 compound treatment -0.351 -0.363 -0.31 -0.187 -0.318 -0.18 -0.412 -0.418913476664919 -0.410381264435906 -0.5175 -0.9519 3220775 PK04_107123 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G06 compound treatment -0.607 -0.619 -0.53 -0.324 -0.455 -0.25 -1.308 -1.31491347666492 -1.28813200156172 -1.1943 -0.844 3070081 PK04_107124 CC(C)[Si]1(OCc2c1c(nc(c3ccc(o3)c4ccc(Cl)c(Cl)c4)c2C)c5ccccc5)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G07 compound treatment -1.194 -1.21 -1.03 -0.6 -0.731 -0.4 0.0 -0.00691347666491874 -0.00677266656108768 -0.8324 -0.7517 3189039 PK04_107125 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G08 compound treatment -0.207 -0.219 -0.19 1.6 1.47 0.63 0.212 0.205086523335081 0.200909427491003 0.3727 0.541 3189040 PK04_107126 COc1c(C)cc(cc1C)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G09 compound treatment -0.867 -0.879 -0.75 -0.341 -0.472 -0.26 -0.302 -0.308913476664919 -0.302621687333406 -0.7591 -0.892 3070086 PK04_107127 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(CCCNC(=N)N)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G10 compound treatment -0.469 -0.481 -0.41 -0.441 -0.572 -0.32 0.367 0.360086523335081 0.352752467953617 -0.2162 -0.3447 3189041 PK04_107128 COc1ccc(cn1)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G11 compound treatment 1.161 1.15 0.91 0.489 0.358 0.2 1.8 1.79308652333508 1.27371696528556 1.3764 0.8716 3070089 PK04_107129 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G12 compound treatment -0.118 -0.13 -0.11 -0.075 -0.206 -0.11 0.214 0.207086523335081 0.20286869252923 -0.0127 -0.0491 3189042 PK04_107130 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G13 compound treatment -0.114 -0.126 -0.11 1.071 0.94 0.5 -0.444 -0.450913476664919 -0.441729505047542 -0.0271 -0.0399 3070134 PK04_107131 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)C3(O)CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G14 compound treatment -0.703 -0.715 -0.61 -1.455 -1.59 -0.88 -0.724 -0.730913476664919 -0.71602661039936 -1.2723 -0.9892 3070137 PK04_107132 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G15 compound treatment 1.6 1.59 1.06 1.026 0.895 0.49 0.552 0.545086523335081 0.533984483989639 1.2005 0.9373 3189043 PK04_107133 N[C@@H](Cc1ccccc1)Cn2cc(nn2)C3(O)CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G16 compound treatment -1.0 -1.01 -0.87 -0.351 -0.482 -0.27 -0.5 -0.506913476664919 -0.496588926117906 -0.94 -0.9104 3189044 PK04_107134 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G17 compound treatment 0.771 0.759 0.65 0.581 0.45 0.25 0.718 0.711086523335081 0.696603482162503 0.9206 0.9354 3070143 PK04_107135 N[C@@H](Cc1ccccc1)Cn2cc(nn2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G18 compound treatment -0.667 -0.679 -0.58 -1.333 -1.46 -0.81 -0.793 -0.799913476664919 -0.783621254218201 -1.2546 -0.9902 3189045 PK04_107136 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)C4CC4)c5ccccc5)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G19 mock treatment 0.161 0.149 0.13 0.118 -0.0128 -0.01 -0.469 -0.475913476664919 -0.466220318025383 -0.1996 -0.413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G20 mock treatment -0.148 -0.16 -0.14 -0.31 -0.441 -0.24 0.5 0.493086523335081 0.48304359299573 0.0593 0.1063 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G21 compound treatment -0.207 -0.219 -0.19 0.27 0.139 0.08 -0.421 -0.427913476664919 -0.419197957107928 -0.3057 -0.6567 3070191 PK04_107137 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(Cc3ccccc3)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G22 compound treatment -0.033 -0.0449 -0.04 0.333 0.202 0.11 -0.5 -0.506913476664919 -0.496588926117906 -0.2443 -0.4787 3189046 PK04_107138 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G23 compound treatment 0.167 0.155 0.13 0.622 0.491 0.27 0.903 0.896086523335081 0.877835498198526 0.7401 0.7972 3070196 PK04_107139 CC(C)[C@@H](C(=O)O)n1cc(nn1)c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 G24 compound treatment 0.615 0.603 0.52 0.042 -0.0888 -0.05 0.422 0.415086523335081 0.406632256504867 0.5042 0.7656 3189047 PK04_107140 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H01 compound treatment -0.567 -0.579 -0.49 0.182 0.0512 0.03 0.031 0.0240865233350813 0.023595941531435 -0.2558 -0.5154 3189157 PK04_107141 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H02 compound treatment 0.793 0.781 0.67 0.742 0.611 0.34 0.923 0.916086523335081 0.897428148580798 1.0988 0.9403 3189158 PK04_107142 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H03 mock treatment 0.625 0.613 0.52 0.235 0.104 0.06 0.286 0.279086523335081 0.273402233905412 0.4938 0.8312 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H04 mock treatment 0.867 0.855 0.73 0.273 0.142 0.08 0.414 0.407086523335081 0.398795196351958 0.6978 0.8341 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H05 compound treatment -0.179 -0.191 -0.16 -0.357 -0.488 -0.27 -0.258 -0.264913476664919 -0.259517856492406 -0.3997 -0.9791 3070201 PK04_107143 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H06 compound treatment 0.154 0.142 0.12 -0.243 -0.374 -0.21 0.276 0.269086523335081 0.263605908714276 0.1031 0.2894 3189159 PK04_107144 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H07 compound treatment -0.52 -0.532 -0.45 1.806 1.68 0.67 1.222 1.21508652333508 1.07613880149298 0.7455 0.5536 3071172 PK04_107145 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H08 compound treatment 0.571 0.559 0.48 0.211 0.0802 0.04 0.8 0.793086523335081 0.776933348729821 0.7502 0.8214 3071173 PK04_107146 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H09 compound treatment -0.567 -0.579 -0.49 1.188 1.06 0.54 0.821 0.814086523335081 0.797505631631207 0.4841 0.4479 3071174 PK04_107147 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H10 compound treatment 1.182 1.17 0.92 0.532 0.401 0.22 0.647 0.640086523335081 0.627049573305435 1.0214 0.8995 3189160 PK04_107148 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H11 compound treatment 0.611 0.599 0.51 0.833 0.702 0.39 0.816 0.809086523335081 0.792607469035639 0.9774 0.9579 3189161 PK04_107149 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H12 compound treatment -0.136 -0.148 -0.13 0.314 0.183 0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.0185 -0.1139 3071175 PK04_107150 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H13 compound treatment 0.167 0.155 0.13 -1.171 -1.3 -0.72 0.171 0.164086523335081 0.160744494207344 -0.246 -0.3284 3189162 PK04_107151 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5ccc(cc5)c6ccccc6)c7cc(OCCCO)ccc27)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H14 compound treatment 2.385 2.37 1.23 2.333 2.2 0.75 0.808 0.801086523335081 0.78477040888273 1.5941 0.973 3189163 PK04_107152 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H15 compound treatment 0.139 0.127 0.11 0.031 -0.0998 -0.06 -0.152 -0.158913476664919 -0.15567680946636 -0.059 -0.2982 3071176 PK04_107153 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H16 compound treatment 0.679 0.667 0.57 0.643 0.512 0.28 0.484 0.477086523335081 0.467369472689912 0.7626 0.9654 3189164 PK04_107154 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H17 compound treatment -0.536 -0.548 -0.47 -1.2 -1.33 -0.74 -0.25 -0.256913476664919 -0.251680796339497 -0.8404 -0.926 3189165 PK04_107155 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H18 compound treatment 1.148 1.14 0.91 -0.514 -0.645 -0.36 -0.167 -0.173913476664919 -0.170371297253065 0.2197 0.222 3071177 PK04_107156 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H19 mock treatment 0.808 0.796 0.68 1.697 1.57 0.65 0.781 0.774086523335081 0.758320330866662 1.2064 0.9979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H20 mock treatment 0.455 0.443 0.38 0.657 0.526 0.29 0.258 0.251086523335081 0.24597252337023 0.5287 0.984 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H21 compound treatment -0.133 -0.145 -0.12 0.128 -0.00281 0.0 -0.644 -0.650913476664919 -0.637656008870269 -0.4406 -0.6782 3189166 PK04_107157 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H22 compound treatment 1.176 1.16 0.92 0.425 0.294 0.16 0.139 0.132086523335081 0.129396253595708 0.6986 0.7422 3189167 PK04_107158 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H23 compound treatment 1.568 1.56 1.05 1.35 1.22 0.58 0.245 0.238086523335081 0.233237300621753 1.0729 0.8803 3071178 PK04_107159 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc(cc7)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 H24 compound treatment 0.596 0.584 0.5 0.702 0.571 0.32 0.882 0.875086523335081 0.857263215297139 0.9656 0.9274 3189168 PK04_107160 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I01 compound treatment -1.04 -1.05 -0.9 0.393 0.262 0.14 0.333 0.326086523335081 0.319444962303753 -0.2512 -0.2602 3071179 PK04_107161 CC(C)[C@@H](C(=O)O)n1cc(nn1)C2(O)CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I02 compound treatment -0.143 -0.155 -0.13 0.1 -0.0308 -0.02 0.273 0.266086523335081 0.260667011156935 0.0642 0.2192 3189169 PK04_107162 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I03 compound treatment -0.875 -0.887 -0.76 0.056 -0.0748 -0.04 0.36 0.353086523335081 0.345895040319821 -0.262 -0.3139 3071180 PK04_107163 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccn3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I04 compound treatment 0.323 0.311 0.27 -0.5 -0.631 -0.35 0.429 0.422086523335081 0.413489684138662 0.1911 0.317 3189170 PK04_107164 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I05 mock treatment -0.185 -0.197 -0.17 0.938 0.807 0.45 0.542 0.535086523335081 0.524188158798503 0.463 0.6534 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I06 mock treatment 0.387 0.375 0.32 0.171 0.0402 0.02 0.429 0.422086523335081 0.413489684138662 0.4367 0.8338 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I07 compound treatment 0.278 0.266 0.23 -1.303 -1.43 -0.79 -0.857 -0.863913476664919 -0.846317735441474 -0.8147 -0.6896 3071181 PK04_107165 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@]4(O[C@@]23[C@H]5[C@@H]4C(=O)N(C)C5=O)C(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I08 compound treatment 0.788 0.776 0.66 0.343 0.212 0.12 0.633 0.626086523335081 0.613334718037844 0.805 0.8834 3189171 PK04_107166 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I09 compound treatment -0.514 -0.526 -0.45 -0.024 -0.155 -0.09 -0.5 -0.506913476664919 -0.496588926117906 -0.5957 -0.8821 3189172 PK04_107167 COc1cccc(C[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N3C(=O)[C@@]4(O[C@]23[C@@H]5[C@H]4C(=O)N(C)C5=O)C(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I10 compound treatment -0.277 -0.289 -0.25 0.6 0.469 0.26 0.533 0.526086523335081 0.51537146612648 0.3046 0.4854 3071182 PK04_107168 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I11 compound treatment -0.687 -0.699 -0.6 -0.581 -0.712 -0.39 0.097 0.0900865233350813 0.088251687792935 -0.5212 -0.723 3189173 PK04_107169 NC(=N)NCc1cn(CCc2c[nH]c3ccccc23)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I12 compound treatment -0.292 -0.304 -0.26 -0.394 -0.525 -0.29 0.0 -0.00691347666491874 -0.00677266656108768 -0.3214 -0.8252 3189286 PK04_107170 CC(C)[Si]1(O[C@H](c2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)c6ccccc6)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I13 compound treatment -0.923 -0.935 -0.8 0.3 0.169 0.09 -0.053 -0.0599134766649187 -0.0586931900741104 -0.4414 -0.547 3071183 PK04_107171 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@H](Cc4ccccc4)C(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I14 compound treatment -0.414 -0.426 -0.36 -0.395 -0.526 -0.29 0.048 0.0410865233350813 0.0402496943563668 -0.3548 -0.7587 3189287 PK04_107172 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I15 compound treatment -0.179 -0.191 -0.16 0.349 0.218 0.12 -0.72 -0.726913476664919 -0.712108080322906 -0.4357 -0.5885 3071184 PK04_107173 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I16 compound treatment -0.129 -0.141 -0.12 0.129 -0.00181 0.0 -0.652 -0.658913476664919 -0.645493069023178 -0.4428 -0.6743 3189288 PK04_107174 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I17 compound treatment -0.208 -0.22 -0.19 -0.053 -0.184 -0.1 0.353 0.346086523335081 0.339037612686026 0.0285 0.0712 3071185 PK04_107175 COc1ccc(cc1)[C@H]2OC[C@@H]3CC4(CC=CC4)C(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I18 compound treatment -0.419 -0.431 -0.37 0.256 0.125 0.07 -1.556 -1.56291347666492 -1.53108086630191 -1.0567 -0.6704 3189289 PK04_107176 COc1cc(Cc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I19 compound treatment 0.733 0.721 0.62 -0.875 -1.01 -0.56 0.424 0.417086523335081 0.408591521543094 0.271 0.2929 3071186 PK04_107177 COc1ccc(cc1)[C@H]2OC[C@@H]3CCC(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I20 compound treatment 0.31 0.298 0.25 0.235 0.104 0.06 -0.111 -0.117913476664919 -0.115511876182701 0.1137 0.398 3189171 PK04_107178 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I21 mock treatment 0.594 0.582 0.5 -0.27 -0.401 -0.22 0.259 0.252086523335081 0.246952155889344 0.3021 0.505 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I22 mock treatment 0.559 0.547 0.47 0.605 0.474 0.26 0.5 0.493086523335081 0.48304359299573 0.7003 0.9703 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I23 compound treatment -0.346 -0.358 -0.31 0.077 -0.0538 -0.03 -0.389 -0.395913476664919 -0.387849716496292 -0.4178 -0.8441 3189290 PK04_107179 COc1ccc(cc1)[C@H]2OC[C@@H]3CC(CC=C)(CC=C)C(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 I24 compound treatment 0.163 0.151 0.13 0.41 0.279 0.15 0.423 0.416086523335081 0.40761188902398 0.399 0.8778 3071182 PK04_107180 CC(C)[Si]1(OCc2cc(CCCc3cc4CO[Si](C(C)C)(C(C)C)c4c(CCc5ccccc5)n3)nc(CCc6ccccc6)c21)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J01 compound treatment 0.143 0.131 0.11 -0.103 -0.234 -0.13 -0.167 -0.173913476664919 -0.170371297253065 -0.1082 -0.4483 3189291 PK04_107181 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J02 compound treatment 0.567 0.555 0.47 0.0 -0.131 -0.07 0.593 0.586086523335081 0.574149417273298 0.5638 0.7533 3071187 PK04_107182 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J03 compound treatment -0.452 -0.464 -0.4 -0.568 -0.699 -0.39 -0.321 -0.327913476664919 -0.321234705196565 -0.6374 -0.9959 3189292 PK04_107183 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J04 compound treatment 0.519 0.507 0.43 -0.15 -0.281 -0.16 0.233 0.226086523335081 0.22148171039239 0.2886 0.5648 3189293 PK04_107184 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J05 mock treatment -0.185 -0.197 -0.17 -0.97 -1.1 -0.61 0.0 -0.00691347666491874 -0.00677266656108768 -0.4523 -0.7166 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J06 mock treatment -0.16 -0.172 -0.15 0.906 0.775 0.43 0.536 0.529086523335081 0.518310363683821 0.4617 0.6708 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J07 compound treatment -0.231 -0.243 -0.21 -0.375 -0.506 -0.28 -0.294 -0.300913476664919 -0.294784627180497 -0.4515 -0.9895 3071188 PK04_107185 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J08 compound treatment -0.091 -0.103 -0.09 0.059 -0.0718 -0.04 0.714 0.707086523335081 0.692684952086048 0.3262 0.4665 3189294 PK04_107186 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J09 compound treatment 0.0 -0.0119 -0.01 -0.379 -0.51 -0.28 -0.074 -0.0809134766649187 -0.0792654729754967 -0.2143 -0.7317 3189295 PK04_107187 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J10 compound treatment 0.897 0.885 0.76 1.432 1.3 0.6 0.75 0.743086523335081 0.727951722774139 1.2016 0.995 3071189 PK04_107188 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J11 compound treatment -1.028 -1.04 -0.89 -0.083 -0.214 -0.12 -0.32 -0.326913476664919 -0.320255072677451 -0.7665 -0.8048 3189296 PK04_107189 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J12 compound treatment -0.293 -0.305 -0.26 0.54 0.409 0.23 0.5 0.493086523335081 0.48304359299573 0.2589 0.4362 3189297 PK04_107190 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J13 compound treatment -0.306 -0.318 -0.27 0.077 -0.0538 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.178 -0.6508 3071190 PK04_107191 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J14 compound treatment 0.452 0.44 0.38 0.444 0.313 0.17 -0.385 -0.391913476664919 -0.383931186419838 0.0955 0.1692 3189298 PK04_107192 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J15 compound treatment 0.688 0.676 0.58 0.5 0.369 0.2 0.393 0.386086523335081 0.378222913450571 0.67 0.93 3071191 PK04_107193 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J16 compound treatment -0.37 -0.382 -0.33 0.788 0.657 0.36 1.148 1.14108652333508 1.04389611255888 0.6239 0.5413 3189299 PK04_107194 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J17 compound treatment -0.321 -0.333 -0.28 -0.143 -0.274 -0.15 0.148 0.141086523335081 0.13821294626773 -0.1719 -0.4901 3189300 PK04_107195 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J18 compound treatment -0.276 -0.288 -0.25 1.063 0.932 0.5 0.214 0.207086523335081 0.20286869252923 0.2637 0.4446 3071192 PK04_107196 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J19 compound treatment -0.536 -0.548 -0.47 -0.5 -0.631 -0.35 0.3 0.293086523335081 0.287117089173003 -0.306 -0.4702 3189301 PK04_107197 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J20 compound treatment 0.028 0.0161 0.01 -0.074 -0.205 -0.11 0.643 0.636086523335081 0.62313104322898 0.3024 0.4773 3189302 PK04_107198 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J21 mock treatment 0.25 0.238 0.2 0.531 0.4 0.22 0.438 0.431086523335081 0.422306376810685 0.4891 0.9435 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J22 mock treatment 0.37 0.358 0.31 -0.067 -0.198 -0.11 0.318 0.311086523335081 0.304750474517049 0.2896 0.6499 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J23 compound treatment -0.029 -0.0409 -0.03 -0.862 -0.993 -0.55 0.5 0.493086523335081 0.48304359299573 -0.0581 -0.0793 3071251 PK04_107199 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 J24 compound treatment -0.429 -0.441 -0.38 0.585 0.454 0.25 -0.114 -0.120913476664919 -0.118450773740042 -0.1411 -0.3015 3189414 PK04_107200 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K01 compound treatment -0.067 -0.0789 -0.07 0.512 0.381 0.21 0.393 0.386086523335081 0.378222913450571 0.3011 0.6871 3071252 PK04_107201 COc1cccc(C[C@H]2C[C@@H](CO)NC2=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K02 compound treatment -0.706 -0.718 -0.61 0.204 0.0732 0.04 -0.848 -0.854913476664919 -0.837501042769451 -0.8146 -0.7839 3189415 PK04_107202 CCCCCCC#C[Si](O[C@@H](C#C)c1ccccc1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K03 compound treatment 0.656 0.644 0.55 0.268 0.137 0.08 0.214 0.207086523335081 0.20286869252923 0.4789 0.8092 3071253 PK04_107203 COC(=O)c1c(CC[C@@H](CO)NC(=O)N(C)Cc2ccccc2)oc(C(=O)OCC=C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K04 compound treatment -1.128 -1.14 -0.97 -0.791 -0.922 -0.51 -0.757 -0.763913476664919 -0.74835448353011 -1.2889 -0.9689 3189416 PK04_107204 CCCCCCC#C[Si](OCC#CC)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K05 compound treatment -0.667 -0.679 -0.58 -0.548 -0.679 -0.38 -0.594 -0.600913476664919 -0.588674382914587 -0.8916 -0.9821 3189417 PK04_107205 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(COC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K06 compound treatment -1.839 -1.85 -1.58 -0.486 -0.617 -0.34 0.038 0.0310865233350813 0.0304533691652305 -1.093 -0.675 3071254 PK04_107206 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccccc2)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K07 mock treatment 0.235 0.223 0.19 -0.297 -0.428 -0.24 0.813 0.806086523335081 0.789668571478298 0.4296 0.5077 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K08 mock treatment -0.393 -0.405 -0.35 0.079 -0.0518 -0.03 -0.32 -0.326913476664919 -0.320255072677451 -0.4013 -0.8494 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K09 compound treatment -0.484 -0.496 -0.42 -0.757 -0.888 -0.49 -0.108 -0.114913476664919 -0.11257297862536 -0.5931 -0.9011 3071255 PK04_107207 NC(=N)NCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K10 compound treatment -0.29 -0.302 -0.26 -0.286 -0.417 -0.23 0.216 0.209086523335081 0.204827957567458 -0.1638 -0.4073 3189418 PK04_107208 CC#CCO[Si](C#Cc1ccccc1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K11 compound treatment 0.379 0.367 0.31 2.727 2.6 0.79 0.133 0.126086523335081 0.123518458481026 0.7102 0.8244 3189419 PK04_107209 OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K12 compound treatment 0.122 0.11 0.09 -0.222 -0.353 -0.19 0.061 0.0540865233350813 0.0529849171048441 -0.0276 -0.1239 3071256 PK04_107210 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccc(Oc3ccccc3)cc2)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K13 compound treatment -0.194 -0.206 -0.18 -1.0 -1.13 -0.62 -0.357 -0.363913476664919 -0.356501475884656 -0.6683 -0.9022 3189420 PK04_107211 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@](Cc4ccccc4)(C(=O)OCC=C)C(=O)N23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K14 compound treatment -0.211 -0.223 -0.19 -0.073 -0.204 -0.11 -1.467 -1.47391347666492 -1.44389357210079 -1.0087 -0.6905 3071257 PK04_107212 CC[C@@H](O[Si](C#Cc1ccc(Oc2ccccc2)cc1)(C(C)C)C(C)C)C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K15 mock treatment 0.483 0.471 0.4 0.313 0.182 0.1 0.852 0.845086523335081 0.82787423972373 0.7687 0.83 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K16 mock treatment -0.387 -0.399 -0.34 -0.297 -0.428 -0.24 0.207 0.200086523335081 0.196011264895435 -0.2202 -0.4799 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K17 compound treatment 0.645 0.633 0.54 0.556 0.425 0.23 0.265 0.258086523335081 0.252829951004026 0.5942 0.9255 1035256 PK04_107213 C#CCNCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K18 compound treatment 0.188 0.176 0.15 0.053 -0.0778 -0.04 0.061 0.0540865233350813 0.0529849171048441 0.0927 0.5607 3189421 PK04_107214 CC(C)[Si](Oc1ccccc1Br)(C#CCCCC#N)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K19 compound treatment 0.3 0.288 0.25 0.238 0.107 0.06 -0.25 -0.256913476664919 -0.251680796339497 0.0311 0.0872 3071258 PK04_107215 CC(C)[C@H](N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K20 compound treatment 0.353 0.341 0.29 -0.128 -0.259 -0.14 0.355 0.348086523335081 0.340996877724253 0.2827 0.6003 3189422 PK04_107216 CC[C@@H](O[Si](C#CCCCC#N)(C(C)C)C(C)C)C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K21 compound treatment 0.548 0.536 0.46 0.578 0.447 0.25 -0.5 -0.506913476664919 -0.496588926117906 0.1207 0.1677 3189423 PK04_107217 [N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K22 compound treatment 0.353 0.341 0.29 -1.135 -1.27 -0.7 0.069 0.0620865233350813 0.0608219772577532 -0.2003 -0.2635 3071259 PK04_107218 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#Cc4ccccc4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K23 mock treatment -0.357 -0.369 -0.32 1.308 1.18 0.57 0.688 0.681086523335081 0.667214506589094 0.5306 0.57 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 K24 mock treatment -0.042 -0.0539 -0.05 0.043 -0.0878 -0.05 0.25 0.243086523335081 0.238135463217321 0.0829 0.335 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L01 compound treatment -0.069 -0.0809 -0.07 -0.364 -0.495 -0.27 0.351 0.344086523335081 0.337078347647798 -0.0032 -0.0073 3189424 PK04_107219 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L02 compound treatment 0.652 0.64 0.55 1.111 0.98 0.51 0.615 0.608086523335081 0.595701332693798 0.9569 0.9982 3189425 PK04_107220 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L03 compound treatment 0.27 0.258 0.22 0.371 0.24 0.13 0.559 0.552086523335081 0.540841911623435 0.5163 0.8619 3071260 PK04_107221 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L04 compound treatment 0.16 0.148 0.13 -0.057 -0.188 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 0.0093 0.0567 3189426 PK04_107222 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L05 compound treatment 0.231 0.219 0.19 -0.059 -0.19 -0.1 -0.455 -0.461913476664919 -0.452505462757792 -0.2136 -0.4265 3189427 PK04_107223 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L06 compound treatment -0.192 -0.204 -0.17 0.939 0.808 0.45 0.161 0.154086523335081 0.150948169016208 0.2444 0.4862 3071261 PK04_107224 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L07 mock treatment -0.12 -0.132 -0.11 1.027 0.896 0.49 -0.414 -0.420913476664919 -0.412340529474133 -0.0209 -0.0322 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L08 mock treatment -0.48 -0.492 -0.42 1.5 1.37 0.61 0.2 0.193086523335081 0.18915383726164 0.2193 0.2864 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L09 compound treatment 0.806 0.794 0.68 0.559 0.428 0.24 0.818 0.811086523335081 0.794566734073867 0.9874 0.9214 3189428 PK04_107225 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L10 compound treatment 0.353 0.341 0.29 -0.267 -0.398 -0.22 0.486 0.479086523335081 0.469328737728139 0.3124 0.5254 3189429 PK04_107226 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L11 compound treatment 0.8 0.788 0.67 0.842 0.711 0.39 0.658 0.651086523335081 0.637825531015685 0.9842 0.9767 3071262 PK04_107227 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L12 compound treatment 0.5 0.488 0.42 0.065 -0.0658 -0.04 1.837 1.83008652333508 1.28385703463618 0.9612 0.7118 3189430 PK04_107228 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L13 compound treatment -0.121 -0.133 -0.11 0.25 0.119 0.07 0.364 0.357086523335081 0.349813570396276 0.1744 0.4667 3189431 PK04_107229 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)Cc5ccc(F)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L14 compound treatment 0.607 0.595 0.51 0.97 0.839 0.46 0.793 0.786086523335081 0.770075921096026 1.0062 0.974 3071263 PK04_107230 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L15 mock treatment 0.316 0.304 0.26 0.429 0.298 0.16 0.091 0.0840865233350813 0.0823738926782532 0.2928 0.9189 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L16 mock treatment 0.571 0.559 0.48 0.487 0.356 0.2 0.71 0.703086523335081 0.688766422009594 0.7873 0.9142 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L17 compound treatment 0.344 0.332 0.28 0.486 0.355 0.2 0.086 0.0790865233350813 0.077475730082685 0.322 0.9101 3189432 PK04_107231 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L18 compound treatment 0.556 0.544 0.47 0.514 0.383 0.21 0.844 0.837086523335081 0.820037179570821 0.8643 0.8945 3189547 PK04_107232 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L19 compound treatment 0.481 0.469 0.4 0.175 0.0442 0.02 -0.531 -0.537913476664919 -0.526957534210428 -0.0585 -0.0883 3071264 PK04_107233 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L20 compound treatment 0.038 0.0261 0.02 0.059 -0.0718 -0.04 -0.156 -0.162913476664919 -0.159595339542815 -0.1022 -0.6155 3189548 PK04_107234 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L21 compound treatment 0.548 0.536 0.46 -0.257 -0.388 -0.21 -0.275 -0.281913476664919 -0.276171609317338 -0.0185 -0.0321 3189549 PK04_107235 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L22 compound treatment 0.743 0.731 0.63 -0.68 -0.811 -0.45 0.324 0.317086523335081 0.31062826963173 0.2816 0.3395 3071265 PK04_107236 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L23 mock treatment 0.475 0.463 0.4 0.0 -0.131 -0.07 0.438 0.431086523335081 0.422306376810685 0.4307 0.7382 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 L24 mock treatment 0.25 0.238 0.2 0.302 0.171 0.09 -0.146 -0.152913476664919 -0.149799014351679 0.0857 0.3175 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M01 compound treatment 0.71 0.698 0.6 0.724 0.593 0.33 0.35 0.343086523335081 0.336098715128685 0.728 0.9585 3189550 PK04_107237 COc1cccc(C[C@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M02 compound treatment -2.167 -2.18 -1.86 -0.278 -0.409 -0.23 -0.348 -0.354913476664919 -0.347684783212633 -1.4068 -0.7371 3071266 PK04_107238 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCc4ccccc4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M03 compound treatment 0.341 0.329 0.28 0.6 0.469 0.26 0.417 0.410086523335081 0.401734093909298 0.5441 0.9807 3189551 PK04_107239 COc1cccc(C[C@@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M04 compound treatment 0.4 0.388 0.33 0.212 0.0812 0.04 0.36 0.353086523335081 0.345895040319821 0.4172 0.8666 3189552 PK04_107240 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M05 compound treatment 0.086 0.0741 0.06 0.853 0.722 0.4 0.385 0.378086523335081 0.370385853297662 0.4809 0.8772 3071267 PK04_107241 CN(C)S(=O)(=O)NCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M06 compound treatment -0.562 -0.574 -0.49 0.722 0.591 0.33 -0.893 -0.899913476664919 -0.881584506129565 -0.6037 -0.5692 3189553 PK04_107242 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M07 compound treatment -0.788 -0.8 -0.68 -1.9 -2.03 -1.12 -1.5 -1.50691347666492 -1.47622144523154 -1.8951 -0.9588 3414058 PK04_107243 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M08 compound treatment 0.179 0.167 0.14 0.594 0.463 0.26 0.724 0.717086523335081 0.702481277277185 0.6359 0.8354 3189554 PK04_107244 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(Cc2cccc(Cl)c2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M09 mock treatment 0.226 0.214 0.18 0.139 0.00819 0.0 0.419 0.412086523335081 0.403693358947526 0.3414 0.7701 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M10 mock treatment 0.188 0.176 0.15 -0.917 -1.05 -0.58 0.667 0.660086523335081 0.646642223687708 0.126 0.143 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M11 compound treatment -1.596 -1.61 -1.37 -0.651 -0.782 -0.43 -1.083 -1.08991347666492 -1.06771468476116 -1.6597 -0.9253 3189555 PK04_107245 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M12 compound treatment 0.409 0.397 0.34 -1.07 -1.2 -0.66 0.7 0.693086523335081 0.678970096818457 0.2049 0.2032 3071269 PK04_107246 CC[C@@H](O[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)c1cn(nn1)[C@H](C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M13 mock treatment -0.071 -0.0829 -0.07 -0.448 -0.579 -0.32 0.045 0.0380865233350813 0.0373107967990259 -0.204 -0.6188 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M14 mock treatment -0.818 -0.83 -0.71 0.586 0.455 0.25 0.136 0.129086523335081 0.126457356038367 -0.1914 -0.2508 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M15 compound treatment -1.474 -1.49 -1.27 0.596 0.465 0.26 -0.143 -0.149913476664919 -0.146860116794338 -0.6699 -0.5135 3189556 PK04_107247 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M16 compound treatment -0.033 -0.0449 -0.04 0.133 0.00219 0.0 0.231 0.224086523335081 0.219522445354162 0.1053 0.4725 3189557 PK04_107248 CCCC#C[Si](O[C@H](CC)c1cn(Cc2ccccc2)nn1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M17 compound treatment -0.139 -0.151 -0.13 0.125 -0.00581 0.0 0.074 0.0670865233350813 0.0657201398533214 -0.0384 -0.2651 3189558 PK04_107249 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M18 compound treatment -0.028 -0.0399 -0.03 0.442 0.311 0.17 -0.5 -0.506913476664919 -0.496588926117906 -0.2071 -0.3933 3071329 PK04_107250 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M19 compound treatment -0.028 -0.0399 -0.03 -2.265 -2.4 -1.32 -2.037 -2.04391347666492 -2.00228410799556 -1.9401 -0.8082 3189559 PK04_107251 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H]5CCCN5C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M20 compound treatment 0.407 0.395 0.34 0.385 0.254 0.14 0.848 0.841086523335081 0.823955709647276 0.7519 0.834 3071330 PK04_107252 CCCC#C[Si](O[C@H](CC)c1cn(Cc2cccc(Cl)c2)nn1)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M21 compound treatment -0.172 -0.184 -0.16 0.265 0.134 0.07 -0.407 -0.413913476664919 -0.405483101840338 -0.2821 -0.6393 3189560 PK04_107253 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H]5CCCN5C2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M22 compound treatment 0.788 0.776 0.66 0.229 0.0982 0.05 0.565 0.558086523335081 0.546719706738117 0.7301 0.8475 3071331 PK04_107254 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](C)c2ccccc2)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M23 compound treatment -1.395 -1.41 -1.2 -0.846 -0.977 -0.54 -0.308 -0.314913476664919 -0.308499482448088 -1.1843 -0.8746 3189561 PK04_107255 CN1Cc2cn(C[C@H](Cc3ccccc3)NC(=O)c4cc(c(CC[C@@H](CO)NC1=O)o4)S(=O)(=O)c5ccc(C)cc5)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 M24 compound treatment 0.163 0.151 0.13 0.098 -0.0328 -0.02 0.519 0.512086523335081 0.501656610858889 0.3538 0.6825 3071332 PK04_107256 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N01 compound treatment 0.448 0.436 0.37 -0.667 -0.798 -0.44 -1.043 -1.04991347666492 -1.02852938399661 -0.6331 -0.5367 3189562 PK04_107257 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)Cc4ccc(F)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N02 compound treatment -0.971 -0.983 -0.84 0.567 0.436 0.24 -0.429 -0.435913476664919 -0.427035017260838 -0.5926 -0.609 3189563 PK04_107258 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N03 compound treatment -0.706 -0.718 -0.61 -1.05 -1.18 -0.65 -0.714 -0.720913476664919 -0.706230285208224 -1.1389 -0.9983 3071333 PK04_107259 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(o3)c4cccc(c4)C(F)(F)F)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N04 compound treatment 0.0 -0.0119 -0.01 0.324 0.193 0.11 -0.187 -0.193913476664919 -0.189963947635338 -0.0539 -0.2471 3189564 PK04_107260 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N05 compound treatment -0.786 -0.798 -0.68 -1.0 -1.13 -0.62 -0.656 -0.662913476664919 -0.649411599099633 -1.1296 -0.9994 3189681 PK04_107261 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N06 compound treatment 0.517 0.505 0.43 -0.8 -0.931 -0.51 -0.138 -0.144913476664919 -0.141961954198769 -0.1296 -0.1887 3071334 PK04_107262 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N07 compound treatment -0.571 -0.583 -0.5 -0.846 -0.977 -0.54 -0.69 -0.696913476664919 -0.682719104749496 -0.9936 -0.9907 3189682 PK04_107263 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N08 compound treatment -0.821 -0.833 -0.71 -1.345 -1.48 -0.82 -0.226 -0.232913476664919 -0.228169615880769 -1.0138 -0.9162 3071335 PK04_107264 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N09 mock treatment -0.167 -0.179 -0.15 0.294 0.163 0.09 1.034 1.02708652333508 0.990021073836951 0.5354 0.5323 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N10 mock treatment -0.367 -0.379 -0.32 0.469 0.338 0.19 0.167 0.160086523335081 0.15682596413089 0.0114 0.0281 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N11 compound treatment 0.029 0.0171 0.01 -0.944 -1.07 -0.59 -0.333 -0.339913476664919 -0.332990295425929 -0.5267 -0.7733 3189683 PK04_107265 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N12 compound treatment 0.049 0.0371 0.03 -0.019 -0.15 -0.08 0.316 0.309086523335081 0.302791209478821 0.1453 0.4607 3189684 PK04_107266 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N13 mock treatment 0.233 0.221 0.19 0.206 0.0752 0.04 0.467 0.460086523335081 0.45071571986498 0.3934 0.8019 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N14 mock treatment 0.033 0.0211 0.02 0.049 -0.0818 -0.05 0.057 0.0500865233350813 0.0490663870283896 0.0127 0.1831 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N15 compound treatment -0.649 -0.661 -0.57 -0.054 -0.185 -0.1 -0.656 -0.662913476664919 -0.649411599099633 -0.7602 -0.8769 3071336 PK04_107267 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(o2)c3cccc(c3)C(F)(F)F)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N16 compound treatment -0.143 -0.155 -0.13 -0.657 -0.788 -0.44 0.156 0.149086523335081 0.14605000642064 -0.2435 -0.5095 3189685 PK04_107268 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N17 compound treatment -0.111 -0.123 -0.11 -0.105 -0.236 -0.13 -0.452 -0.458913476664919 -0.449566565200451 -0.3955 -0.8243 3189686 PK04_107269 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cc4ccccc4o3)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N18 compound treatment 0.483 0.471 0.4 0.0 -0.131 -0.07 0.5 0.493086523335081 0.48304359299573 0.4697 0.7419 3071337 PK04_107270 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N19 compound treatment -0.207 -0.219 -0.19 -0.567 -0.698 -0.39 0.333 0.326086523335081 0.319444962303753 -0.1463 -0.2736 3189687 PK04_107271 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N20 compound treatment -0.562 -0.574 -0.49 0.067 -0.0638 -0.04 0.345 0.338086523335081 0.331200552533117 -0.1125 -0.1896 3189688 PK04_107272 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N21 compound treatment -0.433 -0.445 -0.38 -0.176 -0.307 -0.17 0.143 0.136086523335081 0.133314783672162 -0.2405 -0.5501 3071339 PK04_107273 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N22 compound treatment 0.448 0.436 0.37 0.206 0.0752 0.04 0.346 0.339086523335081 0.33218018505223 0.4311 0.8602 3189689 PK04_107274 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N23 compound treatment -0.361 -0.373 -0.32 -1.229 -1.36 -0.75 -0.24 -0.246913476664919 -0.24188447114836 -0.7576 -0.8898 3189690 PK04_107275 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 N24 compound treatment -0.158 -0.17 -0.15 -0.116 -0.247 -0.14 0.125 0.118086523335081 0.115681398328117 -0.0958 -0.4159 3071341 PK04_107276 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O01 compound treatment -1.115 -1.13 -0.96 -0.31 -0.441 -0.24 -0.769 -0.775913476664919 -0.760110073759474 -1.1358 -0.9078 3414059 PK04_107277 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(CN(Cc5ccccc5)C2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O02 compound treatment 0.297 0.285 0.24 -0.292 -0.423 -0.23 -1.533 -1.53991347666492 -1.50854931836229 -0.8651 -0.5596 3189692 PK04_107278 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O03 compound treatment -1.061 -1.07 -0.92 -0.182 -0.313 -0.17 -0.375 -0.381913476664919 -0.374134861228701 -0.8455 -0.8407 3414060 PK04_107279 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(nn4)C5(CCCCC5)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O04 compound treatment 0.424 0.412 0.35 0.167 0.0362 0.02 0.433 0.426086523335081 0.417408214215117 0.456 0.8342 3189693 PK04_107280 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O05 compound treatment -0.667 -0.679 -0.58 -1.081 -1.21 -0.67 -0.759 -0.765913476664919 -0.750313748568337 -1.155 -0.9946 3071393 PK04_107281 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cnnn3C[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O06 compound treatment 0.034 0.0221 0.02 -0.846 -0.977 -0.54 0.556 0.549086523335081 0.537903014066094 0.0098 0.0129 3189694 PK04_107282 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O07 compound treatment 0.366 0.354 0.3 0.518 0.387 0.21 -0.794 -0.800913476664919 -0.784600886737315 -0.1546 -0.1782 3189695 PK04_107283 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O08 compound treatment 0.483 0.471 0.4 -0.081 -0.212 -0.12 -0.357 -0.363913476664919 -0.356501475884656 -0.0408 -0.0741 3071395 PK04_107284 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O09 compound treatment -0.321 -0.333 -0.28 -0.571 -0.702 -0.39 -0.487 -0.493913476664919 -0.483853703369428 -0.6676 -0.9784 3189696 PK04_107285 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O10 compound treatment -0.235 -0.247 -0.21 -1.128 -1.26 -0.7 0.333 0.326086523335081 0.319444962303753 -0.3391 -0.427 3189697 PK04_107286 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O11 mock treatment -1.276 -1.29 -1.1 0.375 0.244 0.13 -0.028 -0.0349134766649187 -0.0342023770962695 -0.5776 -0.5204 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O12 mock treatment -0.632 -0.644 -0.55 -0.26 -0.391 -0.22 -1.417 -1.42391347666492 -1.39491194614511 -1.2479 -0.8236 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O13 compound treatment -0.148 -0.16 -0.14 -0.242 -0.373 -0.21 -0.111 -0.117913476664919 -0.115511876182701 -0.2646 -0.9694 3071396 PK04_107287 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](C)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O14 compound treatment -1.226 -1.24 -1.06 -1.27 -1.4 -0.77 0.419 0.412086523335081 0.403693358947526 -0.825 -0.6013 3187592 PK04_107288 CC(C)[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O15 compound treatment -1.139 -1.15 -0.98 -0.721 -0.852 -0.47 0.469 0.462086523335081 0.452674984903208 -0.5786 -0.4899 3187593 PK04_107289 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O16 compound treatment -0.421 -0.433 -0.37 0.233 0.102 0.06 0.656 0.649086523335081 0.635866265977458 0.186 0.2521 3071397 PK04_107290 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O17 compound treatment -1.139 -1.15 -0.98 -1.675 -1.81 -1.0 -1.437 -1.44391347666492 -1.41450459652738 -1.961 -0.9848 3187594 PK04_107291 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O18 compound treatment 0.289 0.277 0.24 0.176 0.0452 0.02 -0.769 -0.775913476664919 -0.760110073759474 -0.2876 -0.3611 3071398 PK04_107292 CC(C)[Si](O[C@H](C)c1cn(Cc2ccccc2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O19 compound treatment -0.697 -0.709 -0.61 -0.447 -0.578 -0.32 -0.64 -0.646913476664919 -0.633737478793815 -0.9002 -0.9646 3187595 PK04_107293 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@@H](NC2=O)C(C)C)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O20 compound treatment -0.5 -0.512 -0.44 0.649 0.518 0.29 0.357 0.350086523335081 0.34295614276248 0.1106 0.1769 3071399 PK04_107294 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O21 compound treatment -1.556 -1.57 -1.34 -0.071 -0.202 -0.11 -1.0 -1.00691347666492 -0.986405185674724 -1.4079 -0.844 3187594 PK04_107295 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O22 compound treatment -0.687 -0.699 -0.6 -0.795 -0.926 -0.51 -0.1 -0.106913476664919 -0.104735918472451 -0.7009 -0.8831 3187596 PK04_107296 CC(C)[Si](O[C@H](C)c1cn(Cc2cccc(Cl)c2)nn1)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O23 compound treatment -0.2 -0.212 -0.18 -0.139 -0.27 -0.15 -0.242 -0.248913476664919 -0.243843736186588 -0.3315 -0.9795 3187597 PK04_107297 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](NC2=O)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 O24 compound treatment 0.571 0.559 0.48 0.842 0.711 0.39 0.459 0.452086523335081 0.442878659712071 0.7586 0.9968 3071400 PK04_107298 CC(C)[Si](O[C@H](C)c1cn(nn1)[C@H](C)c2ccccc2)(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P01 compound treatment 0.467 0.455 0.39 -0.129 -0.26 -0.14 0.121 0.114086523335081 0.111762868251662 0.2063 0.4802 3187598 PK04_107299 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P02 compound treatment 1.0 0.988 0.84 0.286 0.155 0.09 0.8 0.793086523335081 0.776933348729821 0.9859 0.8565 3071401 PK04_107300 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P03 compound treatment 0.297 0.285 0.24 0.694 0.563 0.31 0.412 0.405086523335081 0.39683593131373 0.5496 0.9811 3187599 PK04_107301 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3cccc4ccccc34)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P04 compound treatment 0.531 0.519 0.44 0.487 0.356 0.2 0.588 0.581086523335081 0.56925125467773 0.6986 0.9337 3187600 PK04_107302 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P05 compound treatment 0.152 0.14 0.12 0.538 0.407 0.23 0.206 0.199086523335081 0.195031632376321 0.3117 0.9711 3071402 PK04_107303 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P06 compound treatment 0.31 0.298 0.25 0.487 0.356 0.2 0.364 0.357086523335081 0.349813570396276 0.4628 0.9733 3187601 PK04_107304 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P07 compound treatment 0.536 0.524 0.45 0.553 0.422 0.23 1.367 1.36008652333508 1.13393866185969 1.0481 0.8443 3187602 PK04_107305 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P08 compound treatment -0.607 -0.619 -0.53 0.286 0.155 0.09 -0.656 -0.662913476664919 -0.649411599099633 -0.6309 -0.7493 3071403 PK04_107306 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P09 compound treatment 0.121 0.109 0.09 -0.026 -0.157 -0.09 0.471 0.464086523335081 0.454634249941435 0.2663 0.5641 3187603 PK04_107307 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P10 compound treatment -1.515 -1.53 -1.31 -0.346 -0.477 -0.26 0.0 -0.00691347666491874 -0.00677266656108768 -0.9098 -0.6831 3187604 PK04_107308 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P11 mock treatment 1.308 1.3 0.97 1.268 1.14 0.56 1.225 1.21808652333508 1.07740439966652 1.5016 0.9683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P12 mock treatment 0.75 0.738 0.63 -0.023 -0.154 -0.09 0.425 0.418086523335081 0.409571154062208 0.5518 0.7287 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P13 compound treatment -0.31 -0.322 -0.28 -0.143 -0.274 -0.15 0.118 0.111086523335081 0.108823970694321 -0.1834 -0.5519 3071404 PK04_107309 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P14 compound treatment 0.441 0.429 0.37 0.541 0.41 0.23 0.444 0.437086523335081 0.428184171925367 0.5899 0.9707 3187605 PK04_107310 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P15 compound treatment -0.263 -0.275 -0.24 0.756 0.625 0.35 0.24 0.233086523335081 0.228339138026185 0.1956 0.4108 3187606 PK04_107311 COc1ccc(CC(=O)N2[C@H](C(CC=C)OC(=O)C)[C@@H](N(Cc3ccc(cc3)c4ccccc4)C(=O)c5ccc(C)cc5)c6cc(OCCCO)ccc26)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P16 compound treatment -0.091 -0.103 -0.09 0.655 0.524 0.29 -0.062 -0.0689134766649187 -0.0675098827461331 0.0775 0.2498 3071405 PK04_107312 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P17 compound treatment 0.031 0.0191 0.02 -0.146 -0.277 -0.15 0.143 0.136086523335081 0.133314783672162 -0.0019 -0.0094 3187607 PK04_107313 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P18 compound treatment 0.321 0.309 0.26 -0.574 -0.705 -0.39 0.094 0.0870865233350813 0.0853127902355941 -0.023 -0.0481 3187608 PK04_107314 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P19 compound treatment 0.0 -0.0119 -0.01 0.457 0.326 0.18 0.0 -0.00691347666491874 -0.00677266656108768 0.0943 0.522 3187728 PK04_107315 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc7ccccc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P20 compound treatment 0.441 0.429 0.37 0.061 -0.0698 -0.04 0.677 0.670086523335081 0.656438548878844 0.5686 0.7551 3071452 PK04_107316 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P21 compound treatment 0.647 0.635 0.54 -0.119 -0.25 -0.14 -0.456 -0.462913476664919 -0.453485095276906 -0.028 -0.0388 3187729 PK04_107317 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P22 compound treatment -0.324 -0.336 -0.29 -0.209 -0.34 -0.19 -0.157 -0.163913476664919 -0.160574972061929 -0.3669 -0.9686 3187730 PK04_107318 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P23 compound treatment -0.786 -0.798 -0.68 0.789 0.658 0.36 0.045 0.0380865233350813 0.0373107967990259 -0.1623 -0.2097 3071453 PK04_107319 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2ccc(cc2)c3ccccc3)C(=O)c4ccc(C)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc(cc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2107 P24 compound treatment 0.662 0.65 0.56 0.364 0.233 0.13 0.091 0.0840865233350813 0.0823738926782532 0.4429 0.7682 3187731 PK04_107320 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A01 compound treatment -0.13 -0.142 -0.12 0.194 0.0632 0.03 -0.05 -0.0569134766649187 -0.0557542925167695 -0.0821 -0.5947 3187732 PK04_108001 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A02 compound treatment 0.13 0.118 0.1 0.296 0.165 0.09 0.143 0.136086523335081 0.133314783672162 0.188 0.9866 3071454 PK04_108002 CCC1=C2CN(Cc3ccccc3Br)[C@@H]([C@@H](O)Cc4ccccc4)C2C=CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A03 compound treatment 0.8 0.788 0.67 0.421 0.29 0.16 -0.25 -0.256913476664919 -0.251680796339497 0.3364 0.4564 3187733 PK04_108003 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A04 compound treatment -0.5 -0.512 -0.44 -0.486 -0.617 -0.34 0.0 -0.00691347666491874 -0.00677266656108768 -0.4534 -0.8172 3071455 PK04_108004 CCC1=C2CN(Cc3ccccc3)[C@H](C2C=CCC1)C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A05 compound treatment 0.136 0.124 0.11 -0.407 -0.538 -0.3 -0.292 -0.298913476664919 -0.292825362142269 -0.2794 -0.6489 3187734 PK04_108005 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A06 compound treatment 0.4 0.388 0.33 0.4 0.269 0.15 -0.308 -0.314913476664919 -0.308499482448088 0.0994 0.2084 3071456 PK04_108006 C/C=C\[C@@H](NCc1ccccc1Br)[C@@H](O)Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A07 compound treatment -0.852 -0.864 -0.74 0.73 0.599 0.33 0.423 0.416086523335081 0.40761188902398 0.0 0.0 3187735 PK04_108007 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A08 compound treatment -0.212 -0.224 -0.19 -0.259 -0.39 -0.22 -0.625 -0.631913476664919 -0.61904299100711 -0.5923 -0.8674 3071457 PK04_108008 CC(=CCN[C@H](CO)c1ccccc1)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A09 compound treatment 0.407 0.395 0.34 0.733 0.602 0.33 0.077 0.0700865233350813 0.0686590374106623 0.4268 0.8908 3187736 PK04_108009 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A10 compound treatment 0.75 0.738 0.63 -0.167 -0.298 -0.16 0.448 0.441086523335081 0.432102702001821 0.5189 0.6631 3071458 PK04_108010 CC(=CCN(CC#C)[C@H](CO)c1ccccc1)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A11 compound treatment 0.439 0.427 0.37 -0.02 -0.151 -0.08 -0.303 -0.309913476664919 -0.303601319852519 -0.0125 -0.026 3071459 PK04_108011 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A12 compound treatment 0.534 0.522 0.45 0.419 0.288 0.16 0.718 0.711086523335081 0.696603482162503 0.7519 0.8924 3187737 PK04_108012 CC(=CCN(CC#Cc1ccccc1)[C@H](CO)c2ccccc2)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A13 mock treatment 0.556 0.544 0.47 -0.034 -0.165 -0.09 0.095 0.0880865233350813 0.0862924227547077 0.2659 0.5517 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A14 mock treatment 0.182 0.17 0.15 0.24 0.109 0.06 0.333 0.326086523335081 0.319444962303753 0.3033 0.8515 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A15 compound treatment -0.467 -0.479 -0.41 -0.182 -0.313 -0.17 -0.261 -0.267913476664919 -0.262456754049747 -0.4877 -0.9449 3187738 PK04_108013 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A16 compound treatment -0.414 -0.426 -0.36 -0.324 -0.455 -0.25 -0.708 -0.714913476664919 -0.700352490093542 -0.7597 -0.9171 3071460 PK04_108014 O=C1OC[C@@H](c2ccccc2)n3cc(/C=C/c4ccccc4)cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A17 compound treatment -0.179 -0.191 -0.16 0.333 0.202 0.11 0.13 0.123086523335081 0.120579560923685 0.0399 0.1722 3187739 PK04_108015 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A18 compound treatment -0.061 -0.0729 -0.06 -0.062 -0.193 -0.11 0.0 -0.00691347666491874 -0.00677266656108768 -0.1014 -0.8203 3071461 PK04_108016 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A19 compound treatment -0.815 -0.827 -0.71 0.483 0.352 0.19 -0.174 -0.180913476664919 -0.17722872488686 -0.3982 -0.5278 3187740 PK04_108017 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A20 compound treatment -0.407 -0.419 -0.36 -0.7 -0.831 -0.46 0.25 0.243086523335081 0.238135463217321 -0.3344 -0.5315 3071462 PK04_108018 OCC(/C=C/c1ccccc1)N(CC#C)C(C(=O)O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A21 compound treatment -0.296 -0.308 -0.26 0.344 0.213 0.12 0.25 0.243086523335081 0.238135463217321 0.0535 0.1431 3187741 PK04_108019 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A22 compound treatment 0.036 0.0241 0.02 -0.6 -0.731 -0.4 -0.095 -0.101913476664919 -0.0998377558768831 -0.2789 -0.6696 3071463 PK04_108020 C/C=C/CN([C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A23 compound treatment 0.302 0.29 0.25 0.34 0.209 0.12 0.188 0.181086523335081 0.177398247032276 0.3124 0.9578 3187742 PK04_108021 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 A24 compound treatment -0.638 -0.65 -0.56 -0.512 -0.643 -0.36 -0.139 -0.145913476664919 -0.142941586717883 -0.6085 -0.9016 3071464 PK04_108022 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B01 compound treatment -0.133 -0.145 -0.12 -0.897 -1.03 -0.57 -1.0 -1.00691347666492 -0.986405185674724 -0.969 -0.8463 2133065 PK04_108023 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(C3CCCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B02 compound treatment 0.069 0.0571 0.05 -0.619 -0.75 -0.41 -0.238 -0.244913476664919 -0.239925206110133 -0.3496 -0.7263 3071465 PK04_108024 CCCCNC(=O)c1ccc(C#CC(C)(C)C)c(OC(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B03 compound treatment -0.195 -0.207 -0.18 -0.343 -0.474 -0.26 -0.5 -0.506913476664919 -0.496588926117906 -0.54 -0.9174 2133224 PK04_108025 CCCCC(=O)N(Cc1ccccc1F)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B04 compound treatment -0.481 -0.493 -0.42 -0.423 -0.554 -0.31 0.435 0.428086523335081 0.419367479253344 -0.1779 -0.266 1952196 PK04_108026 CCCCNC(=O)c1ccc(C#C[Si](C)(C)C)c(OC(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B05 compound treatment -1.0 -1.01 -0.87 0.405 0.274 0.15 -0.741 -0.747913476664919 -0.732680363224292 -0.8351 -0.7301 2133510 PK04_108027 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCc3cccc(F)c3)C(=O)CCC4CCCC4)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B06 compound treatment -0.138 -0.15 -0.13 0.182 0.0512 0.03 -0.636 -0.642913476664919 -0.62981894871736 -0.4213 -0.6548 3071510 PK04_108028 CCCCNC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(OC(=O)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B07 compound treatment -1.167 -1.18 -1.01 0.711 0.58 0.32 0.2 0.193086523335081 0.18915383726164 -0.2877 -0.2677 2128988 PK04_108029 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H]3O[C@@H]32)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B08 compound treatment 0.111 0.0991 0.08 -1.033 -1.16 -0.64 0.069 0.0620865233350813 0.0608219772577532 -0.2873 -0.4409 3187870 PK04_108030 COC(=O)C[C@H]1O[C@@H](CCc2ccccc2)[C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B09 compound treatment 0.103 0.0911 0.08 0.143 0.0122 0.01 -0.444 -0.450913476664919 -0.441729505047542 -0.2062 -0.4596 3187871 PK04_108031 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)N(Cc3ccco3)C(=O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B10 compound treatment 0.297 0.285 0.24 -0.029 -0.16 -0.09 -1.0 -1.00691347666492 -0.986405185674724 -0.4797 -0.4704 3071511 PK04_108032 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(I)cc52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B11 compound treatment -0.432 -0.444 -0.38 -0.492 -0.623 -0.34 -1.065 -1.07191347666492 -1.05008129941711 -1.0241 -0.8765 2129008 PK04_108033 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)NCc3ccc(F)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B12 compound treatment -1.225 -1.24 -1.06 -0.324 -0.455 -0.25 -0.16 -0.166913476664919 -0.163513869619269 -0.8501 -0.7733 3187872 PK04_108034 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(Cc4ccccc4)c5ccc(NC(=O)C)cc52 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B13 mock treatment -0.162 -0.174 -0.15 0.2 0.0692 0.04 -0.227 -0.233913476664919 -0.229149248399883 -0.1961 -0.7108 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B14 mock treatment 0.259 0.247 0.21 -0.261 -0.392 -0.22 0.182 0.175086523335081 0.171520451917594 0.096 0.2761 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B15 compound treatment -0.146 -0.158 -0.13 -0.714 -0.845 -0.47 -0.64 -0.646913476664919 -0.633737478793815 -0.7134 -0.8932 3187873 PK04_108035 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CCC\C=C\CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B16 compound treatment -0.037 -0.0489 -0.04 -0.276 -0.407 -0.22 -0.091 -0.0979134766649187 -0.0959192258004286 -0.2093 -0.8441 3414061 PK04_108036 COC(=O)C[C@@H]1C[C@H](C)[C@]2(O1)C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B17 compound treatment -0.424 -0.436 -0.37 -0.394 -0.525 -0.29 -0.241 -0.247913476664919 -0.242864103667474 -0.5228 -0.9846 3187874 PK04_108037 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CCC\C=C\CNC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B18 compound treatment -0.143 -0.155 -0.13 0.028 -0.103 -0.06 -0.077 -0.0839134766649187 -0.0822043705328377 -0.1567 -0.9447 3071513 PK04_108038 CC(C)[Si](OCC[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)O)C(=O)N(Cc3ccccc3)c4ccccc42)(C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B19 compound treatment -0.821 -0.833 -0.71 -0.611 -0.742 -0.41 -0.607 -0.613913476664919 -0.601409605663065 -0.9951 -0.9772 3187875 PK04_108039 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CCC\C=C\CNC(=O)[C@@H]5CCCN5C(=O)CNC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B20 compound treatment -0.111 -0.123 -0.11 -0.125 -0.256 -0.14 0.393 0.386086523335081 0.378222913450571 0.0761 0.1824 3071514 PK04_108040 COc1ccc(cc1)[Si](C)(C)[C@H]2[C@H](C)[C@]3(O[C@@H]2CCO)C(=O)N(Cc4ccccc4)c5ccccc53 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B21 compound treatment -0.107 -0.119 -0.1 0.462 0.331 0.18 0.08 0.0730865233350813 0.0715979349680032 0.0883 0.3992 3187876 PK04_108041 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/CC\C=C\CNC(=O)[C@@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B22 compound treatment -0.424 -0.436 -0.37 0.615 0.484 0.27 0.333 0.326086523335081 0.319444962303753 0.1237 0.2213 3071515 PK04_108042 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(C)cc3)C(=O)N(C)c4ccccc42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B23 compound treatment -0.542 -0.554 -0.47 -1.044 -1.17 -0.65 -0.365 -0.371913476664919 -0.364338536037565 -0.8586 -0.9731 3187877 PK04_108043 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC(=O)[C@@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 B24 compound treatment -1.256 -1.27 -1.08 -0.194 -0.325 -0.18 0.269 0.262086523335081 0.25674848108048 -0.5813 -0.5151 3071516 PK04_108044 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3)C(=O)N(C)c4ccccc42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C01 compound treatment -0.111 -0.123 -0.11 -0.161 -0.292 -0.16 -0.08 -0.0869134766649187 -0.0851432680901786 -0.2029 -0.9642 3187878 PK04_108045 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C02 compound treatment 0.25 0.238 0.2 0.37 0.239 0.13 -0.087 -0.0939134766649187 -0.092000695723974 0.1408 0.5422 3071464 PK04_108046 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C03 compound treatment -1.857 -1.87 -1.6 2.613 2.48 0.78 -0.2 -0.206913476664919 -0.202699170383815 -0.589 -0.329 3187879 PK04_108047 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C04 compound treatment -1.226 -1.24 -1.06 -0.919 -1.05 -0.58 -0.765 -0.771913476664919 -0.756191543683019 -1.3827 -0.9707 3071517 PK04_108048 CC(=C)C1C(=C)CN([C@H](CO)c2ccccc2)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C05 compound treatment 0.179 0.167 0.14 -0.062 -0.193 -0.11 0.393 0.386086523335081 0.378222913450571 0.2394 0.5724 3071518 PK04_108049 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C06 compound treatment -0.2 -0.212 -0.18 0.571 0.44 0.24 -0.12 -0.126913476664919 -0.124328568854724 -0.0359 -0.1096 3187880 PK04_108050 CC(C)(C)OC(=O)N(CC#C)[C@H](CO)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C07 compound treatment -0.464 -0.476 -0.41 -0.429 -0.56 -0.31 -0.545 -0.551913476664919 -0.540672389478019 -0.7257 -0.9753 3187881 PK04_108051 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C08 compound treatment -0.231 -0.243 -0.21 0.467 0.336 0.19 0.577 0.570086523335081 0.55847529696748 0.3098 0.4964 3071519 PK04_108052 CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C09 compound treatment -0.656 -0.668 -0.57 -0.514 -0.645 -0.36 0.5 0.493086523335081 0.48304359299573 -0.2566 -0.3097 3187882 PK04_108053 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C10 compound treatment 0.107 0.0951 0.08 0.176 0.0452 0.02 -0.522 -0.528913476664919 -0.518140841538406 -0.2378 -0.4528 3071520 PK04_108054 OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C11 mock treatment 0.194 0.182 0.16 0.048 -0.0828 -0.05 0.077 0.0700865233350813 0.0686590374106623 0.1031 0.5852 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C12 mock treatment 1.0 0.988 0.84 0.128 -0.00281 0.0 -0.028 -0.0349134766649187 -0.0342023770962695 0.4672 0.5525 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C13 compound treatment -1.032 -1.04 -0.89 0.75 0.619 0.34 -0.607 -0.613913476664919 -0.601409605663065 -0.665 -0.5888 3187883 PK04_108055 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C14 compound treatment 0.455 0.443 0.38 1.652 1.52 0.64 0.619 0.612086523335081 0.599619862770253 0.9356 0.978 3071521 PK04_108056 CC(C)(C)[Si](C)(C)OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C15 mock treatment 0.267 0.255 0.22 9.7 9.57 1.07 -0.273 -0.279913476664919 -0.27421234427911 0.5871 0.5202 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C16 mock treatment -0.156 -0.168 -0.14 0.645 0.514 0.28 0.0 -0.00691347666491874 -0.00677266656108768 0.0773 0.2427 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C17 compound treatment -0.097 -0.109 -0.09 0.531 0.4 0.22 -0.615 -0.621913476664919 -0.609246665815974 -0.2778 -0.4243 3188001 PK04_108057 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C18 compound treatment -0.038 -0.0499 -0.04 1.031 0.9 0.49 -0.276 -0.282913476664919 -0.277151241836451 0.0984 0.1742 3071522 PK04_108058 O=C1OC[C@H](N2CC(=CC21)/C=C/c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C19 compound treatment 0.276 0.264 0.23 -0.029 -0.16 -0.09 -0.613 -0.619913476664919 -0.607287400777746 -0.2712 -0.4147 3188002 PK04_108059 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C20 compound treatment 0.185 0.173 0.15 0.286 0.155 0.09 0.0 -0.00691347666491874 -0.00677266656108768 0.1311 0.7655 3071523 PK04_108060 OCC(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C21 compound treatment 0.125 0.113 0.1 0.927 0.796 0.44 0.059 0.0520865233350813 0.0510256520666168 0.3393 0.7485 3188003 PK04_108061 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C22 compound treatment -0.966 -0.978 -0.84 -0.39 -0.521 -0.29 0.103 0.0960865233350812 0.0941294829076168 -0.5946 -0.6686 3071524 PK04_108062 OCC1C=C(CN1Cc2ccccc2Br)/C=C/c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C23 compound treatment 0.071 0.0591 0.05 -0.694 -0.825 -0.46 0.31 0.303086523335081 0.296913414364139 -0.0626 -0.1145 3188004 PK04_108063 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 C24 compound treatment 0.386 0.374 0.32 -0.405 -0.536 -0.3 0.139 0.132086523335081 0.129396253595708 0.0884 0.1945 3071525 PK04_108064 CCOC(=O)C1OC[C@H](N1CC#C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D01 compound treatment -1.036 -1.05 -0.9 -0.793 -0.924 -0.51 -0.483 -0.489913476664919 -0.479935173292974 -1.0892 -0.9575 3188005 PK04_108065 CC(C)C[C@@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D02 compound treatment -0.844 -0.856 -0.73 -0.935 -1.07 -0.59 -0.4 -0.406913476664919 -0.398625674206542 -0.9927 -0.9728 3414062 PK04_108066 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)c3ccccc3)C(=O)N(C)c4ccccc42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D03 compound treatment -0.786 -0.798 -0.68 -0.289 -0.42 -0.23 -1.097 -1.10391347666492 -1.08142954002875 -1.1522 -0.8866 3188006 PK04_108067 CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D04 compound treatment -0.261 -0.273 -0.23 0.357 0.226 0.12 0.545 0.538086523335081 0.527127056355844 0.2418 0.4099 3071527 PK04_108068 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D05 compound treatment -0.763 -0.775 -0.66 -0.619 -0.75 -0.41 -0.276 -0.282913476664919 -0.277151241836451 -0.7818 -0.9429 3188007 PK04_108069 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/CC\C=C\CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D06 compound treatment 0.478 0.466 0.4 -0.346 -0.477 -0.26 -0.35 -0.356913476664919 -0.34964404825086 -0.1239 -0.2092 3071528 PK04_108070 CCOC(=O)[C@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@@H]2O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D07 compound treatment 0.419 0.407 0.35 -0.326 -0.457 -0.25 -0.875 -0.881913476664919 -0.863951120785519 -0.4436 -0.4596 3188008 PK04_108071 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/CC\C=C\CNC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D08 compound treatment -0.667 -0.679 -0.58 -0.433 -0.564 -0.31 -0.045 -0.0519134766649187 -0.0508561299212013 -0.5444 -0.8239 3071529 PK04_108072 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D09 compound treatment -0.846 -0.858 -0.73 -0.577 -0.708 -0.39 -1.138 -1.14491347666492 -1.12159447331241 -1.2969 -0.929 3188009 PK04_108073 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)CNC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D10 compound treatment 0.567 0.555 0.47 -0.371 -0.502 -0.28 0.286 0.279086523335081 0.273402233905412 0.2718 0.4427 3071530 PK04_108074 CCOC(=O)[C@H]1C[C@H]2O[C@]32C[C@H]1C(=O)N4CCCC4[C@@H]3O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D11 mock treatment 0.222 0.21 0.18 0.371 0.24 0.13 0.111 0.104086523335081 0.101966543060526 0.2392 0.9743 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D12 mock treatment -0.765 -0.777 -0.66 0.268 0.137 0.08 0.5 0.493086523335081 0.48304359299573 -0.0609 -0.0738 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D13 compound treatment -0.448 -0.46 -0.39 -0.355 -0.486 -0.27 -0.483 -0.489913476664919 -0.479935173292974 -0.6591 -0.975 3188010 PK04_108075 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D14 compound treatment -0.909 -0.921 -0.79 -0.914 -1.04 -0.58 0.192 0.185086523335081 0.18131677710873 -0.6833 -0.688 3071531 PK04_108076 CCOC(=O)[C@@H]1[C@@H]2CN(CCC2=C[C@@H]3[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]4CCCN4C(=O)[C@@H]13)S(=O)(=O)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D15 mock treatment 0.176 0.164 0.14 -0.5 -0.631 -0.35 -0.919 -0.925913476664919 -0.907054951626519 -0.6439 -0.6559 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D16 mock treatment -0.7 -0.712 -0.61 0.029 -0.102 -0.06 0.276 0.269086523335081 0.263605908714276 -0.2317 -0.3481 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D17 compound treatment -0.5 -0.512 -0.44 -1.343 -1.47 -0.81 0.0 -0.00691347666491874 -0.00677266656108768 -0.7269 -0.7861 3071578 PK04_108077 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D18 compound treatment -0.414 -0.426 -0.36 -0.111 -0.242 -0.13 -0.429 -0.435913476664919 -0.427035017260838 -0.5339 -0.9255 3071579 PK04_108078 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D19 compound treatment -0.3 -0.312 -0.27 -0.179 -0.31 -0.17 0.0 -0.00691347666491874 -0.00677266656108768 -0.2567 -0.8099 3071580 PK04_108079 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc6ccccc6)NC2=O)[C@@H]7O[C@]7(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D20 compound treatment -0.435 -0.447 -0.38 -0.387 -0.518 -0.29 0.045 0.0380865233350813 0.0373107967990259 -0.3643 -0.7608 3188011 PK04_108080 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D21 compound treatment 0.0 -0.0119 -0.01 -0.5 -0.631 -0.35 -1.226 -1.23291347666492 -1.20780213499441 -0.9045 -0.7194 3188012 PK04_108081 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D22 compound treatment 0.233 0.221 0.19 -0.312 -0.443 -0.24 -0.517 -0.523913476664919 -0.513242678942837 -0.3284 -0.5481 3071581 PK04_108082 O=C1C2CC=C(CC2C(=O)c3ccccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D23 compound treatment -0.857 -0.869 -0.74 0.8 0.669 0.37 0.595 0.588086523335081 0.576108682311526 0.1172 0.116 3188013 PK04_108083 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 D24 compound treatment -0.921 -0.933 -0.8 0.282 0.151 0.08 -0.5 -0.506913476664919 -0.496588926117906 -0.699 -0.741 3071582 PK04_108084 O=C1c2ccccc2C(=O)c3cc(ccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E01 mock treatment -0.636 -0.648 -0.55 -0.964 -1.09 -0.61 0.0 -0.00691347666491874 -0.00677266656108768 -0.6731 -0.8204 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E02 mock treatment 0.429 0.417 0.36 -0.562 -0.693 -0.38 0.182 0.175086523335081 0.171520451917594 0.0839 0.1524 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E03 compound treatment -0.455 -0.467 -0.4 0.457 0.326 0.18 -0.667 -0.673913476664919 -0.660187556809883 -0.5076 -0.6406 3188014 PK04_108085 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E04 compound treatment -0.345 -0.357 -0.31 0.452 0.321 0.18 -0.208 -0.214913476664919 -0.210536230536724 -0.1953 -0.475 3071583 PK04_108086 C/C=C/CN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E05 compound treatment 0.0 -0.0119 -0.01 0.462 0.331 0.18 -0.435 -0.441913476664919 -0.432912812375519 -0.1501 -0.3193 3188015 PK04_108087 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E06 compound treatment 0.5 0.488 0.42 0.2 0.0692 0.04 0.043 0.0360865233350813 0.0353515317607987 0.2835 0.6739 3071584 PK04_108088 OCC(NCC#C)/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E07 compound treatment 0.097 0.0851 0.07 -0.075 -0.206 -0.11 -0.52 -0.526913476664919 -0.516181576500178 -0.3217 -0.6029 3188129 PK04_108089 CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E08 compound treatment -0.357 -0.369 -0.32 0.143 0.0122 0.01 -0.52 -0.526913476664919 -0.516181576500178 -0.4762 -0.7872 3071585 PK04_108090 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E09 mock treatment -0.429 -0.441 -0.38 0.697 0.566 0.31 -0.037 -0.0439134766649187 -0.0430190697682922 -0.0618 -0.1257 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E10 mock treatment 0.515 0.503 0.43 0.205 0.0742 0.04 0.037 0.0300865233350813 0.0294737366461168 0.2891 0.6673 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E11 compound treatment 0.213 0.201 0.17 0.167 0.0362 0.02 -0.062 -0.0689134766649187 -0.0675098827461331 0.0719 0.3867 3071586 PK04_108091 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E12 compound treatment -0.62 -0.632 -0.54 0.205 0.0742 0.04 -0.447 -0.453913476664919 -0.444668402604883 -0.545 -0.7775 3188130 PK04_108092 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E13 compound treatment 0.5 0.488 0.42 0.0 -0.131 -0.07 0.364 0.357086523335081 0.349813570396276 0.4012 0.7303 3188131 PK04_108093 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E14 compound treatment -0.788 -0.8 -0.68 -0.034 -0.165 -0.09 -0.45 -0.456913476664919 -0.447607300162224 -0.7059 -0.8583 3071587 PK04_108094 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E15 compound treatment -0.367 -0.379 -0.32 -0.194 -0.325 -0.18 -0.083 -0.0899134766649188 -0.0880821656475195 -0.3415 -0.8971 3188132 PK04_108095 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E16 compound treatment -0.69 -0.702 -0.6 -0.042 -0.173 -0.1 -0.407 -0.413913476664919 -0.405483101840338 -0.6357 -0.8702 3071588 PK04_108096 BrC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E17 mock treatment -0.346 -0.358 -0.31 0.429 0.298 0.16 0.148 0.141086523335081 0.13821294626773 -0.0017 -0.0046 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E18 mock treatment -0.125 -0.137 -0.12 -1.111 -1.24 -0.69 0.208 0.201086523335081 0.196990897414549 -0.3501 -0.4838 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E19 compound treatment 0.387 0.375 0.32 0.2 0.0692 0.04 0.741 0.734086523335081 0.719135030102117 0.6225 0.7896 3188133 PK04_108097 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E20 compound treatment -0.12 -0.132 -0.11 -0.562 -0.693 -0.38 0.138 0.131086523335081 0.128416621076594 -0.212 -0.5057 3071589 PK04_108098 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E21 compound treatment 0.2 0.188 0.16 0.5 0.369 0.2 -0.08 -0.0869134766649187 -0.0851432680901786 0.1615 0.5907 3188134 PK04_108099 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E22 compound treatment 0.097 0.0851 0.07 -0.061 -0.192 -0.11 -0.387 -0.393913476664919 -0.385890451458065 -0.242 -0.5949 3071590 PK04_108100 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E23 compound treatment 0.525 0.513 0.44 0.35 0.219 0.12 -0.125 -0.131913476664919 -0.129226731450292 0.2486 0.5255 3188135 PK04_108101 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 E24 compound treatment -0.316 -0.328 -0.28 -0.605 -0.736 -0.41 0.107 0.100086523335081 0.0980480129840714 -0.34 -0.6753 3071591 PK04_108102 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F01 mock treatment 0.444 0.432 0.37 0.581 0.45 0.25 -0.85 -0.856913476664919 -0.839460307807678 -0.1277 -0.1344 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F02 mock treatment -0.094 -0.106 -0.09 0.545 0.414 0.23 0.174 0.167086523335081 0.163683391764685 0.1744 0.5899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F03 compound treatment -0.41 -0.422 -0.36 -0.387 -0.518 -0.29 -0.52 -0.526913476664919 -0.516181576500178 -0.6715 -0.9708 3188136 PK04_108103 CC(C)C[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F04 compound treatment 0.077 0.0651 0.06 -0.815 -0.946 -0.52 -0.5 -0.506913476664919 -0.496588926117906 -0.5563 -0.7693 3071592 PK04_108104 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F05 compound treatment -0.767 -0.779 -0.67 -0.553 -0.684 -0.38 -0.63 -0.636913476664919 -0.623941153602678 -0.9629 -0.9749 3188137 PK04_108105 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](C)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F06 compound treatment -0.538 -0.55 -0.47 0.138 0.00719 0.0 -0.348 -0.354913476664919 -0.347684783212633 -0.4699 -0.8036 3071592 PK04_108106 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F07 compound treatment -0.905 -0.917 -0.78 -0.618 -0.749 -0.41 -0.44 -0.446913476664919 -0.437810974971088 -0.9443 -0.9551 3071593 PK04_108107 CC(C)[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F08 compound treatment -0.154 -0.166 -0.14 0.355 0.224 0.12 0.72 0.713086523335081 0.69856274720073 0.393 0.5431 3188138 PK04_108108 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F09 mock treatment -0.833 -0.845 -0.72 0.0 -0.131 -0.07 -0.643 -0.649913476664919 -0.636676376351156 -0.8264 -0.8558 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F10 mock treatment -0.344 -0.356 -0.3 0.0 -0.131 -0.07 0.333 0.326086523335081 0.319444962303753 -0.033 -0.0738 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F11 compound treatment -0.469 -0.481 -0.41 -0.659 -0.79 -0.44 -0.444 -0.450913476664919 -0.441729505047542 -0.7444 -0.9995 3188139 PK04_108109 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F12 compound treatment -0.676 -0.688 -0.59 -0.581 -0.712 -0.39 -0.478 -0.484913476664919 -0.475037010697406 -0.841 -0.9867 3071594 PK04_108110 O=S1(=O)N2CCC[C@H]2[C@H](Oc3ccccc31)C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F13 compound treatment -0.231 -0.243 -0.21 -0.812 -0.943 -0.52 -0.455 -0.461913476664919 -0.452505462757792 -0.682 -0.9463 3188140 PK04_108111 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](C)NC(=O)[C@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F14 compound treatment -0.033 -0.0449 -0.04 0.368 0.237 0.13 -0.522 -0.528913476664919 -0.518140841538406 -0.2456 -0.4584 3414064 PK04_108112 O=S1(=O)N2CCC[C@@H]2[C@@H](Oc3ccccc31)C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F15 compound treatment -0.2 -0.212 -0.18 -0.5 -0.631 -0.35 -0.462 -0.468913476664919 -0.459362890391588 -0.5711 -0.9448 3071596 PK04_108113 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@H](C)NC(=O)[C@@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F16 compound treatment -0.296 -0.308 -0.26 -1.04 -1.17 -0.65 -0.286 -0.292913476664919 -0.286947567027588 -0.6912 -0.9153 3188141 PK04_108114 C=CC(=C)[C@H]1Oc2ccccc2S(=O)(=O)N3CCC[C@@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F17 mock treatment -0.099 -0.111 -0.09 -0.8 -0.931 -0.51 -0.233 -0.239913476664919 -0.235027043514565 -0.4874 -0.85 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F18 mock treatment -0.321 -0.333 -0.28 0.343 0.212 0.12 0.4 0.393086523335081 0.385080341084367 0.1257 0.255 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F19 compound treatment -0.296 -0.308 -0.26 -0.892 -1.02 -0.57 0.111 0.104086523335081 0.101966543060526 -0.4195 -0.6639 3188142 PK04_108115 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC2=O)[C@@H]6O[C@]6(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F20 compound treatment 0.357 0.345 0.3 0.0 -0.131 -0.07 0.68 0.673086523335081 0.659377446436185 0.5093 0.7016 3071597 PK04_108116 Cc1ccc(cc1)S(=O)(=O)NC/C=C\C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F21 compound treatment -0.593 -0.605 -0.52 0.031 -0.0998 -0.06 -0.556 -0.562913476664919 -0.551448347188269 -0.6488 -0.8559 3188143 PK04_108117 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC(=O)[C@H](Cc5ccccc5)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F22 compound treatment 0.063 0.0511 0.04 -0.839 -0.97 -0.54 -0.391 -0.397913476664919 -0.389808981534519 -0.5092 -0.7668 3071598 PK04_108118 Cc1ccc(cc1)S(=O)(=O)NC/C=C/C(=C)[C@H](O)[C@H]2CCCN2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F23 compound treatment -0.367 -0.379 -0.32 -0.919 -1.05 -0.58 -0.542 -0.548913476664919 -0.537733491920678 -0.8325 -0.9739 3188144 PK04_108119 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC4=O)[C@@H]5O[C@@]51C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 F24 compound treatment 0.067 0.0551 0.05 0.892 0.761 0.42 0.0 -0.00691347666491874 -0.00677266656108768 0.2662 0.6287 3188260 PK04_108120 CC(=O)O[C@@H]([C@@H]1CCCN1S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=C)C3=CCN(C3)S(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G01 compound treatment 0.161 0.149 0.13 -0.175 -0.306 -0.17 -0.645 -0.651913476664919 -0.638635641389383 -0.3927 -0.5836 3071599 PK04_108121 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G02 compound treatment -0.321 -0.333 -0.28 -0.107 -0.238 -0.13 0.083 0.0760865233350813 0.0745368325253441 -0.1972 -0.6119 3188261 PK04_108122 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3cccc(C)c3)C(=O)[C@@]42CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G03 mock treatment 0.161 0.149 0.13 0.343 0.212 0.12 0.531 0.524086523335081 0.513412201088253 0.4377 0.8079 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G04 mock treatment -0.062 -0.0739 -0.06 -0.5 -0.631 -0.35 0.069 0.0620865233350813 0.0608219772577532 -0.2026 -0.5637 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G05 compound treatment 0.448 0.436 0.37 0.297 0.166 0.09 0.308 0.301086523335081 0.294954149325912 0.4386 0.9058 3188262 PK04_108123 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G06 compound treatment 0.179 0.167 0.14 -0.286 -0.417 -0.23 -0.179 -0.185913476664919 -0.182126887482429 -0.1556 -0.4766 3071600 PK04_108124 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(OC)C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G07 compound treatment -0.5 -0.512 -0.44 -0.545 -0.676 -0.37 -0.437 -0.443913476664919 -0.434872077413747 -0.7194 -0.9975 3189036 PK04_108125 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G08 compound treatment 0.444 0.432 0.37 0.429 0.298 0.16 0.296 0.289086523335081 0.283198559096549 0.472 0.9557 3071601 PK04_108126 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G09 compound treatment 0.267 0.255 0.22 0.359 0.228 0.13 0.032 0.0250865233350813 0.0245755740505487 0.2129 0.8411 3188263 PK04_108127 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G10 compound treatment -0.467 -0.479 -0.41 -0.054 -0.185 -0.1 -0.036 -0.0429134766649187 -0.0420394372491786 -0.3196 -0.7537 3071602 PK04_108128 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G11 compound treatment 0.821 0.809 0.69 -0.194 -0.325 -0.18 0.778 0.771086523335081 0.755381433309321 0.7319 0.7038 3188264 PK04_108129 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G12 compound treatment -0.879 -0.891 -0.76 -0.244 -0.375 -0.21 -0.222 -0.228913476664919 -0.224251085804315 -0.6889 -0.8394 3071603 PK04_108130 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G13 compound treatment 0.0 -0.0119 -0.01 -0.839 -0.97 -0.54 -0.333 -0.339913476664919 -0.332990295425929 -0.5075 -0.8043 3188265 PK04_108131 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G14 compound treatment -0.179 -0.191 -0.16 0.216 0.0852 0.05 -0.5 -0.506913476664919 -0.496588926117906 -0.3538 -0.674 3071604 PK04_108132 CCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G15 compound treatment 0.533 0.521 0.45 -0.258 -0.389 -0.21 0.471 0.464086523335081 0.454634249941435 0.3957 0.5889 3188266 PK04_108133 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)Cc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G16 compound treatment -1.1 -1.11 -0.95 -0.125 -0.256 -0.14 -0.242 -0.248913476664919 -0.243843736186588 -0.7713 -0.7778 3071651 PK04_108134 IC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G17 compound treatment -0.259 -0.271 -0.23 0.526 0.395 0.22 -0.875 -0.881913476664919 -0.863951120785519 -0.5064 -0.55 3188267 PK04_108135 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)Cc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G18 compound treatment -0.407 -0.419 -0.36 -0.645 -0.776 -0.43 0.385 0.378086523335081 0.370385853297662 -0.2405 -0.3588 3071652 PK04_108136 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G19 mock treatment 0.125 0.113 0.1 2.839 2.71 0.8 -0.091 -0.0979134766649187 -0.0959192258004286 0.4647 0.5698 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G20 mock treatment -0.174 -0.186 -0.16 0.219 0.0882 0.05 0.852 0.845086523335081 0.82787423972373 0.4144 0.4907 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G21 compound treatment -0.3 -0.312 -0.27 0.22 0.0892 0.05 -0.31 -0.316913476664919 -0.310458747486315 -0.3048 -0.7393 3189164 PK04_108137 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G22 compound treatment -0.767 -0.779 -0.67 -1.152 -1.28 -0.71 -0.367 -0.373913476664919 -0.366297801075792 -1.0053 -0.9672 3071653 PK04_108138 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G23 compound treatment 0.583 0.571 0.49 -0.972 -1.1 -0.61 0.667 0.660086523335081 0.646642223687708 0.3034 0.2993 3189167 PK04_108139 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)Cc4ccc(OC)cc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 G24 compound treatment -1.0 -1.01 -0.87 -0.375 -0.506 -0.28 -0.462 -0.468913476664919 -0.459362890391588 -0.9261 -0.9091 3188268 PK04_108140 CCCCO[C@H]1C[C@H]2C(=C[C@]1(CO)C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H01 compound treatment -1.034 -1.05 -0.89 -0.486 -0.617 -0.34 -0.586 -0.592913476664919 -0.580837322761678 -1.0485 -0.9365 3188269 PK04_108141 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H](C)NC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H02 compound treatment -1.353 -1.36 -1.17 -0.3 -0.431 -0.24 -1.194 -1.20091347666492 -1.17645389438277 -1.4905 -0.8903 3071654 PK04_108142 [O-][N+](=O)c1ccccc1S(=O)(=O)N2CCC[C@@H]2[C@H]3OCC=C3C(=C)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H03 mock treatment 0.094 0.0821 0.07 -0.515 -0.646 -0.36 0.519 0.512086523335081 0.501656610858889 0.1241 0.2003 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H04 mock treatment -0.167 -0.179 -0.15 0.618 0.487 0.27 -0.091 -0.0979134766649187 -0.0959192258004286 0.0118 0.0363 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H05 compound treatment -0.6 -0.612 -0.52 -1.486 -1.62 -0.89 -0.448 -0.454913476664919 -0.445648035123997 -1.0752 -0.9539 3188270 PK04_108143 CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H06 compound treatment -0.645 -0.657 -0.56 -0.605 -0.736 -0.41 -0.444 -0.450913476664919 -0.441729505047542 -0.8141 -0.9902 3071655 PK04_108144 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H07 compound treatment -0.407 -0.419 -0.36 0.194 0.0632 0.03 0.074 0.0670865233350813 0.0657201398533214 -0.1487 -0.4064 3188271 PK04_108145 CC(C)C[C@H]1NC(=O)CNC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H08 compound treatment -0.889 -0.901 -0.77 -0.344 -0.475 -0.26 -0.5 -0.506913476664919 -0.496588926117906 -0.8829 -0.9262 3071656 PK04_108146 CN1C(=C)C2CC3C4C(C5CO[C@H]([C@H]6CCCN6S(=O)(=O)c7ccccc7[N+](=O)[O-])C5=C3CC2C1=O)C(=O)N(C)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H09 compound treatment 0.0 -0.0119 -0.01 -0.142 -0.273 -0.15 -0.643 -0.649913476664919 -0.636676376351156 -0.4605 -0.7037 3188272 PK04_108147 CC(C)C[C@H]1NC(=O)C(NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C)[C@@H](C)OCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H10 compound treatment -0.259 -0.271 -0.23 -0.275 -0.406 -0.22 -0.714 -0.720913476664919 -0.706230285208224 -0.6709 -0.8642 3071529 PK04_108148 CCOC(=O)[C@@H]1CC2O[C@@]32C[C@@H]1C(=O)N4CCC[C@@H]4[C@H]3O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H11 compound treatment -0.455 -0.467 -0.4 -0.326 -0.457 -0.25 0.917 0.910086523335081 0.891550353466117 0.1385 0.1373 3188273 PK04_108149 CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC1=O)[C@@H]6O[C@]6(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H12 compound treatment -0.531 -0.543 -0.46 -0.455 -0.586 -0.32 -0.4 -0.406913476664919 -0.398625674206542 -0.6851 -0.9896 3071527 PK04_108150 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H13 compound treatment -0.655 -0.667 -0.57 -0.382 -0.513 -0.28 -0.857 -0.863913476664919 -0.846317735441474 -0.9815 -0.9267 3071658 PK04_108151 CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H14 compound treatment -1.441 -1.45 -1.24 -1.067 -1.2 -0.66 -1.538 -1.54491347666492 -1.51344748095786 -1.9732 -0.9547 3188274 PK04_108152 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H15 compound treatment -1.163 -1.17 -1.0 -0.684 -0.815 -0.45 -0.613 -0.619913476664919 -0.607287400777746 -1.1906 -0.947 3188275 PK04_108153 CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H16 compound treatment -1.129 -1.14 -0.98 -0.324 -0.455 -0.25 -0.161 -0.167913476664919 -0.164493502138383 -0.8033 -0.787 3071661 PK04_108154 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H17 compound treatment -0.526 -0.538 -0.46 -1.105 -1.24 -0.68 -0.469 -0.475913476664919 -0.466220318025383 -0.929 -0.9818 3188391 PK04_108155 CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC1=O)[C@@H]5O[C@]5(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H18 compound treatment -1.556 -1.57 -1.34 -0.286 -0.417 -0.23 -0.5 -0.506913476664919 -0.496588926117906 -1.1937 -0.8243 3071664 PK04_108156 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H19 mock treatment -0.308 -0.32 -0.27 -0.364 -0.495 -0.27 0.267 0.260086523335081 0.254789216042253 -0.1687 -0.3642 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H20 mock treatment 0.097 0.0851 0.07 0.242 0.111 0.06 -0.778 -0.784913476664919 -0.768926766431496 -0.3664 -0.4729 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H21 compound treatment -0.786 -0.798 -0.68 -0.788 -0.919 -0.51 -0.906 -0.912913476664919 -0.894319728878042 -1.2034 -0.9751 3188392 PK04_108157 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)CNC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H22 compound treatment -0.848 -0.86 -0.74 -0.391 -0.522 -0.29 -0.814 -0.820913476664919 -0.804193537119587 -1.0553 -0.9362 3071666 PK04_108158 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H23 compound treatment -0.824 -0.836 -0.71 -0.289 -0.42 -0.23 -0.744 -0.750913476664919 -0.735619260781633 -0.9713 -0.9237 3188393 PK04_108159 C[C@@H](OCc1ccccc1)C2NC(=O)[C@@]3(C4[C@H](Cc5ccccc5)NC3=O)C(/C=C/C\C=C/CNC(=O)[C@@H]6CCCN6C2=O)[C@@H]7O[C@]7(C)[C@H]4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 H24 compound treatment 0.316 0.304 0.26 0.278 0.147 0.08 0.487 0.480086523335081 0.470308370247253 0.4686 0.8622 3071711 PK04_108160 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I01 compound treatment 0.6 0.588 0.5 0.074 -0.0568 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 0.2683 0.5324 3188394 PK04_108161 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I02 compound treatment 0.387 0.375 0.32 0.0 -0.131 -0.07 0.095 0.0880865233350813 0.0862924227547077 0.1933 0.5686 3071714 PK04_108162 OC[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I03 compound treatment 0.483 0.471 0.4 -0.263 -0.394 -0.22 -0.5 -0.506913476664919 -0.496588926117906 -0.1798 -0.2661 3188395 PK04_108163 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I04 compound treatment -0.047 -0.0589 -0.05 0.034 -0.0968 -0.05 -0.5 -0.506913476664919 -0.496588926117906 -0.3467 -0.6906 3071715 PK04_108164 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I05 mock treatment -0.32 -0.332 -0.28 0.107 -0.0238 -0.01 -0.636 -0.642913476664919 -0.62981894871736 -0.5351 -0.7744 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I06 mock treatment -0.04 -0.0519 -0.04 0.172 0.0412 0.02 0.44 0.433086523335081 0.424265641848912 0.2325 0.5442 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I07 compound treatment -0.135 -0.147 -0.13 0.633 0.502 0.28 -0.52 -0.526913476664919 -0.516181576500178 -0.2103 -0.3509 3188396 PK04_108165 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc(cc4)c5ccccc5)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I08 compound treatment 0.097 0.0851 0.07 0.545 0.414 0.23 -1.583 -1.58991347666492 -1.55753094431797 -0.7251 -0.4601 3071717 PK04_108166 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I09 compound treatment 0.156 0.144 0.12 -0.459 -0.59 -0.33 0.655 0.648086523335081 0.634886633458344 0.2495 0.3445 3188397 PK04_108167 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I10 compound treatment 0.364 0.352 0.3 -0.353 -0.484 -0.27 0.222 0.215086523335081 0.21070575268214 0.1411 0.3105 3071720 PK04_108168 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I11 compound treatment -0.048 -0.0599 -0.05 0.419 0.288 0.16 -0.848 -0.854913476664919 -0.837501042769451 -0.4211 -0.4931 3188398 PK04_108169 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)CC(C)C)c4cc(OCCCO)ccc4N1C(=O)c5ccc6ccccc6n5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I12 compound treatment -0.846 -0.858 -0.73 -0.644 -0.775 -0.43 -0.967 -0.973913476664919 -0.954077312543974 -1.2216 -0.9563 3071724 PK04_108170 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@]4(CO4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I13 compound treatment 0.24 0.228 0.2 -0.577 -0.708 -0.39 0.15 0.143086523335081 0.140172211305958 -0.0323 -0.0703 3071725 PK04_108171 COC(=O)[C@H](Cc1ccc(O)cc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I14 compound treatment -0.667 -0.679 -0.58 -0.548 -0.679 -0.38 -0.238 -0.244913476664919 -0.239925206110133 -0.6903 -0.9435 3071727 PK04_108172 C[C@]12COC[C@@]2(C=C(Br)[C@@H]3C1)C(=O)[C@@]43CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I15 compound treatment -0.25 -0.262 -0.22 0.429 0.298 0.16 -0.304 -0.310913476664919 -0.304580952371633 -0.21 -0.5092 3188399 PK04_108173 COC(=O)[C@H](Cc1ccc(O)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I16 compound treatment -0.357 -0.369 -0.32 -0.111 -0.242 -0.13 -0.636 -0.642913476664919 -0.62981894871736 -0.6229 -0.8688 3071766 PK04_108174 CCCCC[C@H]1OC[C@@]2(C=C(Br)[C@@H]3CC12)C(=O)[C@@]43CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I17 compound treatment -0.071 -0.0829 -0.07 0.071 -0.0598 -0.03 -0.524 -0.530913476664919 -0.520100106576633 -0.3603 -0.685 3188400 PK04_108175 COC(=O)[C@H](Cc1ccc(OCC#C)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I18 compound treatment -0.148 -0.16 -0.14 -0.167 -0.298 -0.16 0.727 0.720086523335081 0.705420174834526 0.2333 0.3165 3071767 PK04_108176 CC1(C)OC[C@@]2(C=C(Br)[C@@H]3C[C@H]12)C(=O)[C@@]43CO4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I19 compound treatment -0.033 -0.0449 -0.04 0.533 0.402 0.22 -0.423 -0.429913476664919 -0.421157222146156 -0.137 -0.2867 3188401 PK04_108177 Oc1ccc(C[C@@H]2N(CC#C)[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I20 compound treatment 0.571 0.559 0.48 0.586 0.455 0.25 -0.12 -0.126913476664919 -0.124328568854724 0.3495 0.6304 3071770 PK04_108178 BrC1=C[C@]23COCC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I21 mock treatment 0.167 0.155 0.13 -0.5 -0.631 -0.35 0.278 0.271086523335081 0.265565173752503 0.0286 0.0625 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I22 mock treatment -0.324 -0.336 -0.29 0.5 0.369 0.2 0.129 0.122086523335081 0.119599928404571 0.021 0.0565 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I23 compound treatment 0.026 0.0141 0.01 0.196 0.0652 0.04 -0.593 -0.599913476664919 -0.587694750395474 -0.3115 -0.529 3188402 PK04_108179 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccc(OCC#C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 I24 compound treatment -0.676 -0.688 -0.59 -0.437 -0.568 -0.31 -1.042 -1.04891347666492 -1.0275497514775 -1.114 -0.9095 3071774 PK04_108180 C=CCC1=C[C@H]2[C@H]([C@H]3C=C[C@]2(CC=C)C(=O)[C@@]43CO4)[C@@]5(CO5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J01 compound treatment -1.0 -1.01 -0.87 0.774 0.643 0.36 -0.261 -0.267913476664919 -0.262456754049747 -0.4459 -0.4589 3188403 PK04_108181 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](Cc6ccccc6)NC4=O)[C@@H]7O[C@@]71C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J02 compound treatment -0.926 -0.938 -0.8 -0.176 -0.307 -0.17 -0.81 -0.816913476664919 -0.800275007043133 -1.0229 -0.893 3071776 PK04_108182 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(Cc5ccccc5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J03 compound treatment -0.116 -0.128 -0.11 -0.242 -0.373 -0.21 -0.48 -0.486913476664919 -0.476996275735633 -0.4575 -0.8616 3188404 PK04_108183 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](C)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J04 compound treatment -0.714 -0.726 -0.62 0.065 -0.0658 -0.04 -0.696 -0.702913476664919 -0.688596899864178 -0.7769 -0.8374 3188405 PK04_108184 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J05 mock treatment -0.643 -0.655 -0.56 0.412 0.281 0.16 0.12 0.113086523335081 0.110783235732549 -0.1696 -0.2867 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J06 mock treatment 0.321 0.309 0.26 0.129 -0.00181 0.0 0.583 0.576086523335081 0.564353092082162 0.4779 0.7668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J07 compound treatment -1.107 -1.12 -0.96 -0.306 -0.437 -0.24 -0.903 -0.909913476664919 -0.891380831320701 -1.2064 -0.9072 3070928 PK04_108185 C[C@H]1C2[C@H](Cc3ccccc3)NC(=O)[C@@]24C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC4=O)[C@@H]6O[C@@]61C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J08 compound treatment -0.64 -0.652 -0.56 -0.067 -0.198 -0.11 -0.259 -0.265913476664919 -0.260497489011519 -0.5353 -0.8567 3070929 PK04_108186 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)N(C)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J09 compound treatment -0.516 -0.528 -0.45 -0.639 -0.77 -0.43 0.034 0.0270865233350813 0.0265348390887759 -0.4909 -0.7907 3070930 PK04_108187 CC(C)C[C@@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J10 compound treatment -0.412 -0.424 -0.36 0.455 0.324 0.18 -0.043 -0.0499134766649187 -0.048896864882974 -0.1341 -0.3292 3188406 PK04_108188 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)COc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J11 compound treatment 0.163 0.151 0.13 -0.343 -0.474 -0.26 -0.458 -0.464913476664919 -0.455444360315133 -0.3395 -0.6276 3188407 PK04_108189 CC(C)C[C@H]1NC(=O)[C@@]2(C3[C@H](Cc4ccccc4)NC2=O)C(/C=C/C\C=C/CNC(=O)[C@@H]5CCCN5C1=O)[C@@H]6O[C@]6(C)[C@H]3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J12 compound treatment 0.545 0.533 0.46 0.568 0.437 0.24 0.25 0.243086523335081 0.238135463217321 0.5402 0.9506 3070931 PK04_108190 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J13 compound treatment -1.0 -1.01 -0.87 0.176 0.0452 0.02 -0.174 -0.180913476664919 -0.17722872488686 -0.5874 -0.6649 3070932 PK04_108191 OCC(NC(=O)OCC1c2ccccc2-c3ccccc13)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J14 compound treatment -0.167 -0.179 -0.15 -0.176 -0.307 -0.17 -0.043 -0.0499134766649187 -0.048896864882974 -0.2144 -0.9182 3070933 PK04_108192 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J15 compound treatment 0.692 0.68 0.58 0.297 0.166 0.09 0.36 0.353086523335081 0.345895040319821 0.5885 0.8618 3188522 PK04_108193 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J16 compound treatment -0.853 -0.865 -0.74 -0.111 -0.242 -0.13 -0.581 -0.587913476664919 -0.57593916016611 -0.8366 -0.8836 3188523 PK04_108194 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J17 compound treatment -0.645 -0.657 -0.56 0.351 0.22 0.12 0.0 -0.00691347666491874 -0.00677266656108768 -0.2579 -0.4488 3070934 PK04_108195 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J18 compound treatment -0.75 -0.762 -0.65 0.25 0.119 0.07 -0.44 -0.446913476664919 -0.437810974971088 -0.5909 -0.7501 3188524 PK04_108196 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J19 compound treatment -0.132 -0.144 -0.12 -0.548 -0.679 -0.38 -0.1 -0.106913476664919 -0.104735918472451 -0.3481 -0.8522 3070935 PK04_108197 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J20 compound treatment -0.241 -0.253 -0.22 -0.182 -0.313 -0.17 -0.621 -0.627913476664919 -0.615124460930656 -0.5798 -0.8595 3188525 PK04_108198 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J21 mock treatment 0.393 0.381 0.33 -1.086 -1.22 -0.67 -0.032 -0.0389134766649187 -0.038120907172724 -0.2221 -0.2968 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J22 mock treatment -0.508 -0.52 -0.44 0.333 0.202 0.11 -0.276 -0.282913476664919 -0.277151241836451 -0.3522 -0.6574 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J23 compound treatment 0.462 0.45 0.38 0.0 -0.131 -0.07 0.25 0.243086523335081 0.238135463217321 0.318 0.6937 3070936 PK04_108199 C/C(=N\O)/C(=O)NCCCCCNC(=O)OCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 J24 compound treatment -0.477 -0.489 -0.42 0.149 0.0182 0.01 0.2 0.193086523335081 0.18915383726164 -0.1263 -0.2753 3188526 PK04_108200 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@@H](CCc6ccccc6)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K01 compound treatment 0.238 0.226 0.19 -0.531 -0.662 -0.37 -0.483 -0.489913476664919 -0.479935173292974 -0.3766 -0.5944 3070937 PK04_108201 COC(=O)[C@H](Cc1ccc(O)cc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K02 compound treatment -0.429 -0.441 -0.38 -0.815 -0.946 -0.52 -0.692 -0.698913476664919 -0.684678369787724 -0.9147 -0.9728 3188527 PK04_108202 CC1=C[C@]2(CO)C(=O)[C@]3(CO3)[C@H]1[C@@H]4[C@@]5(CO5)C(=O)C(=C[C@@]42C)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K03 compound treatment -0.187 -0.199 -0.17 -0.531 -0.662 -0.37 0.0 -0.00691347666491874 -0.00677266656108768 -0.3132 -0.7765 3188528 PK04_108203 Oc1ccc(C[C@@H]2N3CC4=CCCC=C[C@@H]4[C@H]3[C@@H](Cc5ccccc5)OC2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K04 compound treatment -1.0 -1.01 -0.87 -0.441 -0.572 -0.32 -0.545 -0.551913476664919 -0.540672389478019 -0.9941 -0.9308 3070938 PK04_108204 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K05 compound treatment -0.103 -0.115 -0.1 0.758 0.627 0.35 0.036 0.0290865233350813 0.0284941041270032 0.1599 0.4423 3188529 PK04_108205 COC(=O)[C@H](Cc1ccccc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K06 compound treatment 0.0 -0.0119 -0.01 -1.0 -1.13 -0.62 -0.52 -0.526913476664919 -0.516181576500178 -0.6647 -0.82 3070939 PK04_108206 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K07 mock treatment -0.241 -0.253 -0.22 -0.471 -0.602 -0.33 -0.226 -0.232913476664919 -0.228169615880769 -0.4486 -0.9802 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K08 mock treatment 0.077 0.0651 0.06 -0.258 -0.389 -0.21 -0.64 -0.646913476664919 -0.633737478793815 -0.4578 -0.6818 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K09 compound treatment 0.167 0.155 0.13 -0.742 -0.873 -0.48 0.348 0.341086523335081 0.334139450090458 -0.009 -0.0149 3188530 PK04_108207 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K10 compound treatment -0.677 -0.689 -0.59 0.081 -0.0498 -0.03 -0.25 -0.256913476664919 -0.251680796339497 -0.5013 -0.7819 3188531 PK04_108208 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Oc4ccccc4)cc3)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K11 compound treatment -0.189 -0.201 -0.17 -0.389 -0.52 -0.29 -0.871 -0.877913476664919 -0.860032590709065 -0.7616 -0.8252 3070940 PK04_108209 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K12 compound treatment 0.091 0.0791 0.07 -1.114 -1.24 -0.69 0.132 0.125086523335081 0.122538825961912 -0.2874 -0.4093 3188532 PK04_108210 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)C(F)(F)F)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K13 compound treatment -0.857 -0.869 -0.74 -0.214 -0.345 -0.19 -0.63 -0.636913476664919 -0.623941153602678 -0.8992 -0.9094 3188533 PK04_108211 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K14 compound treatment -0.621 -0.633 -0.54 -0.29 -0.421 -0.23 -0.333 -0.339913476664919 -0.332990295425929 -0.639 -0.9443 3070941 PK04_108212 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K15 mock treatment 0.0 -0.0119 -0.01 0.282 0.151 0.08 0.4 0.393086523335081 0.385080341084367 0.2647 0.6715 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K16 mock treatment 0.161 0.149 0.13 0.256 0.125 0.07 0.275 0.268086523335081 0.262626276195162 0.2652 0.8839 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K17 compound treatment -0.75 -0.762 -0.65 0.333 0.202 0.11 -1.111 -1.11791347666492 -1.09514439529634 -0.9439 -0.7379 3188534 PK04_108213 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K18 compound treatment -0.034 -0.0459 -0.04 -0.094 -0.225 -0.12 -1.08 -1.08691347666492 -1.06477578720381 -0.7091 -0.6611 3070942 PK04_108214 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc4[nH]ccc34)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K19 compound treatment -0.29 -0.302 -0.26 -0.387 -0.518 -0.29 -0.26 -0.266913476664919 -0.261477121530633 -0.4652 -0.9989 3188535 PK04_108215 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K20 compound treatment -0.481 -0.493 -0.42 -0.341 -0.472 -0.26 -0.25 -0.256913476664919 -0.251680796339497 -0.5392 -0.97 3070943 PK04_108216 CC(C)Oc1ccc(cc1)C(=O)N2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K21 compound treatment -0.586 -0.598 -0.51 -0.229 -0.36 -0.2 -0.548 -0.554913476664919 -0.54361128703536 -0.7238 -0.9373 3188536 PK04_108217 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K22 compound treatment -0.75 -0.762 -0.65 -0.273 -0.404 -0.22 -0.061 -0.0679134766649187 -0.0665302502270195 -0.5434 -0.7854 3188537 PK04_108218 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K23 mock treatment 0.303 0.291 0.25 0.333 0.202 0.11 0.281 0.274086523335081 0.268504071309844 0.3633 0.9489 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 K24 mock treatment -0.5 -0.512 -0.44 -1.135 -1.27 -0.7 -0.639 -0.645913476664919 -0.632757846274701 -1.0219 -0.9827 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L01 compound treatment -0.742 -0.754 -0.64 0.35 0.219 0.12 -0.074 -0.0809134766649187 -0.0792654729754967 -0.348 -0.5267 3070944 PK04_108219 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L02 compound treatment 0.02 0.00813 0.01 -0.638 -0.769 -0.42 0.342 0.335086523335081 0.328261654975776 -0.0518 -0.0964 3188538 PK04_108220 CCCC[C@H]1OB(O)C[C@H]2C1=C(C)Cn3n2c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L03 compound treatment 0.676 0.664 0.57 0.108 -0.0228 -0.01 0.229 0.222086523335081 0.217563180315935 0.4462 0.7336 3188539 PK04_108221 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L04 compound treatment -1.649 -1.66 -1.42 -0.878 -1.01 -0.56 -1.206 -1.21291347666492 -1.18820948461213 -1.8278 -0.9452 3215882 PK04_108222 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L05 compound treatment 0.0 -0.0119 -0.01 -0.951 -1.08 -0.6 -0.074 -0.0809134766649187 -0.0792654729754967 -0.3968 -0.6578 3188540 PK04_108223 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L06 compound treatment -0.469 -0.481 -0.41 -0.114 -0.245 -0.14 -0.963 -0.969913476664919 -0.950158782467519 -0.8641 -0.8276 3215880 PK04_108224 CCCC[C@H]1OB(O)C[C@H]2C1=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L07 mock treatment -0.065 -0.0769 -0.07 0.133 0.00219 0.0 -0.407 -0.413913476664919 -0.405483101840338 -0.2714 -0.6606 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L08 mock treatment -0.375 -0.387 -0.33 -0.02 -0.151 -0.08 0.243 0.236086523335081 0.231278035583526 -0.1056 -0.2562 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L09 compound treatment -0.829 -0.841 -0.72 -0.649 -0.78 -0.43 -0.879 -0.885913476664919 -0.867869650861974 -1.165 -0.9655 3188541 PK04_108225 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L10 compound treatment -1.424 -1.44 -1.23 -0.761 -0.892 -0.49 -0.159 -0.165913476664919 -0.162534237100156 -1.0872 -0.8157 3188542 PK04_108226 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L11 compound treatment -1.175 -1.19 -1.01 0.628 0.497 0.27 -0.971 -0.977913476664919 -0.957995842620428 -0.9804 -0.6893 3070947 PK04_108227 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L12 compound treatment -0.784 -0.796 -0.68 -0.044 -0.175 -0.1 -0.119 -0.125913476664919 -0.12334893633561 -0.5199 -0.7445 3188543 PK04_108228 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2[C@H]4[C@@H](C1)C(=O)C=CC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L13 compound treatment -0.912 -0.924 -0.79 0.568 0.437 0.24 0.162 0.155086523335081 0.151927801535321 -0.2289 -0.2725 3188544 PK04_108229 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L14 compound treatment -0.646 -0.658 -0.56 -1.522 -1.65 -0.91 -1.231 -1.23791347666492 -1.21270029758997 -1.5523 -0.9588 3070948 PK04_108230 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@@H](CCc4ccccc4)O1)COc5ccccc5)C(=O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L15 mock treatment -0.031 -0.0429 -0.04 0.543 0.412 0.23 0.303 0.296086523335081 0.290055986730344 0.2778 0.7496 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L16 mock treatment -0.208 -0.22 -0.19 0.318 0.187 0.1 -0.25 -0.256913476664919 -0.251680796339497 -0.1941 -0.5869 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L17 compound treatment -0.5 -0.512 -0.44 -0.512 -0.643 -0.36 -1.088 -1.09491347666492 -1.07261284735672 -1.0771 -0.8889 3188657 PK04_108231 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5cccc(c5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L18 compound treatment -1.292 -1.3 -1.11 -1.742 -1.87 -1.03 -1.297 -1.30391347666492 -1.27735604385147 -1.9787 -0.9961 3070949 PK04_108232 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)C)C(=O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L19 compound treatment 0.0 -0.0119 -0.01 -0.737 -0.868 -0.48 0.147 0.140086523335081 0.137233313748617 -0.2035 -0.4079 3188658 PK04_108233 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L20 compound treatment -1.351 -1.36 -1.17 -0.716 -0.847 -0.47 -0.833 -0.839913476664919 -0.822806554982746 -1.4181 -0.9445 3070950 PK04_108234 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COC)C(=O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L21 compound treatment -1.056 -1.07 -0.91 0.174 0.0432 0.02 -0.611 -0.617913476664919 -0.605328135739519 -0.8629 -0.7875 3188659 PK04_108235 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4cccc(NC(=O)OCC5c6ccccc6-c7ccccc57)c4)c8ccc(I)cc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L22 compound treatment -0.45 -0.462 -0.39 -0.74 -0.871 -0.48 -0.435 -0.441913476664919 -0.432912812375519 -0.7558 -0.9967 3070951 PK04_108236 CCCC[C@H]1OB(O)C[C@@H]2[C@H]3[C@@H](CC(=C12)COc4ccccc4)C(=O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L23 mock treatment -0.641 -0.653 -0.56 0.625 0.494 0.27 -0.296 -0.302913476664919 -0.296743892218724 -0.336 -0.4878 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 L24 mock treatment 0.298 0.286 0.24 0.087 -0.0438 -0.02 -0.07 -0.0769134766649187 -0.0753469428990422 0.0838 0.3258 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M01 compound treatment -0.913 -0.925 -0.79 -0.179 -0.31 -0.17 0.15 0.143086523335081 0.140172211305958 -0.4745 -0.5778 3188660 PK04_108237 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M02 compound treatment -0.353 -0.365 -0.31 -0.794 -0.925 -0.51 -0.2 -0.206913476664919 -0.202699170383815 -0.5922 -0.9368 3070952 PK04_108238 CC(C)Cc1ccc(CN2CC[C@@H](N)C2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M03 compound treatment -0.148 -0.16 -0.14 -0.345 -0.476 -0.26 0.053 0.0460865233350813 0.045147856951935 -0.2047 -0.6827 3188661 PK04_108239 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M04 compound treatment -0.471 -0.483 -0.41 -0.077 -0.208 -0.11 -0.045 -0.0519134766649187 -0.0508561299212013 -0.3341 -0.774 3070953 PK04_108240 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M05 compound treatment -0.296 -0.308 -0.26 -0.4 -0.531 -0.29 -0.417 -0.423913476664919 -0.415279427031474 -0.5611 -0.98 3188662 PK04_108241 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@@H]2[C@@H](O)Cc3ccccc3)/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M06 compound treatment 0.269 0.257 0.22 -0.069 -0.2 -0.11 0.087 0.0800865233350813 0.0784553626017987 0.1085 0.4201 3070954 PK04_108242 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M07 compound treatment -0.655 -0.667 -0.57 0.107 -0.0238 -0.01 -0.538 -0.544913476664919 -0.533814961844224 -0.645 -0.8257 3188663 PK04_108243 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M08 compound treatment 0.036 0.0241 0.02 -0.393 -0.524 -0.29 -0.125 -0.131913476664919 -0.129226731450292 -0.2298 -0.7234 3188664 PK04_108244 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)Nc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M09 mock treatment -1.467 -1.48 -1.26 0.657 0.526 0.29 0.323 0.316086523335081 0.309648637112617 -0.3834 -0.2874 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M10 mock treatment 0.138 0.126 0.11 0.341 0.21 0.12 0.29 0.283086523335081 0.277320763981867 0.2894 0.9061 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M11 compound treatment -0.514 -0.526 -0.45 -0.071 -0.202 -0.11 0.367 0.360086523335081 0.352752467953617 -0.1203 -0.2067 3070955 PK04_108245 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M12 compound treatment 0.351 0.339 0.29 0.25 0.119 0.07 0.179 0.172086523335081 0.168581554360253 0.3028 0.8858 3188665 PK04_108246 CC(C)Oc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M13 mock treatment 0.556 0.544 0.47 0.464 0.333 0.18 -0.421 -0.427913476664919 -0.419197957107928 0.1329 0.2036 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M14 mock treatment -0.667 -0.679 -0.58 0.432 0.301 0.17 0.32 0.313086523335081 0.306709739555276 -0.062 -0.0915 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M15 compound treatment -0.115 -0.127 -0.11 0.25 0.119 0.07 0.095 0.0880865233350813 0.0862924227547077 0.0252 0.1643 3188666 PK04_108247 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M16 compound treatment -0.219 -0.231 -0.2 -0.107 -0.238 -0.13 -0.44 -0.446913476664919 -0.437810974971088 -0.4426 -0.8889 3070994 PK04_108248 CC(C)Oc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M17 compound treatment 0.25 0.238 0.2 0.222 0.0912 0.05 0.409 0.402086523335081 0.393897033756389 0.3741 0.8382 3188667 PK04_108249 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4ccccc4Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M18 compound treatment 0.138 0.126 0.11 -0.172 -0.303 -0.17 -0.565 -0.571913476664919 -0.560265039860292 -0.3578 -0.6018 3070995 PK04_108250 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4OCOc4c3)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M19 compound treatment 0.1 0.0881 0.08 0.125 -0.00581 0.0 0.16 0.153086523335081 0.149968536497094 0.1282 0.7639 3188668 PK04_108251 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/c2ccccc2)[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M20 compound treatment -0.371 -0.383 -0.33 0.031 -0.0998 -0.06 -0.351 -0.357913476664919 -0.350623680769974 -0.4233 -0.8766 2133134 PK04_108252 CCCCC(=O)N(CCN1CCOCC1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M21 compound treatment -0.121 -0.133 -0.11 -0.097 -0.228 -0.13 0.333 0.326086523335081 0.319444962303753 0.0461 0.1276 3070996 PK04_108253 O[C@@H](Cc1ccccc1)[C@@H](/C=C/c2ccccc2)N(CC#C)Cc3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M22 compound treatment 0.5 0.488 0.42 -0.187 -0.318 -0.18 0.192 0.185086523335081 0.18131677710873 0.2443 0.5008 2133147 PK04_108254 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCCO4)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M23 compound treatment 0.22 0.208 0.18 -0.405 -0.536 -0.3 -0.036 -0.0429134766649187 -0.0420394372491786 -0.0925 -0.2657 3070997 PK04_108255 CCCC/C=C/[C@H]([C@@H](O)Cc1ccccc1)N(CC#Cc2ccccc2)Cc3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 M24 compound treatment -1.179 -1.19 -1.02 0.147 0.0162 0.01 0.083 0.0760865233350813 0.0745368325253441 -0.5397 -0.5286 3188671 PK04_108256 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCCc3c[nH]c4ccccc34)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N01 compound treatment -0.857 -0.869 -0.74 0.778 0.647 0.36 -1.136 -1.14291347666492 -1.11963520827418 -0.8689 -0.6249 3188672 PK04_108257 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(OC(=O)OC(C)(C)C)cc4)c5ccc(I)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N02 compound treatment -0.03 -0.0419 -0.04 -0.474 -0.605 -0.33 -0.261 -0.267913476664919 -0.262456754049747 -0.3652 -0.8563 3070998 PK04_108258 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N03 compound treatment -0.049 -0.0609 -0.05 -0.19 -0.321 -0.18 -0.679 -0.685913476664919 -0.671943147039247 -0.5204 -0.7467 3188673 PK04_108259 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N04 compound treatment -0.205 -0.217 -0.19 -0.806 -0.937 -0.52 0.278 0.271086523335081 0.265565173752503 -0.2526 -0.4137 3070999 PK04_108260 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N05 compound treatment -0.126 -0.138 -0.12 -0.03 -0.161 -0.09 0.12 0.113086523335081 0.110783235732549 -0.0554 -0.3002 3188674 PK04_108261 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N06 compound treatment -0.63 -0.642 -0.55 0.459 0.328 0.18 0.37 0.363086523335081 0.355691365510958 -0.0068 -0.01 3071000 PK04_108262 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)CCc3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N07 compound treatment -0.107 -0.119 -0.1 0.034 -0.0968 -0.05 0.458 0.451086523335081 0.441899027192958 0.1656 0.3626 3188675 PK04_108263 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N08 compound treatment -1.452 -1.46 -1.25 0.857 0.726 0.4 -0.229 -0.235913476664919 -0.23110851343811 -0.6244 -0.4679 3188676 PK04_108264 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N09 mock treatment 0.107 0.0951 0.08 0.794 0.663 0.37 -0.31 -0.316913476664919 -0.310458747486315 0.0793 0.1628 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N10 mock treatment 0.129 0.117 0.1 -0.4 -0.531 -0.29 0.405 0.398086523335081 0.389978503679935 0.1136 0.2281 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N11 compound treatment 0.079 0.0671 0.06 -0.012 -0.143 -0.08 -0.043 -0.0499134766649187 -0.048896864882974 -0.0407 -0.3725 3071001 PK04_108265 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N12 compound treatment -1.282 -1.29 -1.11 0.146 0.0152 0.01 -1.228 -1.23491347666492 -1.20976140003263 -1.3324 -0.8127 3188677 PK04_108266 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N13 mock treatment 0.462 0.45 0.38 0.308 0.177 0.1 0.952 0.945086523335081 0.925837491635094 0.8133 0.8073 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N14 mock treatment 0.103 0.0911 0.08 0.167 0.0362 0.02 -0.125 -0.131913476664919 -0.129226731450292 -0.0181 -0.1187 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N15 compound treatment 0.472 0.46 0.39 -1.061 -1.19 -0.66 0.379 0.372086523335081 0.36450805818298 0.0573 0.0675 3071002 PK04_108267 OCC1CC(=NO1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N16 compound treatment -0.469 -0.481 -0.41 -0.056 -0.187 -0.1 -0.269 -0.275913476664919 -0.270293814202656 -0.4531 -0.9011 3188788 PK04_108268 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N17 compound treatment 0.0 -0.0119 -0.01 -0.862 -0.993 -0.55 -0.08 -0.0869134766649187 -0.0851432680901786 -0.3718 -0.6695 3071004 PK04_108269 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N18 compound treatment -0.077 -0.0889 -0.08 0.438 0.307 0.17 0.04 0.0330865233350813 0.0324126342034578 0.0729 0.3859 3071005 PK04_108270 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N19 compound treatment 0.16 0.148 0.13 0.367 0.236 0.13 -0.792 -0.798913476664919 -0.782641621699087 -0.3034 -0.3776 3414065 PK04_108271 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N20 compound treatment -0.889 -0.901 -0.77 0.065 -0.0658 -0.04 -0.048 -0.0549134766649187 -0.0537950274785422 -0.4968 -0.6427 3188790 PK04_108272 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N21 compound treatment 0.138 0.126 0.11 -0.897 -1.03 -0.57 0.714 0.707086523335081 0.692684952086048 0.1343 0.1488 3071008 PK04_108273 CC[C@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)C1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N22 compound treatment -0.244 -0.256 -0.22 0.39 0.259 0.14 -0.212 -0.218913476664919 -0.214454760613179 -0.1674 -0.4951 3188791 PK04_108274 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N23 compound treatment 0.235 0.223 0.19 0.25 0.119 0.07 -0.042 -0.0489134766649187 -0.0479172323638604 0.1205 0.5809 3188792 PK04_108275 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)CCl)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 N24 compound treatment -0.062 -0.0739 -0.06 -0.983 -1.11 -0.62 0.51 0.503086523335081 0.492839918186867 -0.1073 -0.1356 3188793 PK04_108276 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O01 compound treatment 0.118 0.106 0.09 -0.343 -0.474 -0.26 0.531 0.524086523335081 0.513412201088253 0.1976 0.3387 3071055 PK04_108277 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O02 compound treatment -0.464 -0.476 -0.41 -0.5 -0.631 -0.35 -0.812 -0.818913476664919 -0.80223427208136 -0.8994 -0.9323 2129060 PK04_108278 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCC3CCCCC3)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O03 compound treatment -0.545 -0.557 -0.48 -0.051 -0.182 -0.1 -0.267 -0.273913476664919 -0.268334549164429 -0.4878 -0.8779 3188794 PK04_108279 O[C@@H](Cc1ccccc1)[C@H](NCc2cccc(Cl)c2)/C=C/C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O04 compound treatment -1.613 -1.62 -1.39 -0.625 -0.756 -0.42 -0.549 -0.555913476664919 -0.544590919554474 -1.3577 -0.8762 2129057 PK04_108280 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC[C@@H]3CCCO3)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O05 compound treatment 0.241 0.229 0.2 0.205 0.0742 0.04 0.414 0.407086523335081 0.398795196351958 0.367 0.8226 3188796 PK04_108281 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4cccc(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O06 compound treatment -1.207 -1.22 -1.04 -1.179 -1.31 -0.72 -1.792 -1.79891347666492 -1.76227414081272 -2.0371 -0.9381 2129061 PK04_108282 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC3CCCCCC3)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O07 compound treatment -0.345 -0.357 -0.31 -0.297 -0.428 -0.24 -0.385 -0.391913476664919 -0.383931186419838 -0.5343 -0.9814 3071060 PK04_108283 O[C@@H](Cc1ccccc1)[C@H](NCc2ccccc2Br)/C=C/c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O08 compound treatment -0.481 -0.493 -0.42 0.026 -0.105 -0.06 -0.862 -0.868913476664919 -0.851215898037042 -0.7682 -0.8073 2129067 PK04_108284 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O09 compound treatment -0.645 -0.657 -0.56 -0.205 -0.336 -0.19 -0.303 -0.309913476664919 -0.303601319852519 -0.6067 -0.9125 3188797 PK04_108285 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC=C3CN2Cc4cccc(Cl)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O10 compound treatment -1.861 -1.87 -1.6 -0.933 -1.06 -0.59 -0.812 -0.818913476664919 -0.80223427208136 -1.7272 -0.9162 2129068 PK04_108286 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccc(F)cc3)[C@@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O11 mock treatment -0.559 -0.571 -0.49 0.382 0.251 0.14 0.406 0.399086523335081 0.390958136199049 0.024 0.0375 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O12 mock treatment -0.235 -0.247 -0.21 0.326 0.195 0.11 0.35 0.343086523335081 0.336098715128685 0.1344 0.3269 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O13 compound treatment -0.484 -0.496 -0.42 -1.323 -1.45 -0.8 0.138 0.131086523335081 0.128416621076594 -0.6345 -0.6916 3188798 PK04_108287 COC1(C)CN(Cc2ccccc2Br)[C@H](/C=C/c3ccccc3)[C@H](Cc4ccccc4)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O14 compound treatment -0.559 -0.571 -0.49 -0.889 -1.02 -0.56 -0.289 -0.295913476664919 -0.289886464584929 -0.7746 -0.9683 3071064 PK04_108288 CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]3CC(=C[C@H](Oc4c(I)cc(CO)cc4OC)[C@H]3O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O15 compound treatment -0.667 -0.679 -0.58 -0.017 -0.148 -0.08 -1.1 -1.10691347666492 -1.08436843758609 -1.0084 -0.818 3188799 PK04_108289 CN1C(=O)C2C3[C@H]([C@@H](O)Cc4ccccc4)N(Cc5cccc(Cl)c5)CC3=CC(C6CC6)C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O16 compound treatment 0.152 0.14 0.12 0.65 0.519 0.29 -0.444 -0.450913476664919 -0.441729505047542 -0.0202 -0.0374 2133032 PK04_108290 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4ccc(cc4)C(F)(F)F)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O17 compound treatment -0.259 -0.271 -0.23 -0.417 -0.548 -0.3 -0.308 -0.314913476664919 -0.308499482448088 -0.4866 -0.9923 3071066 PK04_108291 O[C@@H](Cc1ccccc1)[C@H](N(CC#C)CC2=CCCCC2)c3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O18 compound treatment 0.038 0.0261 0.02 -0.59 -0.721 -0.4 -0.423 -0.429913476664919 -0.421157222146156 -0.4602 -0.7933 2133035 PK04_108292 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3CCCCC3)C(=O)c4cc5ccccc5oc4=O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O19 compound treatment -0.586 -0.598 -0.51 0.176 0.0452 0.02 0.241 0.234086523335081 0.229318770545299 -0.1483 -0.2645 3071068 PK04_108293 O=C(Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O20 compound treatment -0.577 -0.589 -0.5 0.304 0.173 0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.2394 -0.467 2133267 PK04_108294 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(Cc3ccc(F)cc3)C(=O)C4CCCO4)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O21 compound treatment -0.759 -0.771 -0.66 -0.816 -0.947 -0.52 -0.5 -0.506913476664919 -0.496588926117906 -0.9694 -0.992 3071112 PK04_108295 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4cccc(Cl)c4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O22 compound treatment -1.657 -1.67 -1.43 -1.278 -1.41 -0.78 -0.611 -0.617913476664919 -0.605328135739519 -1.6229 -0.9356 2133153 PK04_108296 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)C4CCOC4)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O23 compound treatment -1.029 -1.04 -0.89 -0.951 -1.08 -0.6 -0.781 -0.787913476664919 -0.771865663988837 -1.3047 -0.9875 3188804 PK04_108297 Clc1cccc(CN2CC3=CCCC=CC3[C@@H]2[C@H](Cc4ccccc4)OC(=O)C=C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 O24 compound treatment -0.387 -0.399 -0.34 -0.105 -0.236 -0.13 -0.059 -0.0659134766649187 -0.0645709851887922 -0.3094 -0.8345 2132929 PK04_108298 CC/C=C/C(=O)N(C[C@@H]1CCCO1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P01 compound treatment -0.394 -0.406 -0.35 0.175 0.0442 0.02 0.313 0.306086523335081 0.29985231192148 -0.0132 -0.0286 3188805 PK04_108299 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C(C)(C)C)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P02 compound treatment -0.842 -0.854 -0.73 -0.611 -0.742 -0.41 -0.4 -0.406913476664919 -0.398625674206542 -0.8884 -0.9579 3071118 PK04_108300 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P03 compound treatment -0.806 -0.818 -0.7 0.395 0.264 0.15 -0.172 -0.178913476664919 -0.175269459848633 -0.4207 -0.5719 3188806 PK04_108301 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P04 compound treatment -0.886 -0.898 -0.77 -0.176 -0.307 -0.17 -0.405 -0.411913476664919 -0.40352383680211 -0.7741 -0.876 3071120 PK04_108302 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P05 compound treatment 0.034 0.0221 0.02 0.273 0.142 0.08 -0.118 -0.124913476664919 -0.122369303816497 -0.0144 -0.0979 3188807 PK04_108303 COc1ccc(cc1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P06 compound treatment -0.806 -0.818 -0.7 0.061 -0.0698 -0.04 -1.581 -1.58791347666492 -1.55557167927975 -1.3242 -0.7762 3188808 PK04_108304 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P07 compound treatment -0.276 -0.288 -0.25 0.111 -0.0198 -0.01 0.483 0.476086523335081 0.466389840170798 0.1208 0.2291 3071124 PK04_108305 COc1cccc(c1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P08 compound treatment -1.564 -1.58 -1.35 -0.138 -0.269 -0.15 -0.293 -0.299913476664919 -0.293804994661383 -1.0334 -0.745 3188923 PK04_108306 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P09 compound treatment -0.059 -0.0709 -0.06 0.053 -0.0778 -0.04 0.29 0.283086523335081 0.277320763981867 0.1003 0.3493 3188924 PK04_108307 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P10 compound treatment -1.077 -1.09 -0.93 -0.573 -0.704 -0.39 -0.439 -0.445913476664919 -0.436831342451974 -1.0143 -0.9225 3071127 PK04_108308 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P11 mock treatment 0.167 0.155 0.13 -0.551 -0.682 -0.38 0.324 0.317086523335081 0.31062826963173 0.0384 0.0759 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P12 mock treatment -0.038 -0.0499 -0.04 -0.012 -0.143 -0.08 0.309 0.302086523335081 0.295933781845026 0.1007 0.3256 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P13 compound treatment -1.667 -1.68 -1.44 0.267 0.136 0.08 0.344 0.337086523335081 0.330220920014003 -0.5947 -0.4032 3188925 PK04_108309 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(N)cc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P14 compound treatment -0.719 -0.731 -0.62 -1.273 -1.4 -0.78 -0.187 -0.193913476664919 -0.189963947635338 -0.9184 -0.9056 3071425 PK04_108310 CCCC[C@@H](O)C1=C(C)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P15 compound treatment -0.161 -0.173 -0.15 0.086 -0.0448 -0.02 0.125 0.118086523335081 0.115681398328117 -0.0329 -0.1735 3188926 PK04_108311 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(nc5)C(F)(F)F)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P16 compound treatment -0.394 -0.406 -0.35 0.039 -0.0918 -0.05 -0.917 -0.923913476664919 -0.905095686588292 -0.7522 -0.7749 3215868 PK04_108312 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P17 compound treatment -1.107 -1.12 -0.96 -0.2 -0.331 -0.18 -1.097 -1.10391347666492 -1.08142954002875 -1.2823 -0.881 3188927 PK04_108313 COC(=O)C[C@H]1O[C@@]2([C@@H](C)[C@@H]1[Si](C)(C)F)C(=O)N(C)c3ccccc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P18 compound treatment -0.1 -0.112 -0.1 0.108 -0.0228 -0.01 0.241 0.234086523335081 0.229318770545299 0.0699 0.2809 3215866 PK04_108314 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P19 compound treatment 0.0 -0.0119 -0.01 0.143 0.0122 0.01 -0.276 -0.282913476664919 -0.277151241836451 -0.162 -0.5839 3071435 PK04_108315 COC(=O)C[C@H]1O[C@@]2(C[C@@H]1[Si](C)(C)C)C(=O)N(C)c3ccccc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P20 compound treatment -0.516 -0.528 -0.45 -0.341 -0.472 -0.26 -0.333 -0.339913476664919 -0.332990295425929 -0.6034 -0.9755 3071437 PK04_108316 OB1OC(CCc2ccccc2)CC=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P21 compound treatment -0.714 -0.726 -0.62 0.414 0.283 0.16 0.194 0.187086523335081 0.183276042146958 -0.1622 -0.2436 3188929 PK04_108317 COC(=O)C/C=C/C[C@]1(O)C(=O)N(C)c2ccccc21 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P22 compound treatment -0.321 -0.333 -0.28 -0.622 -0.753 -0.42 -0.278 -0.284913476664919 -0.279110506874679 -0.5657 -0.9817 3071483 PK04_108318 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P23 compound treatment -0.667 -0.679 -0.58 -0.697 -0.828 -0.46 -1.0 -1.00691347666492 -0.986405185674724 -1.1688 -0.9482 3188930 PK04_108319 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(CCO[Si](C(C)C)(C(C)C)C(C)C)nn2)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2108 P24 compound treatment -0.238 -0.25 -0.21 -0.111 -0.242 -0.13 -0.027 -0.0339134766649187 -0.0332227445771559 -0.2197 -0.8643 3071486 PK04_108320 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A01 compound treatment 0.565 0.553 0.47 0.5 0.369 0.2 0.278 0.271086523335081 0.265565173752503 0.5442 0.939 3131442 CMLD2_000001 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A02 compound treatment 0.375 0.363 0.31 -0.321 -0.452 -0.25 0.5 0.493086523335081 0.48304359299573 0.314 0.5015 3131443 CMLD2_000002 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A03 compound treatment -0.481 -0.493 -0.42 -0.345 -0.476 -0.26 -0.636 -0.642913476664919 -0.62981894871736 -0.7588 -0.9459 3010137 CMLD2_000003 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A04 compound treatment -0.187 -0.199 -0.17 0.303 0.172 0.1 -0.259 -0.265913476664919 -0.260497489011519 -0.1936 -0.5952 3131444 CMLD2_000004 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A05 compound treatment 0.122 0.11 0.09 0.1 -0.0308 -0.02 -0.28 -0.286913476664919 -0.281069771912906 -0.1177 -0.3965 3131445 CMLD2_000005 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A06 compound treatment -0.963 -0.975 -0.83 0.2 0.0692 0.04 -0.417 -0.423913476664919 -0.415279427031474 -0.699 -0.7499 3010139 CMLD2_000006 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A07 compound treatment -0.233 -0.245 -0.21 0.265 0.134 0.07 -0.333 -0.339913476664919 -0.332990295425929 -0.2703 -0.6753 3131446 CMLD2_000007 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A08 compound treatment 0.171 0.159 0.14 -0.061 -0.192 -0.11 -0.194 -0.200913476664919 -0.196821375269133 -0.0963 -0.3679 3010141 CMLD2_000008 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A09 compound treatment -0.054 -0.0659 -0.06 0.121 -0.00981 -0.01 -0.115 -0.121913476664919 -0.119430406259156 -0.1046 -0.7915 3010141 CMLD2_000009 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A10 compound treatment -0.529 -0.541 -0.46 -0.73 -0.861 -0.48 -0.857 -0.863913476664919 -0.846317735441474 -1.0303 -0.9581 3010142 CMLD2_000010 CC(C)[C@H](O)C1=CCCCC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A11 compound treatment 0.659 0.647 0.55 0.522 0.391 0.22 -0.25 -0.256913476664919 -0.251680796339497 0.299 0.4634 3131447 CMLD2_000011 O=C(OCc1ccccc1)C(C2CCCC(=O)C2)C(=O)OCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A12 compound treatment 0.604 0.592 0.51 0.484 0.353 0.2 0.208 0.201086523335081 0.196990897414549 0.5187 0.8986 3010143 CMLD2_000012 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A13 mock treatment -0.346 -0.358 -0.31 -1.185 -1.32 -0.73 0.294 0.287086523335081 0.281239294058321 -0.4341 -0.5183 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A14 mock treatment -0.111 -0.123 -0.11 -1.037 -1.17 -0.65 -0.273 -0.279913476664919 -0.27421234427911 -0.5916 -0.8343 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A15 compound treatment -0.822 -0.834 -0.71 -0.029 -0.16 -0.09 0.13 0.123086523335081 0.120579560923685 -0.393 -0.5395 3131448 CMLD2_000013 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A16 compound treatment -0.562 -0.574 -0.49 -1.242 -1.37 -0.76 0.0 -0.00691347666491874 -0.00677266656108768 -0.7252 -0.8026 3131449 CMLD2_000014 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A17 compound treatment 0.0 -0.0119 -0.01 0.188 0.0572 0.03 -0.619 -0.625913476664919 -0.613165195892428 -0.3416 -0.5563 3010159 CMLD2_000015 COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A18 mock treatment 0.094 0.0821 0.07 -0.781 -0.912 -0.5 0.038 0.0310865233350813 0.0304533691652305 -0.2328 -0.4568 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A19 compound treatment 0.269 0.257 0.22 -0.333 -0.464 -0.26 0.077 0.0700865233350813 0.0686590374106623 0.0186 0.054 3131450 CMLD2_000016 COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A20 compound treatment 0.545 0.533 0.46 0.088 -0.0428 -0.02 0.3 0.293086523335081 0.287117089173003 0.4153 0.7701 3010162 CMLD2_000017 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A21 compound treatment -0.733 -0.745 -0.64 0.657 0.526 0.29 0.148 0.141086523335081 0.13821294626773 -0.12 -0.1682 3131451 CMLD2_000018 COc1ccc(OC[C@H]2Cc3c(nc4CCN(CCOc5ccccc5)Cc4c3CO2)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A22 compound treatment -0.725 -0.737 -0.63 -1.316 -1.45 -0.8 -1.033 -1.03991347666492 -1.01873305880547 -1.4136 -0.9815 3131452 CMLD2_000019 COC(=O)C1=C(C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A23 compound treatment 0.054 0.0421 0.04 0.612 0.481 0.27 -1.207 -1.21391347666492 -1.18918911713125 -0.5123 -0.4202 3010166 CMLD2_000020 COc1cccc(c1)[C@H]2N[C@@H](CC[C@@H]2C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 A24 compound treatment -0.7 -0.712 -0.61 0.081 -0.0498 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.3712 -0.6092 3010168 CMLD2_000021 CCN1C(=C([C@H](N2C(=O)[C@@](O)([C@H](C(=C12)C(=O)C)c3ccccc3)C(=O)OC)c4ccccc4)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B01 compound treatment -0.72 -0.732 -0.63 0.286 0.155 0.09 -0.381 -0.387913476664919 -0.380012656343383 -0.5312 -0.7206 3131453 CMLD2_000022 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B02 compound treatment 0.067 0.0551 0.05 -0.167 -0.298 -0.16 0.146 0.139086523335081 0.136253681229503 0.0109 0.0496 3131569 CMLD2_000023 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B03 compound treatment 0.459 0.447 0.38 0.656 0.525 0.29 0.538 0.531086523335081 0.520269628722049 0.6887 0.9729 3131570 CMLD2_000024 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B04 compound treatment 0.424 0.412 0.35 -0.133 -0.264 -0.15 -0.133 -0.139913476664919 -0.137063791603201 0.0402 0.0991 3010172 CMLD2_000025 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B05 compound treatment -0.6 -0.612 -0.52 -0.1 -0.231 -0.13 -0.391 -0.397913476664919 -0.389808981534519 -0.6008 -0.9037 3131571 CMLD2_000026 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B06 compound treatment -0.923 -0.935 -0.8 0.415 0.284 0.16 0.345 0.338086523335081 0.331200552533117 -0.1796 -0.2043 3010200 CMLD2_000027 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B07 compound treatment 0.04 0.0281 0.02 0.828 0.697 0.39 0.48 0.473086523335081 0.463450942613458 0.5039 0.8354 3131572 CMLD2_000028 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B08 compound treatment -0.75 -0.762 -0.65 -1.0 -1.13 -0.62 -0.769 -0.775913476664919 -0.760110073759474 -1.1758 -0.9963 3010203 CMLD2_000029 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B09 compound treatment -1.12 -1.13 -0.97 -0.52 -0.651 -0.36 -0.964 -0.970913476664919 -0.951138414986633 -1.3156 -0.9371 3010205 CMLD2_000030 COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)OC)co1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B10 compound treatment 0.371 0.359 0.31 0.167 0.0362 0.02 -1.583 -1.58991347666492 -1.55753094431797 -0.7104 -0.4475 3131573 CMLD2_000031 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@H](O)c2c(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B11 compound treatment 0.25 0.238 0.2 -0.586 -0.717 -0.4 -0.125 -0.131913476664919 -0.129226731450292 -0.1858 -0.4005 3010207 CMLD2_000032 CC1(C)OCC(CO1)C(O)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B12 compound treatment -1.7 -1.71 -1.46 0.271 0.14 0.08 -1.436 -1.44291347666492 -1.41352496400827 -1.6165 -0.7938 3131574 CMLD2_000033 COC(=O)[C@H](C)NC(=O)[C@@H](C)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B13 mock treatment 0.813 0.801 0.69 -1.148 -1.28 -0.71 -0.28 -0.286913476664919 -0.281069771912906 -0.1748 -0.1708 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B14 mock treatment 0.688 0.676 0.58 0.182 0.0512 0.03 0.143 0.136086523335081 0.133314783672162 0.4271 0.719 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B15 compound treatment 0.412 0.4 0.34 -0.312 -0.443 -0.24 -0.269 -0.275913476664919 -0.270293814202656 -0.0998 -0.1996 3010209 CMLD2_000034 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B16 compound treatment 0.867 0.855 0.73 0.0 -0.131 -0.07 -0.036 -0.0429134766649187 -0.0420394372491786 0.3562 0.4839 2082484 CMLD2_000035 COC(=O)C(C1CCCC(=O)C1)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B17 compound treatment -0.538 -0.55 -0.47 -0.209 -0.34 -0.19 -0.55 -0.556913476664919 -0.545570552073588 -0.6949 -0.9336 3131575 CMLD2_000036 COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B18 mock treatment -0.731 -0.743 -0.64 -1.0 -1.13 -0.62 -0.25 -0.256913476664919 -0.251680796339497 -0.8729 -0.9427 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B19 compound treatment -0.577 -0.589 -0.5 0.207 0.0762 0.04 0.357 0.350086523335081 0.34295614276248 -0.0684 -0.112 3010212 CMLD2_000037 CO[C@@H]1[C@H](O)CO[C@H]1/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B20 compound treatment -0.345 -0.357 -0.31 -0.286 -0.417 -0.23 0.174 0.167086523335081 0.163683391764685 -0.2147 -0.5162 3131576 CMLD2_000038 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B21 compound treatment 0.5 0.488 0.42 0.286 0.155 0.09 0.481 0.474086523335081 0.464430575132571 0.5586 0.8863 3010215 CMLD2_000039 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B22 compound treatment 0.633 0.621 0.53 0.138 0.00719 0.0 -0.5 -0.506913476664919 -0.496588926117906 0.0222 0.0306 3131577 CMLD2_000040 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C)C5=O)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B23 compound treatment 0.486 0.474 0.41 0.361 0.23 0.13 0.583 0.576086523335081 0.564353092082162 0.6333 0.8965 3010186 CMLD2_000041 COc1ccc(cc1)c2ccccc2[C@@H]3N[C@@H](CC[C@H]3C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 B24 compound treatment 1.386 1.37 0.99 -0.295 -0.426 -0.24 -0.071 -0.0779134766649187 -0.0763265754181558 0.393 0.3843 3131578 CMLD2_000042 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3CCOC4=O)C(=O)CC)c5ccccc5)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C01 compound treatment 0.071 0.0591 0.05 -0.115 -0.246 -0.14 0.0 -0.00691347666491874 -0.00677266656108768 -0.0531 -0.3663 3131579 CMLD2_000043 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCc6cccc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C02 compound treatment -0.172 -0.184 -0.16 -0.744 -0.875 -0.48 -1.259 -1.26591347666492 -1.24013000812516 -1.0859 -0.8102 3010248 CMLD2_000044 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C03 compound treatment 0.838 0.826 0.71 -0.359 -0.49 -0.27 -1.214 -1.22091347666492 -1.19604654476504 -0.439 -0.3102 3131580 CMLD2_000045 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C04 compound treatment -0.879 -0.891 -0.76 0.359 0.228 0.13 0.071 0.0640865233350812 0.0627812422959805 -0.3308 -0.427 3131581 CMLD2_000046 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3ccc4OCOc4c3)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C05 compound treatment 0.657 0.645 0.55 0.41 0.279 0.15 -0.059 -0.0659134766649187 -0.0645709851887922 0.3703 0.6424 3131582 CMLD2_000047 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C06 compound treatment -0.185 -0.197 -0.17 -0.286 -0.417 -0.23 -0.036 -0.0429134766649187 -0.0420394372491786 -0.2545 -0.8823 3010252 CMLD2_000048 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C07 compound treatment 0.063 0.0511 0.04 1.927 1.8 0.69 -0.743 -0.749913476664919 -0.734639628262519 -5.0E-4 -5.0E-4 3131583 CMLD2_000049 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C08 compound treatment -0.071 -0.0829 -0.07 -0.375 -0.506 -0.28 0.148 0.141086523335081 0.13821294626773 -0.1225 -0.3831 3010254 CMLD2_000050 Cc1cc2N(CC(O)CN3CCCc4nc(C)c(C)cc34)CCCc2nc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C09 compound treatment -0.276 -0.288 -0.25 -0.943 -1.07 -0.59 0.103 0.0960865233350812 0.0941294829076168 -0.4304 -0.6628 3131584 CMLD2_000051 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C10 compound treatment -1.067 -1.08 -0.92 0.026 -0.105 -0.06 -0.533 -0.539913476664919 -0.528916799248656 -0.8714 -0.8183 3010257 CMLD2_000052 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@@H](O)c2c(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C11 mock treatment -0.233 -0.245 -0.21 0.114 -0.0168 -0.01 0.259 0.252086523335081 0.246952155889344 0.0163 0.0504 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C12 mock treatment 0.0 -0.0119 -0.01 0.026 -0.105 -0.06 -0.567 -0.573913476664919 -0.562224304898519 -0.3639 -0.6437 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C13 compound treatment -0.038 -0.0499 -0.04 -1.286 -1.42 -0.78 0.407 0.400086523335081 0.391937768718162 -0.2504 -0.2856 3010259 CMLD2_000053 OC(CCOCc1ccccc1)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C14 compound treatment -0.455 -0.467 -0.4 -0.647 -0.778 -0.43 -0.1 -0.106913476664919 -0.104735918472451 -0.5391 -0.9047 1304363 CMLD2_000054 C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C15 mock treatment 0.219 0.207 0.18 0.457 0.326 0.18 -0.16 -0.166913476664919 -0.163513869619269 0.1119 0.3718 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C16 mock treatment -0.967 -0.979 -0.84 -0.583 -0.714 -0.39 0.367 0.360086523335081 0.352752467953617 -0.5073 -0.5123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C17 compound treatment 0.3 0.288 0.25 0.86 0.729 0.4 -0.077 -0.0839134766649187 -0.0822043705328377 0.3274 0.683 3010233 CMLD2_000055 COc1ccc(cc1)c2cnnc(CCCn3ccnc3c4ccccc4)n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C18 compound treatment -0.269 -0.281 -0.24 -1.222 -1.35 -0.75 -0.652 -0.658913476664919 -0.645493069023178 -0.943 -0.9277 3131585 CMLD2_000056 Cc1ccc(O[C@H]2C=C[C@@H](CC=C)O[C@@H]2COC(=O)NCc3cccc4ccccc34)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C19 compound treatment 0.282 0.27 0.23 -0.3 -0.431 -0.24 -0.765 -0.771913476664919 -0.756191543683019 -0.4407 -0.5337 3131586 CMLD2_000057 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2ccc(cc2)C(=O)OC)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C20 compound treatment 0.611 0.599 0.51 0.419 0.288 0.16 0.5 0.493086523335081 0.48304359299573 0.6666 0.9234 3010236 CMLD2_000058 C[C@H]1CC[C@@H]2N(CC(CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C21 compound treatment 0.294 0.282 0.24 -1.375 -1.51 -0.83 -1.276 -1.28291347666492 -1.25678376095009 -1.0668 -0.6988 3131587 CMLD2_000059 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C22 compound treatment 0.452 0.44 0.38 0.615 0.484 0.27 -0.097 -0.103913476664919 -0.10179702091511 0.313 0.6619 3131703 CMLD2_000060 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C5=O)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C23 compound treatment 0.286 0.274 0.23 0.22 0.0892 0.05 0.259 0.252086523335081 0.246952155889344 0.3064 0.8905 3010240 CMLD2_000061 OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 C24 compound treatment 0.222 0.21 0.18 -0.1 -0.231 -0.13 -0.178 -0.184913476664919 -0.181147254963315 -0.0745 -0.2611 3131704 CMLD2_000062 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3C(=O)N(C4=O)c5ccccc5)C(=O)OC)c6ccccc6)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D01 compound treatment 0.074 0.0621 0.05 -0.067 -0.198 -0.11 0.294 0.287086523335081 0.281239294058321 0.1299 0.4241 3010292 CMLD2_000063 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D02 compound treatment 0.214 0.202 0.17 0.778 0.647 0.36 0.36 0.353086523335081 0.345895040319821 0.506 0.9606 3131705 CMLD2_000064 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D03 compound treatment -1.179 -1.19 -1.02 -0.176 -0.307 -0.17 0.613 0.606086523335081 0.593742067655571 -0.343 -0.288 3131706 CMLD2_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D04 compound treatment -0.741 -0.753 -0.64 -0.029 -0.16 -0.09 0.167 0.160086523335081 0.15682596413089 -0.3321 -0.4969 3010296 CMLD2_000066 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D05 compound treatment -1.852 -1.86 -1.59 -0.767 -0.898 -0.5 -0.154 -0.160913476664919 -0.157636074504588 -1.2976 -0.7739 3010274 CMLD2_000067 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D06 compound treatment -0.067 -0.0789 -0.07 -0.065 -0.196 -0.11 -0.038 -0.0449134766649187 -0.0439987022874059 -0.1268 -0.9402 3131707 CMLD2_000068 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D07 compound treatment -0.962 -0.974 -0.83 -0.903 -1.03 -0.57 0.345 0.338086523335081 0.331200552533117 -0.6194 -0.5828 3131708 CMLD2_000069 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D08 compound treatment -0.731 -0.743 -0.64 -0.441 -0.572 -0.32 -1.655 -1.66191347666492 -1.62806448569416 -1.4891 -0.8385 3010278 CMLD2_000070 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D09 compound treatment 0.233 0.221 0.19 0.162 0.0312 0.02 0.533 0.526086523335081 0.51537146612648 0.4167 0.7586 3010279 CMLD2_000071 CN1CCN(CC(O)CN2CCCc3nc(C)c(C)cc23)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D10 compound treatment 0.289 0.277 0.24 0.412 0.281 0.16 0.368 0.361086523335081 0.35373210047273 0.4308 0.9504 3131709 CMLD2_000072 C[C@@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D11 mock treatment 0.649 0.637 0.54 0.4 0.269 0.15 0.057 0.0500865233350813 0.0490663870283896 0.4288 0.7564 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D12 mock treatment 0.675 0.663 0.57 -0.294 -0.425 -0.23 0.286 0.279086523335081 0.273402233905412 0.3497 0.5205 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D13 compound treatment 0.452 0.44 0.38 -0.094 -0.225 -0.12 0.133 0.126086523335081 0.123518458481026 0.2169 0.5224 3010281 CMLD2_000073 Brc1ccc(cc1)C(=O)OC(CCc2ccccc2)C3=CCCCC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D14 compound treatment -1.72 -1.73 -1.48 0.429 0.298 0.16 0.25 0.243086523335081 0.238135463217321 -0.6224 -0.4125 3131710 CMLD2_000074 CCOC(=O)CC(C1CCCCC1=O)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D15 mock treatment -0.074 -0.0859 -0.07 0.118 -0.0128 -0.01 0.933 0.926086523335081 0.907224473771935 0.4773 0.5244 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D16 mock treatment 0.138 0.126 0.11 0.692 0.561 0.31 0.379 0.372086523335081 0.36450805818298 0.4518 0.9209 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D17 compound treatment 0.4 0.388 0.33 0.432 0.301 0.17 0.323 0.316086523335081 0.309648637112617 0.4665 0.9649 3131711 CMLD2_000075 COC(=O)C/C=C/[C@H](C)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D18 compound treatment -0.083 -0.0949 -0.08 0.235 0.104 0.06 0.125 0.118086523335081 0.115681398328117 0.0532 0.3487 3010283 CMLD2_000076 CCCCC#C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D19 compound treatment -1.125 -1.14 -0.97 -0.033 -0.164 -0.09 -1.036 -1.04291347666492 -1.02167195636281 -1.2034 -0.8516 3131712 CMLD2_000077 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D20 compound treatment -0.143 -0.155 -0.13 0.395 0.264 0.15 -0.5 -0.506913476664919 -0.496588926117906 -0.2789 -0.522 3010285 CMLD2_000078 COC(=O)[C@@H]1CC[C@@H](C)[C@@H](N1)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D21 compound treatment 0.0 -0.0119 -0.01 0.167 0.0362 0.02 -0.937 -0.943913476664919 -0.924688336970565 -0.5282 -0.571 3131713 CMLD2_000079 C[C@@H]1Cc2c(CO1)cnc3CCN(C)Cc32 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D22 compound treatment 0.0 -0.0119 -0.01 0.0 -0.131 -0.07 -0.514 -0.520913476664919 -0.510303781385497 -0.3422 -0.6639 3131714 CMLD2_000080 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCCC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D23 compound treatment 0.457 0.445 0.38 0.382 0.251 0.14 0.297 0.290086523335081 0.284178191615662 0.464 0.9375 3010288 CMLD2_000081 COc1cc(cc(OC)c1OC)[C@@H]2N[C@@H](Cc3c2[nH]c4ccccc34)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 D24 compound treatment 0.17 0.158 0.14 -0.079 -0.21 -0.12 0.159 0.152086523335081 0.14898890397798 0.0971 0.4183 3131715 CMLD2_000082 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]([C@@H]3C(=O)c5ccccc5)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E01 mock treatment -0.391 -0.403 -0.34 -0.967 -1.1 -0.61 -0.167 -0.173913476664919 -0.170371297253065 -0.6475 -0.9016 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E02 mock treatment 0.357 0.345 0.3 0.25 0.119 0.07 0.429 0.422086523335081 0.413489684138662 0.4471 0.8729 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E03 compound treatment -0.409 -0.421 -0.36 -0.516 -0.647 -0.36 -0.6 -0.606913476664919 -0.594552178029269 -0.7574 -0.9692 3010304 CMLD2_000083 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E04 compound treatment 0.364 0.352 0.3 0.559 0.428 0.24 -0.13 -0.136913476664919 -0.13412489404586 0.233 0.5743 3131716 CMLD2_000084 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E05 compound treatment 0.129 0.117 0.1 0.171 0.0402 0.02 0.409 0.402086523335081 0.393897033756389 0.2981 0.7323 3131717 CMLD2_000085 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCCc3ccc(F)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E06 compound treatment -0.036 -0.0479 -0.04 0.424 0.293 0.16 0.207 0.200086523335081 0.196011264895435 0.1831 0.7108 3010306 CMLD2_000086 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E07 compound treatment 0.455 0.443 0.38 0.061 -0.0698 -0.04 -0.321 -0.327913476664919 -0.321234705196565 0.011 0.0221 3131718 CMLD2_000087 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E08 compound treatment -0.083 -0.0949 -0.08 -1.545 -1.68 -0.93 0.071 0.0640865233350812 0.0627812422959805 -0.5453 -0.5852 3131719 CMLD2_000088 Brc1ccc(cc1)c2ccc3N(CCCc3n2)C(=O)NCCCN4=CC=NC4c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E09 mock treatment 0.161 0.149 0.13 -0.088 -0.219 -0.12 0.286 0.279086523335081 0.273402233905412 0.1617 0.4974 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E10 mock treatment -0.396 -0.408 -0.35 0.19 0.0592 0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.1864 -0.532 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E11 compound treatment 0.023 0.0111 0.01 -0.398 -0.529 -0.29 -0.714 -0.720913476664919 -0.706230285208224 -0.571 -0.747 3010320 CMLD2_000089 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)NCc3cccc4ccccc34)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E12 compound treatment -0.227 -0.239 -0.2 0.265 0.134 0.07 -0.654 -0.660913476664919 -0.647452334061406 -0.4489 -0.6573 3131720 CMLD2_000090 CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E13 compound treatment 0.519 0.507 0.43 0.567 0.436 0.24 0.25 0.243086523335081 0.238135463217321 0.527 0.9577 3010323 CMLD2_000091 OC(COCc1ccccc1)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E14 compound treatment -0.185 -0.197 -0.17 0.233 0.102 0.06 -0.19 -0.196913476664919 -0.192902845192679 -0.176 -0.6711 3131721 CMLD2_000092 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@]2([C@@H]1c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E15 compound treatment -0.184 -0.196 -0.17 0.263 0.132 0.07 -0.308 -0.314913476664919 -0.308499482448088 -0.2326 -0.6488 3010326 CMLD2_000093 COc1cc(O)c(C(=O)/C=C/c2ccc3OCOc3c2)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E16 mock treatment 0.429 0.417 0.36 -0.103 -0.234 -0.13 -0.174 -0.180913476664919 -0.17722872488686 0.029 0.0693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E17 mock treatment 0.015 0.00313 0.0 -0.421 -0.552 -0.3 0.045 0.0380865233350813 0.0373107967990259 -0.153 -0.4979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E18 mock treatment 0.031 0.0191 0.02 0.19 0.0592 0.03 -0.593 -0.599913476664919 -0.587694750395474 -0.311 -0.5281 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E19 compound treatment 0.452 0.44 0.38 0.0 -0.131 -0.07 -0.333 -0.339913476664919 -0.332990295425929 -0.0167 -0.0329 3131722 CMLD2_000094 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E20 compound treatment 0.152 0.14 0.12 -0.323 -0.454 -0.25 0.75 0.743086523335081 0.727951722774139 0.3447 0.4423 3131840 CMLD2_000095 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)C(F)(F)F)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E21 compound treatment 0.024 0.0121 0.01 0.226 0.0952 0.05 0.231 0.224086523335081 0.219522445354162 0.1631 0.7218 3010332 CMLD2_000096 C1Cc2nc(c3ccccc3)c(cc2CN1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E22 compound treatment 0.255 0.243 0.21 -1.171 -1.3 -0.72 0.081 0.0740865233350813 0.0725775674871168 -0.2534 -0.3368 3131841 CMLD2_000097 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCOC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E23 compound treatment -1.175 -1.19 -1.01 -0.365 -0.496 -0.27 -0.821 -0.827913476664919 -0.811050964753383 -1.2124 -0.9131 3010340 CMLD2_000098 C[C@H]1CC[C@H](N[C@@H]1c2cccc(CC=C)c2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 E24 compound treatment -0.333 -0.345 -0.29 0.206 0.0752 0.04 0.074 0.0670865233350813 0.0657201398533214 -0.1083 -0.3552 3131842 CMLD2_000099 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3CCCC4=O)C(=O)OC)c5ccccc5)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F01 mock treatment -0.781 -0.793 -0.68 0.296 0.165 0.09 0.087 0.0800865233350813 0.0784553626017987 -0.2934 -0.4261 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F02 mock treatment 0.273 0.261 0.22 -0.235 -0.366 -0.2 0.24 0.233086523335081 0.228339138026185 0.144 0.3811 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F03 compound treatment -0.581 -0.593 -0.51 -0.5 -0.631 -0.35 -0.167 -0.173913476664919 -0.170371297253065 -0.5923 -0.9278 3131843 CMLD2_000100 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F04 compound treatment -0.107 -0.119 -0.1 -0.971 -1.1 -0.61 0.038 0.0310865233350813 0.0304533691652305 -0.3927 -0.6353 3010347 CMLD2_000101 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F05 compound treatment -0.103 -0.115 -0.1 0.023 -0.108 -0.06 0.037 0.0300865233350813 0.0294737366461168 -0.0741 -0.6247 3131844 CMLD2_000102 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCCc3ccc(F)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F06 compound treatment 0.24 0.228 0.2 -0.029 -0.16 -0.09 0.217 0.210086523335081 0.205807590086571 0.1805 0.6076 3131845 CMLD2_000103 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F07 compound treatment -1.222 -1.23 -1.06 0.586 0.455 0.25 0.25 0.243086523335081 0.238135463217321 -0.3264 -0.2939 3011245 CMLD2_000104 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F08 compound treatment -0.015 -0.0269 -0.02 0.0 -0.131 -0.07 -0.033 -0.0399134766649187 -0.0391005396918377 -0.0776 -0.909 3010203 CMLD2_000105 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F09 mock treatment -0.68 -0.692 -0.59 0.414 0.283 0.16 0.037 0.0300865233350813 0.0294737366461168 -0.2342 -0.3823 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F10 mock treatment 0.333 0.321 0.27 0.214 0.0832 0.05 -0.286 -0.292913476664919 -0.286947567027588 0.0194 0.0485 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F11 compound treatment 0.953 0.941 0.8 1.553 1.42 0.62 0.579 0.572086523335081 0.560434562005708 1.1475 0.988 3011246 CMLD2_000106 C[C@@]12CCC3C(CCc4cc(OCC5CO5)ccc34)C2CC[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F12 compound treatment 0.225 0.213 0.18 0.455 0.324 0.18 -0.406 -0.412913476664919 -0.404503469321224 -0.0249 -0.052 3011247 CMLD2_000107 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(cc3)c4ccco4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6ccc(cc6)c7ccco7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F13 compound treatment -0.143 -0.155 -0.13 -0.5 -0.631 -0.35 -0.435 -0.441913476664919 -0.432912812375519 -0.5277 -0.9235 3131846 CMLD2_000108 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F14 compound treatment -1.172 -1.18 -1.01 0.0 -0.131 -0.07 14.208 14.2010865233351 2.0195637501196 0.5398 0.2388 3011248 CMLD2_000109 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F15 compound treatment -0.533 -0.545 -0.47 -0.312 -0.443 -0.24 0.16 0.153086523335081 0.149968536497094 -0.3237 -0.5915 1946418 CMLD2_000110 Fc1ccc(cc1)C(=O)/C=C/c2ccc3OCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F16 compound treatment -0.778 -0.79 -0.68 -0.516 -0.647 -0.36 0.774 0.767086523335081 0.751462903232867 -0.1625 -0.1516 3011250 CMLD2_000111 OC(CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)C4=CCCCC4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F17 mock treatment -1.083 -1.09 -0.94 0.333 0.202 0.11 0.192 0.185086523335081 0.18131677710873 -0.3713 -0.3867 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F18 mock treatment -0.269 -0.281 -0.24 0.296 0.165 0.09 -0.385 -0.391913476664919 -0.383931186419838 -0.3076 -0.6659 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F19 compound treatment 0.571 0.559 0.48 0.069 -0.0618 -0.03 -0.16 -0.166913476664919 -0.163513869619269 0.1619 0.3197 3131847 CMLD2_000112 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F20 compound treatment 0.083 0.0711 0.06 0.0 -0.131 -0.07 0.667 0.660086523335081 0.646642223687708 0.3667 0.5612 3131848 CMLD2_000113 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1)c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F21 compound treatment -1.2 -1.21 -1.04 0.393 0.262 0.14 0.448 0.441086523335081 0.432102702001821 -0.2651 -0.2342 3011251 CMLD2_000114 CN1CCc2nc(CO)c(CO)cc2C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F22 compound treatment 0.0 -0.0119 -0.01 -0.034 -0.165 -0.09 0.304 0.297086523335081 0.291035619249458 0.1096 0.3591 3131849 CMLD2_000115 COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F23 compound treatment -0.057 -0.0689 -0.06 0.257 0.126 0.07 -0.87 -0.876913476664919 -0.859052958189951 -0.4897 -0.5669 3011252 CMLD2_000116 C[C@@H]1CC[C@@H]2N([C@H]1c3cccc(c3)N4CCOCC4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6cccc(c6)N7CCOCC7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 F24 compound treatment 0.282 0.27 0.23 0.341 0.21 0.12 0.158 0.151086523335081 0.148009271458867 0.2859 0.9596 3131850 CMLD2_000117 CCN1C(=C([C@H](N2C(=O)[C@]3(O[C@]21[C@H]4[C@@H]3C(=O)N(C)C4=O)C(=O)OC)c5ccccc5)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G01 compound treatment 0.3 0.288 0.25 0.448 0.317 0.18 0.136 0.129086523335081 0.126457356038367 0.3165 0.9656 3131851 CMLD2_000118 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCN3CCOCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G02 compound treatment -0.914 -0.926 -0.79 -0.485 -0.616 -0.34 -0.241 -0.247913476664919 -0.242864103667474 -0.7938 -0.8866 3131852 CMLD2_000119 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G03 mock treatment 0.345 0.333 0.28 0.757 0.626 0.35 0.036 0.0290865233350813 0.0284941041270032 0.3807 0.8477 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G04 mock treatment 0.167 0.155 0.13 0.718 0.587 0.32 0.31 0.303086523335081 0.296913414364139 0.4354 0.9477 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G05 compound treatment -0.676 -0.688 -0.59 0.0 -0.131 -0.07 -0.871 -0.877913476664919 -0.860032590709065 -0.8779 -0.8405 3011253 CMLD2_000120 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G06 compound treatment -0.367 -0.379 -0.32 -0.325 -0.456 -0.25 -0.034 -0.0409134766649187 -0.0400801722109513 -0.3556 -0.8625 3131853 CMLD2_000121 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G07 compound treatment -0.5 -0.512 -0.44 0.059 -0.0718 -0.04 0.143 0.136086523335081 0.133314783672162 -0.1986 -0.4325 3011254 CMLD2_000122 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OC2CC(CCC3CC(=NO3)CC)OC4(CCCC(COC(=O)NCCC(C)C)O4)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G08 compound treatment -0.273 -0.285 -0.24 -0.258 -0.389 -0.21 0.0 -0.00691347666491874 -0.00677266656108768 -0.2686 -0.8268 3131854 CMLD2_000123 Cc1ccc(cc1)S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G09 compound treatment 0.259 0.247 0.21 0.114 -0.0168 -0.01 0.25 0.243086523335081 0.238135463217321 0.2541 0.7979 3131855 CMLD2_000124 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)N3CCCCC3)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G10 compound treatment -0.357 -0.369 -0.32 -0.191 -0.322 -0.18 0.192 0.185086523335081 0.18131677710873 -0.1801 -0.4447 3011255 CMLD2_000125 O[C@H]1C=C(C=C)C2(OCCCO2)[C@H]3O[C@H]31 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G11 compound treatment -0.097 -0.109 -0.09 0.286 0.155 0.09 -0.207 -0.213913476664919 -0.20955659801761 -0.1252 -0.5115 3011256 CMLD2_000126 OC(CCc1ccccc1)C2=CCCOC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G12 compound treatment 0.318 0.306 0.26 -0.158 -0.289 -0.16 0.438 0.431086523335081 0.422306376810685 0.3028 0.5802 3131856 CMLD2_000127 C[C@H]1OC=C2[C@H](O)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5OC(C)[C@@H]([C@H]14)C6=C5[C@H](OC(=O)C)[C@H]7O[C@H]7C6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G13 compound treatment 0.45 0.438 0.37 0.741 0.61 0.34 0.538 0.531086523335081 0.520269628722049 0.7114 0.982 3011257 CMLD2_000128 C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G14 compound treatment -0.733 -0.745 -0.64 -0.741 -0.872 -0.48 -0.182 -0.188913476664919 -0.185065785039769 -0.7527 -0.9182 3131857 CMLD2_000129 CC/C=C\CCC(OC(=O)c1ccc(Br)cc1)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G15 compound treatment -0.355 -0.367 -0.31 0.781 0.65 0.36 0.2 0.193086523335081 0.18915383726164 0.1355 0.2642 3011258 CMLD2_000130 CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G16 mock treatment -0.029 -0.0409 -0.03 0.5 0.369 0.2 0.655 0.648086523335081 0.634886633458344 0.4642 0.6951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G17 compound treatment 0.133 0.121 0.1 0.316 0.185 0.1 -1.481 -1.48791347666492 -1.45760842736838 -0.7227 -0.4933 3131858 CMLD2_000131 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G18 compound treatment -0.059 -0.0709 -0.06 -0.25 -0.381 -0.21 -0.769 -0.775913476664919 -0.760110073759474 -0.5953 -0.7526 3131859 CMLD2_000132 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G19 mock treatment 0.28 0.268 0.23 0.143 0.0122 0.01 0.433 0.426086523335081 0.417408214215117 0.3773 0.7921 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G20 mock treatment 0.24 0.228 0.2 0.667 0.536 0.3 -0.857 -0.863913476664919 -0.846317735441474 -0.2049 -0.2233 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G21 compound treatment 0.536 0.524 0.45 -0.294 -0.425 -0.23 -0.931 -0.937913476664919 -0.918810541855883 -0.4073 -0.3883 3011259 CMLD2_000133 CN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G22 compound treatment 0.225 0.213 0.18 -0.118 -0.249 -0.14 -0.259 -0.265913476664919 -0.260497489011519 -0.1246 -0.3596 3131977 CMLD2_000134 COC(=O)C1=C2N(Cc3ccccc3)C(=C([C@H](N2C(=O)[C@@](O)(C1)C(=O)OC)c4ccccc4)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G23 compound treatment 0.321 0.309 0.26 0.061 -0.0698 -0.04 0.3 0.293086523335081 0.287117089173003 0.2961 0.755 3011260 CMLD2_000135 C[C@H]1CC[C@@H]2N([C@@H]1c3cccc(CC=C)c3)C(=O)[C@@H]4CC[C@H](C)[C@H](N4C2=O)c5cccc(CC=C)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 G24 compound treatment 0.628 0.616 0.53 0.467 0.336 0.19 0.395 0.388086523335081 0.380182178488799 0.6309 0.9337 3131978 CMLD2_000136 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C(C[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c4ccccc4)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H01 compound treatment 0.121 0.109 0.09 0.241 0.11 0.06 0.207 0.200086523335081 0.196011264895435 0.2022 0.8968 3131979 CMLD2_000137 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H02 compound treatment 0.0 -0.0119 -0.01 -0.933 -1.06 -0.59 -0.774 -0.780913476664919 -0.765008236355042 -0.787 -0.8156 3131980 CMLD2_000138 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H03 mock treatment -0.2 -0.212 -0.18 0.029 -0.102 -0.06 0.394 0.387086523335081 0.379202545969685 0.0819 0.193 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H04 mock treatment 0.074 0.0621 0.05 0.634 0.503 0.28 0.065 0.0580865233350813 0.0569034471812987 0.2241 0.776 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H05 compound treatment 0.424 0.412 0.35 0.135 0.00419 0.0 -0.067 -0.0739134766649187 -0.0724080453417013 0.163 0.453 3011261 CMLD2_000139 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H06 compound treatment 0.593 0.581 0.5 -0.824 -0.955 -0.53 0.219 0.212086523335081 0.207766855124799 0.1022 0.1355 3131981 CMLD2_000140 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H07 compound treatment 0.32 0.308 0.26 0.233 0.102 0.06 0.292 0.285086523335081 0.279280029020094 0.346 0.8915 3422360 CMLD2_000141 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H08 compound treatment 0.043 0.0311 0.03 -0.031 -0.162 -0.09 0.207 0.200086523335081 0.196011264895435 0.0769 0.3543 3010278 CMLD2_000142 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H09 compound treatment 0.216 0.204 0.17 0.088 -0.0428 -0.02 0.2 0.193086523335081 0.18915383726164 0.1963 0.7596 3011262 CMLD2_000143 CON(C)C(=O)c1nnc2c3ccccc3[nH]c2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H10 compound treatment -0.219 -0.231 -0.2 0.378 0.247 0.14 -0.514 -0.520913476664919 -0.510303781385497 -0.3297 -0.5847 3011263 CMLD2_000144 C/C=C/C1=C(CO)C(=O)[C@@H]2O[C@@H]2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H11 compound treatment 0.686 0.674 0.58 0.529 0.398 0.22 -0.375 -0.381913476664919 -0.374134861228701 0.2438 0.3379 3011264 CMLD2_000145 CCOC(=O)CC(CC(=O)C)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H12 compound treatment -0.089 -0.101 -0.09 0.194 0.0632 0.03 0.133 0.126086523335081 0.123518458481026 0.0417 0.2695 3131982 CMLD2_000146 CCOC(=O)C1=NO[C@@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@H]42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H13 compound treatment -0.267 -0.279 -0.24 0.237 0.106 0.06 0.214 0.207086523335081 0.20286869252923 0.0133 0.0419 3011265 CMLD2_000147 OC(C1CCCCC1)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H14 compound treatment 0.462 0.45 0.38 0.71 0.579 0.32 -0.312 -0.318913476664919 -0.312418012524542 0.2266 0.3841 3011266 CMLD2_000148 OC(C1=CCCCC1=O)c2ccc(cc2)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H15 compound treatment -0.297 -0.309 -0.26 -0.667 -0.798 -0.44 0.135 0.128086523335081 0.125477723519253 -0.3346 -0.6324 3131983 CMLD2_000149 CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H16 compound treatment 0.37 0.358 0.31 0.571 0.44 0.24 0.4 0.393086523335081 0.385080341084367 0.5396 0.9831 3011267 CMLD2_000150 COCOc1ccc(Br)cc1C(=O)[C@@H]2O[C@H]2c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H17 compound treatment 0.219 0.207 0.18 0.289 0.158 0.09 0.088 0.0810865233350813 0.0794349951209123 0.1986 0.9328 3131984 CMLD2_000151 C[C@@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]42[C@H]5O[C@H](C)[C@@H]([C@@H]14)C6=C5[C@@H](O)[C@H]7O[C@H]7C6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H18 compound treatment 0.231 0.219 0.19 -0.258 -0.389 -0.21 0.029 0.0220865233350813 0.0216366764932078 -0.0034 -0.0118 3011268 CMLD2_000152 COc1ccc(C#C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H19 mock treatment 0.182 0.17 0.15 0.808 0.677 0.37 0.25 0.243086523335081 0.238135463217321 0.4375 0.9373 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H20 mock treatment 1.12 1.11 0.9 -0.571 -0.702 -0.39 -0.111 -0.117913476664919 -0.115511876182701 0.2267 0.2306 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H21 compound treatment 0.781 0.769 0.66 0.758 0.627 0.35 0.462 0.455086523335081 0.445817557269412 0.8372 0.9658 3131985 CMLD2_000153 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C)C4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H22 compound treatment 0.065 0.0531 0.05 0.543 0.412 0.23 -0.286 -0.292913476664919 -0.286947567027588 -0.0079 -0.0215 3131715 CMLD2_000154 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]([C@@H]3C(=O)c5ccccc5)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H23 compound treatment -0.921 -0.933 -0.8 -2.175 -2.31 -1.27 -1.463 -1.46991347666492 -1.43997504202434 -2.0276 -0.974 3011247 CMLD2_000155 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(cc3)c4ccco4)C(=O)[C@@H]5CC[C@@H](C)[C@@H](N5C2=O)c6ccc(cc6)c7ccco7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 H24 compound treatment 0.561 0.549 0.47 0.325 0.194 0.11 0.211 0.204086523335081 0.19992979497189 0.4485 0.86 3131986 CMLD2_000156 COC(=O)C1=C(C)N(Cc2ccccc2)c3c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n3[C@@H]1c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I01 compound treatment -0.393 -0.405 -0.35 0.061 -0.0698 -0.04 0.15 0.143086523335081 0.140172211305958 -0.1412 -0.3761 3131987 CMLD2_000157 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I02 compound treatment 0.08 0.0681 0.06 -0.871 -1.0 -0.55 -0.905 -0.911913476664919 -0.893340096358928 -0.8018 -0.7617 3011269 CMLD2_000158 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3cccc4ccccc34)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I03 compound treatment 0.5 0.488 0.42 0.892 0.761 0.42 -0.8 -0.806913476664919 -0.790478681851996 0.0275 0.0278 3131988 CMLD2_000159 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I04 compound treatment 0.417 0.405 0.35 0.219 0.0882 0.05 0.207 0.200086523335081 0.196011264895435 0.3413 0.8511 3011270 CMLD2_000160 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I05 mock treatment 0.593 0.581 0.5 -1.0 -1.13 -0.62 -0.042 -0.0489134766649187 -0.0479172323638604 -0.1016 -0.127 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I06 mock treatment 0.034 0.0221 0.02 0.3 0.169 0.09 0.483 0.476086523335081 0.466389840170798 0.3342 0.702 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I07 compound treatment 0.484 0.472 0.4 0.857 0.726 0.4 -0.167 -0.173913476664919 -0.170371297253065 0.3664 0.6167 3422373 CMLD2_000161 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I08 compound treatment 0.143 0.131 0.11 0.515 0.384 0.21 -0.577 -0.583913476664919 -0.572020630089656 -0.1429 -0.2304 3011271 CMLD2_000162 COC(=O)NC/C=C\c1nc(CCCO)co1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I09 compound treatment -0.433 -0.445 -0.38 0.286 0.155 0.09 0.0 -0.00691347666491874 -0.00677266656108768 -0.174 -0.4462 3131989 CMLD2_000163 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I10 compound treatment 0.457 0.445 0.38 -0.059 -0.19 -0.1 0.167 0.160086523335081 0.15682596413089 0.2497 0.5879 3011272 CMLD2_000164 CO[C@@H]1[C@@H](C)/C(=C\CC(=O)OC)/c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I11 compound treatment 0.0 -0.0119 -0.01 0.114 -0.0168 -0.01 -0.24 -0.246913476664919 -0.24188447114836 -0.1509 -0.6227 3131990 CMLD2_000165 CC(=NOCc1ccc(cc1)c2cc(no2)c3ccccc3)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I12 compound treatment 0.178 0.166 0.14 0.441 0.31 0.17 -0.074 -0.0809134766649187 -0.0792654729754967 0.1352 0.5722 3131991 CMLD2_000166 COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H]1O[C@H](CO)[C@@H](O)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I13 compound treatment -0.774 -0.786 -0.67 0.0 -0.131 -0.07 0.182 0.175086523335081 0.171520451917594 -0.3307 -0.4742 3011273 CMLD2_000167 C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I14 compound treatment -0.1 -0.112 -0.1 0.278 0.147 0.08 -0.2 -0.206913476664919 -0.202699170383815 -0.1253 -0.5255 3131992 CMLD2_000168 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#Cc3ccccc3)cc2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I15 compound treatment 0.382 0.37 0.32 0.152 0.0212 0.01 -1.136 -1.14291347666492 -1.11963520827418 -0.4569 -0.3927 3011274 CMLD2_000169 CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I16 mock treatment 0.438 0.426 0.36 0.469 0.338 0.19 0.208 0.201086523335081 0.196990897414549 0.432 0.9507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I17 compound treatment 0.519 0.507 0.43 -0.2 -0.331 -0.18 -0.238 -0.244913476664919 -0.239925206110133 0.0063 0.0119 3131993 CMLD2_000170 C[C@H]1OC=C2[C@H](O)C3O[C@@H]3/C(=N\OCc4ccccc4)/[C@@]52[C@H]6OC(C)[C@@H](C15)C7=C6[C@H](O)[C@H]8O[C@H]8C7=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I18 compound treatment -0.485 -0.497 -0.42 0.297 0.166 0.09 0.481 0.474086523335081 0.464430575132571 0.0759 0.1193 3011312 CMLD2_000171 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I19 compound treatment 0.389 0.377 0.32 -1.833 -1.96 -1.09 -0.038 -0.0449134766649187 -0.0439987022874059 -0.4658 -0.4111 3131989 CMLD2_000172 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I20 compound treatment 0.276 0.264 0.23 0.143 0.0122 0.01 0.25 0.243086523335081 0.238135463217321 0.2718 0.8279 3011257 CMLD2_000173 C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I21 mock treatment -0.038 -0.0499 -0.04 -0.032 -0.163 -0.09 0.414 0.407086523335081 0.398795196351958 0.1537 0.3739 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I22 mock treatment -0.545 -0.557 -0.48 0.364 0.233 0.13 0.304 0.297086523335081 0.291035619249458 -0.0325 -0.0567 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I23 compound treatment 0.692 0.68 0.58 0.116 -0.0148 -0.01 0.296 0.289086523335081 0.283198559096549 0.4945 0.7645 3132111 CMLD2_000174 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(NC(=O)C)cc3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5ccc(NC(=O)C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 I24 compound treatment 0.333 0.321 0.27 0.485 0.354 0.2 0.731 0.724086523335081 0.70933870491098 0.6811 0.8672 3131703 CMLD2_000175 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C5=O)c6ccccc6)C(=O)OC)N([C@@H]1c7ccccc7)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J01 compound treatment 0.208 0.196 0.17 0.536 0.405 0.22 0.091 0.0840865233350813 0.0823738926782532 0.2737 0.9384 3132112 CMLD2_000176 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J02 compound treatment -1.281 -1.29 -1.11 1.824 1.69 0.67 -0.72 -0.726913476664919 -0.712108080322906 -0.6608 -0.4474 3011347 CMLD2_000177 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J03 compound treatment -0.103 -0.115 -0.1 0.464 0.333 0.18 -0.04 -0.0469134766649187 -0.0459579673256331 0.0231 0.1079 3132113 CMLD2_000178 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J04 compound treatment -1.25 -1.26 -1.08 -1.379 -1.51 -0.83 0.429 0.422086523335081 0.413489684138662 -0.866 -0.6076 3132114 CMLD2_000179 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J05 mock treatment -1.12 -1.13 -0.97 -0.735 -0.866 -0.48 0.379 0.372086523335081 0.36450805818298 -0.6246 -0.5481 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J06 mock treatment -0.038 -0.0499 -0.04 0.387 0.256 0.14 0.125 0.118086523335081 0.115681398328117 0.1239 0.66 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J07 compound treatment -0.172 -0.184 -0.16 0.444 0.313 0.17 -0.111 -0.117913476664919 -0.115511876182701 -0.0575 -0.2206 3011348 CMLD2_000180 CC(C)C[C@H](NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45)C(=O)NCC(c6ccccc6)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J08 compound treatment -0.208 -0.22 -0.19 -0.174 -0.305 -0.17 0.2 0.193086523335081 0.18915383726164 -0.0966 -0.3062 3132115 CMLD2_000181 CO[C@H]1C[C@@H]2C[C@H](CC(CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)/C=C/CC(C)C)O2)OC(=O)\C=C/CCc4coc(\C=C/CNC(=O)OC)n4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J09 compound treatment 0.16 0.148 0.13 0.091 -0.0398 -0.02 -0.125 -0.131913476664919 -0.129226731450292 -0.0142 -0.0778 3011349 CMLD2_000182 C[C@@H]1CC[C@@H]2N(C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J10 compound treatment 0.3 0.288 0.25 0.448 0.317 0.18 -0.318 -0.324913476664919 -0.318295807639224 0.0597 0.1359 3132116 CMLD2_000183 CO[C@@H](C(C)C)[C@@H](C)C1OC(=O)CC1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J11 compound treatment 0.838 0.826 0.71 0.159 0.0282 0.02 0.318 0.311086523335081 0.304750474517049 0.5928 0.7704 3132117 CMLD2_000184 COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@](Oc3ccccc3C1=O)(C(=O)OC)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J12 compound treatment 0.179 0.167 0.14 0.14 0.00919 0.01 0.538 0.531086523335081 0.520269628722049 0.3858 0.7151 3011350 CMLD2_000185 CC(=NOCc1cccc(c1)c2cc(no2)c3ccccc3)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J13 compound treatment 0.065 0.0531 0.05 -0.259 -0.39 -0.22 -0.13 -0.136913476664919 -0.13412489404586 -0.1756 -0.6811 3132118 CMLD2_000186 CC(C)C(=O)N[C@@H]1CCCN1C(=O)/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J14 compound treatment -1.4 -1.41 -1.21 0.95 0.819 0.45 0.37 0.363086523335081 0.355691365510958 -0.2303 -0.1722 3011352 CMLD2_000187 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C=C)cc2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J15 compound treatment 0.438 0.426 0.36 0.162 0.0312 0.02 -0.72 -0.726913476664919 -0.712108080322906 -0.1908 -0.2385 3132119 CMLD2_000188 CO[C@H](CO)COc1ccc(OC)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J16 compound treatment -0.222 -0.234 -0.2 0.636 0.505 0.28 0.259 0.252086523335081 0.246952155889344 0.1883 0.4452 3011353 CMLD2_000189 Oc1ccccc1C(=O)/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J17 compound treatment -0.192 -0.204 -0.17 0.395 0.264 0.15 0.0 -0.00691347666491874 -0.00677266656108768 -0.0203 -0.0891 3132120 CMLD2_000190 CC(=NOCc1ccc(cc1)c2cn(nn2)[C@@H]3COC[C@H]3O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J18 compound treatment -0.917 -0.929 -0.79 0.0 -0.131 -0.07 -0.536 -0.542913476664919 -0.531855696805997 -0.8074 -0.8422 3011354 CMLD2_000191 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J19 compound treatment -0.37 -0.382 -0.33 0.172 0.0412 0.02 -0.448 -0.454913476664919 -0.445648035123997 -0.4327 -0.7825 3132121 CMLD2_000192 C[C@@H]1CC[C@@H]2N(CC(COCC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J20 compound treatment -0.304 -0.316 -0.27 0.32 0.189 0.1 0.25 0.243086523335081 0.238135463217321 0.0419 0.1118 3011355 CMLD2_000193 CC(C)CCN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J21 mock treatment 0.143 0.131 0.11 0.071 -0.0598 -0.03 -1.519 -1.52591347666492 -1.4948344630947 -0.8174 -0.5451 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J22 mock treatment 0.462 0.45 0.38 0.371 0.24 0.13 0.333 0.326086523335081 0.319444962303753 0.4833 0.9339 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J23 compound treatment 0.314 0.302 0.26 -0.857 -0.988 -0.55 -0.045 -0.0519134766649187 -0.0508561299212013 -0.1954 -0.3224 3132122 CMLD2_000194 C[C@@H]1CC[C@@H]2N([C@H]1c3cccc(Br)c3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5cccc(c5)N6CCOCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 J24 compound treatment -0.229 -0.241 -0.21 -0.569 -0.7 -0.39 0.324 0.317086523335081 0.31062826963173 -0.1629 -0.3032 3132123 CMLD2_000195 CCC(=O)[C@@]1(O[C@@]23[C@H]4[C@@H]1CCOC4=O)C(=O)N3[C@@H](C(=C(C)N2Cc5ccccc5)C(=O)OC)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K01 compound treatment -0.522 -0.534 -0.46 -0.409 -0.54 -0.3 0.0 -0.00691347666491874 -0.00677266656108768 -0.4397 -0.8062 3132124 CMLD2_000196 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K02 compound treatment -1.143 -1.15 -0.99 -0.182 -0.313 -0.17 -1.588 -1.59491347666492 -1.56242910691354 -1.572 -0.8468 3011357 CMLD2_000197 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K03 compound treatment -0.423 -0.435 -0.37 0.194 0.0632 0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.1984 -0.5312 3132125 CMLD2_000198 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K04 compound treatment -0.793 -0.805 -0.69 -0.457 -0.588 -0.32 -0.742 -0.748913476664919 -0.733659995743406 -1.0085 -0.954 3132126 CMLD2_000199 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCCc6ccc(F)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K05 compound treatment 0.355 0.343 0.29 0.289 0.158 0.09 -0.469 -0.475913476664919 -0.466220318025383 -0.0493 -0.0884 3011359 CMLD2_000200 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K06 compound treatment -0.321 -0.333 -0.28 -0.444 -0.575 -0.32 -0.042 -0.0489134766649187 -0.0479172323638604 -0.3754 -0.8746 3132127 CMLD2_000201 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K07 mock treatment -0.455 -0.467 -0.4 -0.086 -0.217 -0.12 0.167 0.160086523335081 0.15682596413089 -0.2091 -0.4696 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K08 mock treatment 0.476 0.464 0.4 0.55 0.419 0.23 -0.034 -0.0409134766649187 -0.0400801722109513 0.3397 0.7365 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K09 compound treatment -0.407 -0.419 -0.36 0.6 0.469 0.26 -0.485 -0.491913476664919 -0.481894438331201 -0.3353 -0.5127 3011360 CMLD2_000202 COc1cccc(c1)[C@H](O)Cn2cc(nn2)c3ccc(CON=C(C)C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K10 compound treatment 0.091 0.0791 0.07 0.256 0.125 0.07 0.645 0.638086523335081 0.625090308267208 0.4399 0.6955 3132128 CMLD2_000203 Cc1ccc2[nH]c3nc(CCCn4ccnc4c5ccccc5)nnc3c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K11 compound treatment -0.267 -0.279 -0.24 0.207 0.0762 0.04 0.103 0.0960865233350812 0.0941294829076168 -0.059 -0.2272 3011361 CMLD2_000204 COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@@H](O1)c2c(OC)c(OC)c(C)c(OC)c2OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K12 compound treatment -0.442 -0.454 -0.39 0.341 0.21 0.12 -0.689 -0.695913476664919 -0.681739472230383 -0.5506 -0.6943 3132129 CMLD2_000205 C[C@H]1OC=C2[C@H](OC(=O)C)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5OC(C)[C@@H]([C@H]14)C6=C5[C@H](O)[C@H]7O[C@H]7C6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K13 compound treatment -0.731 -0.743 -0.64 -0.143 -0.274 -0.15 -0.167 -0.173913476664919 -0.170371297253065 -0.5525 -0.8187 3011362 CMLD2_000206 CO[C@H]1C[C@@H]2C[C@H](O)CC(CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)/C=C/CC(C)C)O2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K14 compound treatment -0.487 -0.499 -0.43 -0.5 -0.631 -0.35 -0.156 -0.162913476664919 -0.159595339542815 -0.5397 -0.941 3011258 CMLD2_000207 CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K15 mock treatment -1.0 -1.01 -0.87 -0.2 -0.331 -0.18 -1.033 -1.03991347666492 -1.01873305880547 -1.1933 -0.8845 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K16 mock treatment -0.118 -0.13 -0.11 0.289 0.158 0.09 0.192 0.185086523335081 0.18131677710873 0.091 0.396 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K17 compound treatment -0.537 -0.549 -0.47 -0.161 -0.292 -0.16 -0.686 -0.692913476664919 -0.678800574673042 -0.756 -0.8991 3132248 CMLD2_000208 CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C53OCCCO5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K18 compound treatment 0.148 0.136 0.12 0.561 0.43 0.24 -0.077 -0.0839134766649187 -0.0822043705328377 0.157 0.5664 3011363 CMLD2_000209 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K19 compound treatment -0.103 -0.115 -0.1 0.212 0.0812 0.04 0.036 0.0290865233350813 0.0284941041270032 -0.0144 -0.1285 3132249 CMLD2_000210 C[C@@H]1CC[C@@H]2N(CC(COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K20 compound treatment -0.692 -0.704 -0.6 0.0 -0.131 -0.07 0.231 0.224086523335081 0.219522445354162 -0.2625 -0.4071 3011399 CMLD2_000211 CCCCc1nc2CCN(CCC(C)C)Cc2c3CO[C@@H](C)Cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K21 compound treatment -0.407 -0.419 -0.36 0.571 0.44 0.24 -0.226 -0.232913476664919 -0.228169615880769 -0.1981 -0.4047 3132250 CMLD2_000212 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C4=O)c5ccccc5)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K22 compound treatment 0.188 0.176 0.15 -0.194 -0.325 -0.18 0.343 0.336086523335081 0.329241287494889 0.1734 0.4291 3011400 CMLD2_000213 C[C@@H]1CC[C@H](N[C@H]1c2ccc(cc2)c3ccco3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K23 mock treatment -0.441 -0.453 -0.39 0.156 0.0252 0.01 0.375 0.368086523335081 0.360589528106526 -0.0074 -0.0139 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 K24 mock treatment -0.462 -0.474 -0.41 -0.5 -0.631 -0.35 0.139 0.132086523335081 0.129396253595708 -0.3605 -0.6555 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L01 compound treatment 0.172 0.16 0.14 0.526 0.395 0.22 0.568 0.561086523335081 0.549658604295458 0.5225 0.8606 3132251 CMLD2_000214 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L02 compound treatment 1.077 1.07 0.88 0.0 -0.131 -0.07 0.464 0.457086523335081 0.447776822307639 0.7239 0.7323 3132252 CMLD2_000215 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L03 compound treatment 0.029 0.0171 0.01 0.206 0.0752 0.04 0.419 0.412086523335081 0.403693358947526 0.2655 0.6538 3011402 CMLD2_000216 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L04 compound treatment -0.357 -0.369 -0.32 0.222 0.0912 0.05 -0.355 -0.361913476664919 -0.354542210846428 -0.3577 -0.7496 3132253 CMLD2_000217 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L05 compound treatment 0.222 0.21 0.18 -0.729 -0.86 -0.48 0.129 0.122086523335081 0.119599928404571 -0.1015 -0.1946 3132254 CMLD2_000218 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L06 compound treatment -1.192 -1.2 -1.03 -1.395 -1.53 -0.84 -1.033 -1.03991347666492 -1.01873305880547 -1.6693 -0.9961 3011403 CMLD2_000219 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L07 mock treatment 0.0 -0.0119 -0.01 0.407 0.276 0.15 -0.04 -0.0469134766649187 -0.0459579673256331 0.0557 0.3489 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L08 mock treatment 0.286 0.274 0.23 -0.135 -0.266 -0.15 0.533 0.526086523335081 0.51537146612648 0.3481 0.5951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L09 compound treatment 0.4 0.388 0.33 -1.387 -1.52 -0.84 -0.242 -0.248913476664919 -0.243843736186588 -0.4334 -0.4639 3132255 CMLD2_000220 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L10 compound treatment -0.838 -0.85 -0.73 0.071 -0.0598 -0.03 -0.061 -0.0679134766649187 -0.0665302502270195 -0.4771 -0.6531 3132256 CMLD2_000221 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(C)c(C)cc45)CCCc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L11 compound treatment 0.077 0.0651 0.06 -0.143 -0.274 -0.15 -0.361 -0.367913476664919 -0.36042000596111 -0.2633 -0.6668 3011404 CMLD2_000222 CCOC(=O)C1=NO[C@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@H]42 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L12 compound treatment 0.482 0.47 0.4 0.024 -0.107 -0.06 0.359 0.352086523335081 0.344915407800708 0.3972 0.7452 3011405 CMLD2_000223 OC(CCc1ccccc1)C2=CCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L13 compound treatment 0.207 0.195 0.17 -0.062 -0.193 -0.11 0.091 0.0840865233350813 0.0823738926782532 0.0824 0.3841 3132257 CMLD2_000224 OC(CCc1ccccc1)C23OC3CCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L14 compound treatment 0.103 0.0911 0.08 0.483 0.352 0.19 -0.051 -0.0579134766649187 -0.0567339250358831 0.1246 0.5737 3132258 CMLD2_000225 CCCNC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L15 mock treatment -0.333 -0.345 -0.29 0.6 0.469 0.26 -0.182 -0.188913476664919 -0.185065785039769 -0.1274 -0.2935 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L16 mock treatment 0.097 0.0851 0.07 0.432 0.301 0.17 0.152 0.145086523335081 0.142131476344185 0.2202 0.9546 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L17 compound treatment 0.219 0.207 0.18 0.325 0.194 0.11 -0.2 -0.206913476664919 -0.202699170383815 0.0472 0.1628 3011407 CMLD2_000226 C[C@H]1CC[C@@H]2N([C@@H]1c3ccccc3)C(=O)[C@@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L18 compound treatment -0.041 -0.0529 -0.05 0.029 -0.102 -0.06 0.0 -0.00691347666491874 -0.00677266656108768 -0.0625 -0.8621 3132259 CMLD2_000227 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L19 compound treatment 0.107 0.0951 0.08 0.343 0.212 0.12 0.25 0.243086523335081 0.238135463217321 0.2522 0.9083 3132260 CMLD2_000228 C[C@@H]1CC[C@@H]2N(CC(CN3C(=O)c4ccccc4C3=O)OC2=O)[C@H]1c5ccc(Br)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L20 compound treatment 0.323 0.311 0.27 0.595 0.464 0.26 0.758 0.751086523335081 0.735788782927048 0.7265 0.8823 3011408 CMLD2_000229 CC(C)CCN1CCc2nc(COc3ccccc3)c4C[C@H](C)OCc4c2C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L21 compound treatment -0.121 -0.133 -0.11 0.41 0.279 0.15 0.111 0.104086523335081 0.101966543060526 0.0824 0.3794 3132261 CMLD2_000230 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCCC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L22 compound treatment 0.409 0.397 0.34 0.805 0.674 0.37 0.353 0.346086523335081 0.339037612686026 0.6069 0.999 3011409 CMLD2_000231 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#CCN(C)C)cc2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L23 mock treatment 0.0 -0.0119 -0.01 -0.093 -0.224 -0.12 -0.825 -0.831913476664919 -0.814969494829837 -0.5478 -0.6645 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 L24 mock treatment -0.3 -0.312 -0.27 0.705 0.574 0.32 0.39 0.383086523335081 0.37528401589323 0.2459 0.4398 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M01 compound treatment -1.769 -1.78 -1.52 0.313 0.182 0.1 0.182 0.175086523335081 0.171520451917594 -0.722 -0.4702 3132262 CMLD2_000232 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc4ccccc34)O2)O1)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M02 compound treatment -0.069 -0.0809 -0.07 2.063 1.93 0.71 0.045 0.0380865233350813 0.0373107967990259 0.3921 0.5482 3132263 CMLD2_000233 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M03 compound treatment 0.206 0.194 0.17 0.184 0.0532 0.03 0.185 0.178086523335081 0.174459349474935 0.2135 0.8802 3011410 CMLD2_000234 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M04 compound treatment 0.303 0.291 0.25 0.097 -0.0338 -0.02 0.417 0.410086523335081 0.401734093909298 0.3649 0.7714 3132264 CMLD2_000235 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M05 compound treatment -0.028 -0.0399 -0.03 0.571 0.44 0.24 0.042 0.0350865233350813 0.034371899241685 0.1406 0.5669 3132265 CMLD2_000236 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M06 compound treatment 0.0 -0.0119 -0.01 0.471 0.34 0.19 -0.208 -0.214913476664919 -0.210536230536724 -0.0189 -0.0668 3011411 CMLD2_000237 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M07 compound treatment -0.969 -0.981 -0.84 -0.568 -0.699 -0.39 -0.571 -0.577913476664919 -0.566142834974974 -1.0341 -0.9547 3132266 CMLD2_000238 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccncc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M08 compound treatment 0.194 0.182 0.16 0.5 0.369 0.2 0.552 0.545086523335081 0.533984483989639 0.516 0.8709 3011412 CMLD2_000239 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M09 mock treatment -0.71 -0.722 -0.62 -0.091 -0.222 -0.12 0.0 -0.00691347666491874 -0.00677266656108768 -0.4311 -0.6849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M10 mock treatment 0.273 0.261 0.22 0.571 0.44 0.24 -0.727 -0.733913476664919 -0.718965507956701 -0.1457 -0.1842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M11 compound treatment -0.343 -0.355 -0.3 0.026 -0.105 -0.06 0.286 0.279086523335081 0.273402233905412 -0.0508 -0.1231 3132389 CMLD2_000240 COC(=O)C/C=C/[C@@H](C)[C@H]1O[C@H](CO)[C@@H](O)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M12 compound treatment -0.122 -0.134 -0.11 -0.5 -0.631 -0.35 -0.652 -0.658913476664919 -0.645493069023178 -0.64 -0.862 3011413 CMLD2_000241 O=C1CCCC(C1)C2=CCCCC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M13 mock treatment 0.13 0.118 0.1 0.219 0.0882 0.05 0.15 0.143086523335081 0.140172211305958 0.1674 0.9324 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M14 mock treatment -0.16 -0.172 -0.15 0.0 -0.131 -0.07 0.174 0.167086523335081 0.163683391764685 -0.0321 -0.1386 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M15 compound treatment -0.097 -0.109 -0.09 0.486 0.355 0.2 -0.435 -0.441913476664919 -0.432912812375519 -0.1904 -0.393 3132390 CMLD2_000242 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCCc2nc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M16 compound treatment -0.344 -0.356 -0.3 0.313 0.182 0.1 0.13 0.123086523335081 0.120579560923685 -0.0479 -0.14 3011415 CMLD2_000243 CCO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1cc(OC)cc([N+](=O)[O-])c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M17 mock treatment -0.56 -0.572 -0.49 -0.63 -0.761 -0.42 0.13 0.123086523335081 0.120579560923685 -0.4555 -0.6942 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M18 compound treatment 0.576 0.564 0.48 0.176 0.0452 0.02 0.345 0.338086523335081 0.331200552533117 0.4841 0.8266 3132391 CMLD2_000244 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCC2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M19 compound treatment 0.462 0.45 0.38 0.345 0.214 0.12 0.217 0.210086523335081 0.205807590086571 0.4094 0.9052 3132392 CMLD2_000245 C[C@@H]1CC[C@@H]2N(CC(Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M20 compound treatment 0.227 0.215 0.18 -0.148 -0.279 -0.15 0.391 0.384086523335081 0.376263648412344 0.2345 0.5254 3011466 CMLD2_000246 COc1ccc(cc1)c2nc3CCN(CCC(C)C)Cc3c4CO[C@@H](C)Cc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M21 compound treatment -0.32 -0.332 -0.28 0.0 -0.131 -0.07 0.231 0.224086523335081 0.219522445354162 -0.0788 -0.2154 3132393 CMLD2_000247 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCOC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M22 compound treatment 0.345 0.333 0.28 0.647 0.516 0.29 0.241 0.234086523335081 0.229318770545299 0.4616 0.9952 3011467 CMLD2_000248 C[C@H]1CC[C@H](N[C@@H]1c2cccc(c2)N3CCCC3=O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M23 compound treatment -0.045 -0.0569 -0.05 0.15 0.0192 0.01 0.031 0.0240865233350813 0.023595941531435 -0.0083 -0.1512 3132394 CMLD2_000249 C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 M24 compound treatment 0.521 0.509 0.44 0.356 0.225 0.12 0.439 0.432086523335081 0.423286009329798 0.5676 0.9157 3132261 CMLD2_000250 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](CCCC4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N01 compound treatment -0.286 -0.298 -0.25 0.483 0.352 0.19 -1.0 -1.00691347666492 -0.986405185674724 -0.6042 -0.5825 3132395 CMLD2_000251 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N02 compound treatment 0.019 0.00713 0.01 -1.417 -1.55 -0.86 -0.2 -0.206913476664919 -0.202699170383815 -0.6074 -0.6909 3132396 CMLD2_000252 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N03 compound treatment 0.375 0.363 0.31 -0.118 -0.249 -0.14 -0.966 -0.972913476664919 -0.95309768002486 -0.4504 -0.4451 3011471 CMLD2_000253 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N04 compound treatment -0.667 -0.679 -0.58 0.029 -0.102 -0.06 -1.152 -1.15891347666492 -1.13530932858 -1.0231 -0.8016 3132397 CMLD2_000254 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N05 compound treatment -0.696 -0.708 -0.61 0.414 0.283 0.16 0.607 0.600086523335081 0.587864272540889 0.0803 0.0936 3011472 CMLD2_000255 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N06 compound treatment -0.731 -0.743 -0.64 0.103 -0.0278 -0.02 0.846 0.839086523335081 0.821996444609048 0.099 0.0953 3132398 CMLD2_000256 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4cccc(c4)C(F)(F)F)O3)O2)OC(=O)NCc5cccc6ccccc56 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N07 compound treatment -1.483 -1.49 -1.28 0.414 0.283 0.16 0.0 -0.00691347666491874 -0.00677266656108768 -0.6515 -0.5059 3132399 CMLD2_000257 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccc5OCOc5c4)O3)O2)OC(=O)NCc6cccc7ccccc67 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N08 compound treatment 0.567 0.555 0.47 -0.276 -0.407 -0.22 0.226 0.219086523335081 0.214624282758594 0.2682 0.4726 3011473 CMLD2_000258 Cc1ccc(cc1)S(=O)(=O)n2c3ccccc3c4nnc(nc24)C(=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N09 mock treatment 0.621 0.609 0.52 0.163 0.0322 0.02 0.156 0.149086523335081 0.14605000642064 0.3953 0.7304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N10 mock treatment 0.393 0.381 0.33 0.389 0.258 0.14 0.0 -0.00691347666491874 -0.00677266656108768 0.2666 0.7493 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N11 compound treatment 0.0 -0.0119 -0.01 -0.111 -0.242 -0.13 -0.16 -0.166913476664919 -0.163513869619269 -0.1774 -0.8392 3011475 CMLD2_000259 BrC1=CC(=C)[C@@H]2O[C@@H]2C31OCCCO3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N12 compound treatment 0.163 0.151 0.13 0.533 0.402 0.22 0.548 0.541086523335081 0.530065953913185 0.509 0.8639 3132400 CMLD2_000260 CCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N13 mock treatment 0.281 0.269 0.23 -0.094 -0.225 -0.12 0.091 0.0840865233350813 0.0823738926782532 0.1087 0.3964 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N14 mock treatment 0.143 0.131 0.11 0.571 0.44 0.24 0.3 0.293086523335081 0.287117089173003 0.371 0.9447 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N15 compound treatment 0.2 0.188 0.16 -1.286 -1.42 -0.78 0.261 0.254086523335081 0.248911420927571 -0.2155 -0.2574 3011477 CMLD2_000261 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N16 compound treatment -0.393 -0.405 -0.35 -0.387 -0.518 -0.29 -1.087 -1.09391347666492 -1.07163321483761 -0.9838 -0.8467 3132401 CMLD2_000262 CO[C@@H](C(C)C)[C@@H](C)C1OC1CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N17 compound treatment 0.161 0.149 0.13 0.154 0.0232 0.01 0.083 0.0760865233350813 0.0745368325253441 0.1241 0.8367 4845 CMLD2_000263 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5)cc(OC)cc3OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N18 compound treatment 0.31 0.298 0.25 0.122 -0.00881 0.0 -0.087 -0.0939134766649187 -0.092000695723974 0.0913 0.3366 3011479 CMLD2_000264 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2cc(OC)c(OC)c(OC)c2)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N19 compound treatment -0.226 -0.238 -0.2 -0.844 -0.975 -0.54 -0.44 -0.446913476664919 -0.437810974971088 -0.6812 -0.9417 3132403 CMLD2_000265 C[C@H]1CC[C@@H]2N(CC(COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N20 compound treatment -0.192 -0.204 -0.17 0.091 -0.0398 -0.02 -0.679 -0.685913476664919 -0.671943147039247 -0.5013 -0.7218 3011480 CMLD2_000266 C[C@H]1Cc2c(nc3CCN(CCOc4ccccc4)Cc3c2CO1)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N21 compound treatment 0.32 0.308 0.26 -0.069 -0.2 -0.11 0.138 0.131086523335081 0.128416621076594 0.1625 0.5188 3132404 CMLD2_000267 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N22 compound treatment 0.375 0.363 0.31 0.325 0.194 0.11 0.174 0.167086523335081 0.163683391764685 0.3357 0.9147 3011481 CMLD2_000268 C[C@@H]1CC[C@H](N[C@H]1c2ccc(NC(=O)C)cc2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N23 compound treatment 0.558 0.546 0.47 0.229 0.0982 0.05 0.64 0.633086523335081 0.620192145671639 0.659 0.8468 3132405 CMLD2_000269 COc1cccc(c1)[C@@H]2[C@@H](C)CC[C@@H]3N2C(=O)[C@H](C(C)C)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 N24 compound treatment 0.342 0.33 0.28 0.467 0.336 0.19 0.304 0.297086523335081 0.291035619249458 0.4383 0.9827 3131577 CMLD2_000270 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@@H]5[C@H]3C(=O)N(C)C5=O)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O01 compound treatment 0.143 0.131 0.11 -0.031 -0.162 -0.09 -1.083 -1.08991347666492 -1.06771468476116 -0.6033 -0.56 3132406 CMLD2_000271 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCc3cccc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O02 compound treatment -0.303 -0.315 -0.27 -1.5 -1.63 -0.9 -1.259 -1.26591347666492 -1.24013000812516 -1.3918 -0.8942 3132407 CMLD2_000272 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC(c4ccccc4)c5ccccc5)O3)O2)OC(=O)NCc6ccc7OCOc7c6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O03 compound treatment -0.611 -0.623 -0.53 -0.767 -0.898 -0.5 -0.594 -0.600913476664919 -0.588674382914587 -0.9338 -0.9975 3011482 CMLD2_000273 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O04 compound treatment -1.094 -1.11 -0.95 0.314 0.183 0.1 0.516 0.509086523335081 0.498717713301549 -0.1996 -0.1858 3132527 CMLD2_000274 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O05 compound treatment 0.278 0.266 0.23 0.205 0.0742 0.04 -0.286 -0.292913476664919 -0.286947567027588 -0.0106 -0.0288 3011483 CMLD2_000275 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O06 compound treatment -0.367 -0.379 -0.32 0.323 0.192 0.11 0.036 0.0290865233350813 0.0284941041270032 -0.1093 -0.3194 3132528 CMLD2_000276 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O07 compound treatment -0.207 -0.219 -0.19 -0.026 -0.157 -0.09 -0.815 -0.821913476664919 -0.805173169638701 -0.623 -0.7495 3011485 CMLD2_000277 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cccc(c3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O08 compound treatment 0.038 0.0261 0.02 0.333 0.202 0.11 0.231 0.224086523335081 0.219522445354162 0.2042 0.8254 3132529 CMLD2_000278 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O09 compound treatment -0.806 -0.818 -0.7 -0.892 -1.02 -0.57 -0.276 -0.282913476664919 -0.277151241836451 -0.8901 -0.946 3011486 CMLD2_000279 COC(=O)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@H]1C)c2c(OC)c(OC)c(C)c(OC)c2OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O10 compound treatment -0.333 -0.345 -0.29 -1.611 -1.74 -0.96 0.839 0.832086523335081 0.815139016975253 -0.2554 -0.1972 3132530 CMLD2_000280 OC(CCCCBr)C1=CCCCC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O11 mock treatment -1.033 -1.04 -0.89 0.432 0.301 0.17 -0.118 -0.124913476664919 -0.122369303816497 -0.4904 -0.5348 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O12 mock treatment 0.371 0.359 0.31 0.513 0.382 0.21 0.359 0.352086523335081 0.344915407800708 0.4984 0.9814 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O13 compound treatment -0.12 -0.132 -0.11 0.357 0.226 0.12 -0.96 -0.966913476664919 -0.947219884910178 -0.5398 -0.5611 3132531 CMLD2_000281 COC(=O)C/C=C/[C@H](C)[C@@H](OCc1ccccc1Br)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O14 compound treatment -0.824 -0.836 -0.71 -0.444 -0.575 -0.32 -0.706 -0.712913476664919 -0.698393225055315 -0.9993 -0.953 3011535 CMLD2_000282 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc3OCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O15 compound treatment 0.448 0.436 0.37 0.086 -0.0448 -0.02 0.457 0.450086523335081 0.440919394673844 0.4556 0.7882 3132532 CMLD2_000283 Nc1ccccc1C(=O)/C=C/c2ccc3OCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O16 compound treatment 0.0 -0.0119 -0.01 -0.167 -0.298 -0.16 0.103 0.0960865233350812 0.0941294829076168 -0.0465 -0.2451 3131858 CMLD2_000284 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O17 mock treatment 0.25 0.238 0.2 0.03 -0.101 -0.06 0.607 0.600086523335081 0.587864272540889 0.4248 0.6801 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O18 compound treatment 0.12 0.108 0.09 -0.444 -0.575 -0.32 -0.962 -0.968913476664919 -0.949179149948405 -0.678 -0.6745 3011536 CMLD2_000285 OC[C@H]1O[C@@H](C=C[C@@H]1O)C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O19 compound treatment 0.0 -0.0119 -0.01 -0.316 -0.447 -0.25 -0.5 -0.506913476664919 -0.496588926117906 -0.4351 -0.7845 3132533 CMLD2_000286 C[C@H]1CC[C@@H]2N(C[C@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O20 compound treatment -0.76 -0.772 -0.66 -0.935 -1.07 -0.59 0.5 0.493086523335081 0.48304359299573 -0.4422 -0.4388 3011537 CMLD2_000287 C[C@H]1Cc2c(COc3ccccc3)nc4CCN(CCOc5ccccc5)Cc4c2CO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O21 compound treatment -0.148 -0.16 -0.14 -0.485 -0.616 -0.34 0.741 0.734086523335081 0.719135030102117 0.1398 0.1732 3132534 CMLD2_000288 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O22 compound treatment 0.0 -0.0119 -0.01 -0.824 -0.955 -0.53 0.214 0.207086523335081 0.20286869252923 -0.1934 -0.342 3011538 CMLD2_000289 C[C@@H]1CC[C@H](N[C@H]1c2cccc(c2)N3CCOCC3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O23 compound treatment 0.75 0.738 0.63 0.064 -0.0668 -0.04 0.125 0.118086523335081 0.115681398328117 0.4099 0.6377 3132535 CMLD2_000290 CCN1C(=C([C@H](N2C(=O)[C@@](O)([C@H](C(=C12)C(=O)c3ccccc3)c4ccccc4)C(=O)OC)c5ccccc5)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 O24 compound treatment 0.179 0.167 0.14 -1.214 -1.34 -0.74 -0.167 -0.173913476664919 -0.170371297253065 -0.4449 -0.5736 3132250 CMLD2_000291 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C4=O)c5ccccc5)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P01 compound treatment -0.5 -0.512 -0.44 -1.158 -1.29 -0.71 0.184 0.177086523335081 0.173479716955821 -0.5638 -0.6603 3132536 CMLD2_000292 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P02 compound treatment 0.133 0.121 0.1 0.825 0.694 0.38 -0.226 -0.232913476664919 -0.228169615880769 0.1496 0.3264 3132537 CMLD2_000293 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P03 compound treatment -0.457 -0.469 -0.4 -1.395 -1.53 -0.84 -0.4 -0.406913476664919 -0.398625674206542 -0.9485 -0.9342 3011540 CMLD2_000294 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P04 compound treatment 0.344 0.332 0.28 0.478 0.347 0.19 0.455 0.448086523335081 0.438960129635617 0.5282 0.9484 3132538 CMLD2_000295 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P05 compound treatment 0.294 0.282 0.24 0.5 0.369 0.2 0.389 0.382086523335081 0.374304383374117 0.4732 0.966 3011541 CMLD2_000296 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCCc3ccc(F)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P06 compound treatment -0.571 -0.583 -0.5 0.62 0.489 0.27 0.387 0.380086523335081 0.372345118335889 0.0833 0.1228 3132539 CMLD2_000297 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3cccc(c3)C(F)(F)F)O2)O1)OC(=O)NCc4cccc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P07 compound treatment -0.067 -0.0789 -0.07 -1.273 -1.4 -0.78 0.133 0.126086523335081 0.123518458481026 -0.4155 -0.527 3011542 CMLD2_000298 CCN(CC)CC(O)CN1CCCCc2nc(C)c(C)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P08 compound treatment 0.29 0.278 0.24 0.314 0.183 0.1 0.514 0.507086523335081 0.496758448263321 0.4826 0.8617 3131847 CMLD2_000299 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P09 compound treatment 0.344 0.332 0.28 0.489 0.358 0.2 0.147 0.140086523335081 0.137233313748617 0.3575 0.96 3132540 CMLD2_000300 C[C@H]1OC=C2[C@@H](O)[C@H]3O[C@H]3C(=O)[C@@]42[C@H]5O[C@H](C)[C@@H]([C@H]14)C6=C5[C@@H](O)[C@H]7O[C@H]7C6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P10 compound treatment -1.029 -1.04 -0.89 -0.395 -0.526 -0.29 1.586 1.57908652333508 1.20994854117384 0.0169 0.0111 3011543 CMLD2_000301 COCOc1ccc(Br)cc1C(=O)/C=C/c2ccc3OCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P11 mock treatment 0.592 0.58 0.5 -0.14 -0.271 -0.15 0.295 0.288086523335081 0.282218926577435 0.3629 0.6151 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P12 mock treatment -0.184 -0.196 -0.17 -0.615 -0.746 -0.41 0.325 0.318086523335081 0.311607902150844 -0.1548 -0.2849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P13 compound treatment 0.0 -0.0119 -0.01 0.276 0.145 0.08 0.12 0.113086523335081 0.110783235732549 0.1044 0.7613 3132541 CMLD2_000302 COC(OC)[C@@H](C)[C@H](OC)[C@@H](C)[C@H](OC)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P14 compound treatment -0.25 -0.262 -0.22 0.281 0.15 0.08 -0.375 -0.381913476664919 -0.374134861228701 -0.2974 -0.67 3011544 CMLD2_000303 CC(C)c1ccc(C)n1C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P15 compound treatment -0.074 -0.0859 -0.07 0.375 0.244 0.13 0.038 0.0310865233350813 0.0304533691652305 0.0531 0.3391 3011545 CMLD2_000304 Brc1ccc(cc1)[C@@H]2OC(=O)C[C@@H]2c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P16 compound treatment -0.406 -0.418 -0.36 -0.091 -0.222 -0.12 -0.593 -0.599913476664919 -0.587694750395474 -0.6164 -0.8823 3132542 CMLD2_000305 COC(=O)[C@H]1[C@@H](C(=O)[C@]2(O)c3ccccc3O[C@@]12c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P17 mock treatment -0.333 -0.345 -0.29 0.083 -0.0478 -0.03 -0.281 -0.287913476664919 -0.282049404432019 -0.3484 -0.8519 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P18 compound treatment -0.172 -0.184 -0.16 -0.353 -0.484 -0.27 -1.318 -1.32491347666492 -1.29792832675286 -0.9945 -0.7452 3132543 CMLD2_000306 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P19 compound treatment 0.04 0.0281 0.02 0.258 0.127 0.07 0.72 0.713086523335081 0.69856274720073 0.4578 0.6516 3011546 CMLD2_000307 C[C@@H]1CCC2N(C[C@H](O)CN(Cc3ccccc3)C2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P20 compound treatment 0.367 0.355 0.3 0.613 0.482 0.27 -0.261 -0.267913476664919 -0.262456754049747 0.1776 0.3687 3132544 CMLD2_000308 CCCCc1nc2CCN(CCOc3ccccc3)Cc2c4CO[C@@H](C)Cc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P21 compound treatment 0.333 0.321 0.27 0.484 0.353 0.2 0.111 0.104086523335081 0.101966543060526 0.3301 0.9378 3131978 CMLD2_000309 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C(C[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c4ccccc4)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P22 compound treatment 0.37 0.358 0.31 0.063 -0.0678 -0.04 0.529 0.522086523335081 0.511452936050026 0.4505 0.7542 3011547 CMLD2_000310 COCC#Cc1ccc(cc1)[C@@H]2N[C@@H](CC[C@H]2C)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P23 compound treatment -0.444 -0.456 -0.39 0.25 0.119 0.07 -0.452 -0.458913476664919 -0.449566565200451 -0.4466 -0.746 3132545 CMLD2_000311 COc1cccc(c1)[C@@H]2[C@@H](C)CC[C@@H]3N2C(=O)[C@@H]4CC[C@H](C)[C@H](N4C3=O)c5cccc(OC)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2109 P24 compound treatment 0.564 0.552 0.47 0.2 0.0692 0.04 -0.594 -0.600913476664919 -0.588674382914587 -0.0452 -0.0598 3132534 CMLD2_000312 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A01 compound treatment 0.0 -0.0119 -0.01 0.4 0.269 0.15 0.2 0.193086523335081 0.18915383726164 0.1892 0.7857 3132546 CMLD2_000313 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A02 compound treatment -0.24 -0.252 -0.22 -0.038 -0.169 -0.09 0.429 0.422086523335081 0.413489684138662 0.0605 0.1273 3011548 CMLD2_000314 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A03 compound treatment 0.407 0.395 0.34 -0.178 -0.309 -0.17 -0.818 -0.824913476664919 -0.808112067196042 -0.37 -0.4147 3130471 CMLD2_000315 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A04 compound treatment 1.341 1.33 0.98 -0.578 -0.709 -0.39 1.607 1.60008652333508 1.21662512924174 1.0406 0.6467 3130472 CMLD2_000316 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A05 compound treatment 0.567 0.555 0.47 -0.762 -0.893 -0.49 0.714 0.707086523335081 0.692684952086048 0.3891 0.3995 3011549 CMLD2_000317 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A06 compound treatment 0.62 0.608 0.52 0.039 -0.0918 -0.05 0.4 0.393086523335081 0.385080341084367 0.4933 0.76 3011597 CMLD2_000318 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A07 compound treatment 0.567 0.555 0.47 -0.138 -0.269 -0.15 -0.826 -0.832913476664919 -0.815949127348951 -0.2828 -0.2959 3130473 CMLD2_000319 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A08 compound treatment -0.04 -0.0519 -0.04 0.563 0.432 0.24 -0.154 -0.160913476664919 -0.157636074504588 0.0213 0.0735 3010878 CMLD2_000320 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A09 compound treatment 0.174 0.162 0.14 -0.941 -1.07 -0.59 0.231 0.224086523335081 0.219522445354162 -0.1352 -0.209 3130474 CMLD2_000321 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A10 compound treatment -0.758 -0.77 -0.66 0.235 0.104 0.06 0.185 0.178086523335081 0.174459349474935 -0.2461 -0.3601 3010879 CMLD2_000322 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A11 compound treatment 0.195 0.183 0.16 0.085 -0.0458 -0.03 -1.31 -1.31691347666492 -1.29009126659995 -0.669 -0.5147 3130475 CMLD2_000323 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A12 compound treatment -0.188 -0.2 -0.17 -0.6 -0.731 -0.4 -0.921 -0.927913476664919 -0.909014216664746 -0.8567 -0.8488 3130476 CMLD2_000324 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A13 mock treatment 0.19 0.178 0.15 0.267 0.136 0.08 0.211 0.204086523335081 0.19992979497189 0.2468 0.9407 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A14 mock treatment -0.038 -0.0499 -0.04 0.8 0.669 0.37 0.182 0.175086523335081 0.171520451917594 0.2879 0.7025 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A15 compound treatment -1.31 -1.32 -1.13 0.3 0.169 0.09 -0.667 -0.673913476664919 -0.660187556809883 -0.9798 -0.7466 3010880 CMLD2_000325 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A16 compound treatment 0.182 0.17 0.15 -0.163 -0.294 -0.16 0.042 0.0350865233350813 0.034371899241685 0.0101 0.0457 3130477 CMLD2_000326 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A17 compound treatment 0.077 0.0651 0.06 -0.333 -0.464 -0.26 -0.8 -0.806913476664919 -0.790478681851996 -0.5722 -0.687 3010881 CMLD2_000327 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A18 compound treatment 0.394 0.382 0.33 0.515 0.384 0.21 0.423 0.416086523335081 0.40761188902398 0.5466 0.9692 3130478 CMLD2_000328 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A19 compound treatment -0.107 -0.119 -0.1 0.513 0.382 0.21 0.321 0.314086523335081 0.307689372074389 0.2409 0.6228 3130479 CMLD2_000329 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A20 compound treatment 0.308 0.296 0.25 0.556 0.425 0.23 0.464 0.457086523335081 0.447776822307639 0.5404 0.9555 3010882 CMLD2_000330 C[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A21 compound treatment -0.833 -0.845 -0.72 0.571 0.44 0.24 -0.138 -0.144913476664919 -0.141961954198769 -0.3586 -0.4625 3130480 CMLD2_000331 C[C@H]/1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C\C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A22 compound treatment -0.971 -0.983 -0.84 -0.186 -0.317 -0.18 -1.364 -1.37091347666492 -1.34299142263209 -1.3617 -0.8543 3010883 CMLD2_000332 CO[C@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](OCc3ccccc3)\C=C\[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A23 compound treatment -1.367 -1.38 -1.18 -0.036 -0.167 -0.09 -0.958 -0.964913476664919 -0.945260619871951 -1.2797 -0.8452 3130481 CMLD2_000333 CO[C@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 A24 compound treatment 0.015 0.00313 0.0 -0.265 -0.396 -0.22 -1.205 -1.21191347666492 -1.18722985209302 -0.8102 -0.6711 3130482 CMLD2_000334 C[C@@H]1/C=C/CC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B01 compound treatment 0.138 0.126 0.11 0.313 0.182 0.1 -0.619 -0.625913476664919 -0.613165195892428 -0.2336 -0.3704 3010884 CMLD2_000335 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B02 compound treatment 2.276 2.26 1.21 1.933 1.8 0.69 0.75 0.743086523335081 0.727951722774139 1.5173 0.9656 3130483 CMLD2_000336 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B03 compound treatment -0.806 -0.818 -0.7 -0.676 -0.807 -0.45 -0.783 -0.789913476664919 -0.773824929027065 -1.108 -0.9768 3130484 CMLD2_000337 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B04 compound treatment 0.632 0.62 0.53 -0.034 -0.165 -0.09 0.5 0.493086523335081 0.48304359299573 0.5324 0.7364 3010885 CMLD2_000338 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B05 compound treatment 0.375 0.363 0.31 0.379 0.248 0.14 0.875 0.868086523335081 0.850405787663344 0.7494 0.8185 3130485 CMLD2_000339 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B06 compound treatment 0.1 0.0881 0.08 -0.833 -0.964 -0.53 0.167 0.160086523335081 0.15682596413089 -0.1735 -0.3096 3010886 CMLD2_000340 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B07 compound treatment -1.4 -1.41 -1.21 0.195 0.0642 0.04 -0.821 -0.827913476664919 -0.811050964753383 -1.1448 -0.7869 3130486 CMLD2_000341 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B08 compound treatment 3.231 3.22 1.35 0.165 0.0342 0.02 1.615 1.60808652333508 1.21914298625241 1.4933 0.8214 3130487 CMLD2_000342 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B09 compound treatment 0.048 0.0361 0.03 -0.2 -0.331 -0.18 0.5 0.493086523335081 0.48304359299573 0.1912 0.3695 3010887 CMLD2_000343 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B10 compound treatment -0.577 -0.589 -0.5 -0.2 -0.331 -0.18 0.045 0.0380865233350813 0.0373107967990259 -0.3747 -0.6978 3130488 CMLD2_000344 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B11 compound treatment 0.313 0.301 0.26 0.225 0.0942 0.05 0.304 0.297086523335081 0.291035619249458 0.3467 0.8844 3010888 CMLD2_000345 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B12 compound treatment -0.174 -0.186 -0.16 -0.267 -0.398 -0.22 -0.48 -0.486913476664919 -0.476996275735633 -0.4941 -0.9004 3130489 CMLD2_000346 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B13 mock treatment -0.259 -0.271 -0.23 0.406 0.275 0.15 -0.095 -0.101913476664919 -0.0998377558768831 -0.1036 -0.3516 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B14 mock treatment -0.148 -0.16 -0.14 0.692 0.561 0.31 -0.524 -0.530913476664919 -0.520100106576633 -0.2001 -0.3224 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B15 compound treatment 0.25 0.238 0.2 0.032 -0.0988 -0.05 0.4 0.393086523335081 0.385080341084367 0.3084 0.7024 3130616 CMLD2_000347 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCc6ccccc6)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B16 compound treatment -0.733 -0.745 -0.64 0.172 0.0412 0.02 -0.261 -0.267913476664919 -0.262456754049747 -0.5061 -0.7343 3010889 CMLD2_000348 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B17 compound treatment -0.375 -0.387 -0.33 0.425 0.294 0.16 -0.4 -0.406913476664919 -0.398625674206542 -0.3273 -0.6028 3130617 CMLD2_000349 CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B18 compound treatment 0.185 0.173 0.15 -0.091 -0.222 -0.12 -0.607 -0.613913476664919 -0.601409605663065 -0.3325 -0.5267 3010924 CMLD2_000350 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B19 compound treatment -0.231 -0.243 -0.21 0.667 0.536 0.3 0.423 0.416086523335081 0.40761188902398 0.2865 0.5257 3130618 CMLD2_000351 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B20 compound treatment -1.567 -1.58 -1.35 -0.044 -0.175 -0.1 -1.25 -1.25691347666492 -1.23131331545313 -1.5461 -0.845 3130619 CMLD2_000352 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B21 compound treatment -1.207 -1.22 -1.04 0.455 0.324 0.18 -0.759 -0.765913476664919 -0.750313748568337 -0.9315 -0.7184 3010926 CMLD2_000353 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B22 compound treatment 0.194 0.182 0.16 -0.667 -0.798 -0.44 -1.455 -1.46191347666492 -1.43213798187143 -0.9915 -0.6581 3130620 CMLD2_000354 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B23 compound treatment 0.224 0.212 0.18 0.415 0.284 0.16 -0.37 -0.376913476664919 -0.369236698633133 -0.0178 -0.0404 3130621 CMLD2_000355 C[C@@H]/1COC(=O)N[C@@H](C)C(=O)C\C=C\[C@H](C)[C@H](COC(=O)C\C=C1)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 B24 compound treatment 0.161 0.149 0.13 0.263 0.132 0.07 0.393 0.386086523335081 0.378222913450571 0.3342 0.8235 3010928 CMLD2_000356 C[C@@H]1NC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H]3O[C@H](COC1=O)[C@@H](O)C=C3)[C@@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C01 compound treatment 0.333 0.321 0.27 -0.359 -0.49 -0.27 -0.114 -0.120913476664919 -0.118450773740042 -0.0661 -0.164 3130622 CMLD2_000357 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C02 compound treatment 0.565 0.553 0.47 0.583 0.452 0.25 0.0 -0.00691347666491874 -0.00677266656108768 0.4134 0.7728 3130623 CMLD2_000358 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C03 compound treatment 0.538 0.526 0.45 0.125 -0.00581 0.0 0.593 0.586086523335081 0.574149417273298 0.5894 0.808 3010930 CMLD2_000359 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C04 compound treatment 0.108 0.0961 0.08 0.351 0.22 0.12 -0.156 -0.162913476664919 -0.159595339542815 0.0256 0.1179 3130624 CMLD2_000360 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C05 compound treatment 0.222 0.21 0.18 -0.242 -0.373 -0.21 -0.76 -0.766913476664919 -0.751293381087451 -0.449 -0.5616 3010931 CMLD2_000361 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C06 compound treatment 0.444 0.432 0.37 0.636 0.505 0.28 0.103 0.0960865233350812 0.0941294829076168 0.4289 0.9075 3130625 CMLD2_000362 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C07 compound treatment -0.058 -0.0699 -0.06 -0.258 -0.389 -0.21 0.294 0.287086523335081 0.281239294058321 0.0038 0.0107 3130626 CMLD2_000363 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C08 compound treatment 0.774 0.762 0.65 0.556 0.425 0.23 2.133 2.12608652333508 1.35715530918784 1.2955 0.8502 3010932 CMLD2_000364 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C09 compound treatment 0.5 0.488 0.42 -0.541 -0.672 -0.37 0.536 0.529086523335081 0.518310363683821 0.3259 0.4276 3130627 CMLD2_000365 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C10 compound treatment -1.536 -1.55 -1.32 0.0 -0.131 -0.07 0.387 0.380086523335081 0.372345118335889 -0.5909 -0.4292 3010933 CMLD2_000366 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C11 mock treatment 0.583 0.571 0.49 0.102 -0.0288 -0.02 0.0 -0.00691347666491874 -0.00677266656108768 0.2689 0.5502 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C12 mock treatment 0.024 0.0121 0.01 -0.22 -0.351 -0.19 0.139 0.132086523335081 0.129396253595708 -0.0312 -0.1339 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C13 compound treatment 0.056 0.0441 0.04 1.136 1.01 0.52 2.222 2.21508652333508 1.37681569962299 1.1178 0.759 3130628 CMLD2_000367 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C14 compound treatment 0.533 0.521 0.45 0.207 0.0762 0.04 0.71 0.703086523335081 0.688766422009594 0.6792 0.8269 3010934 CMLD2_000368 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C15 mock treatment -0.6 -0.612 -0.52 0.424 0.293 0.16 0.29 0.283086523335081 0.277320763981867 -0.0484 -0.0789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C16 mock treatment 0.032 0.0201 0.02 0.415 0.284 0.16 0.143 0.136086523335081 0.133314783672162 0.1776 0.859 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C17 compound treatment 0.25 0.238 0.2 0.553 0.422 0.23 -0.258 -0.264913476664919 -0.259517856492406 0.1024 0.2535 3130629 CMLD2_000369 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C18 compound treatment 0.185 0.173 0.15 133.68 134.0 1.33 0.143 0.136086523335081 0.133314783672162 0.9308 0.6917 3130630 CMLD2_000370 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C19 compound treatment 0.393 0.381 0.33 -0.03 -0.161 -0.09 0.429 0.422086523335081 0.413489684138662 0.3756 0.7034 3010935 CMLD2_000371 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C20 compound treatment -1.607 -1.62 -1.38 -1.828 -1.96 -1.08 -0.921 -0.927913476664919 -0.909014216664746 -1.949 -0.9851 3130631 CMLD2_000372 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C21 compound treatment -1.115 -1.13 -0.96 -0.962 -1.09 -0.6 -0.027 -0.0339134766649187 -0.0332227445771559 -0.9242 -0.8123 3010936 CMLD2_000373 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C22 compound treatment -1.5 -1.51 -1.29 -0.771 -0.902 -0.5 -0.633 -0.639913476664919 -0.626880051160019 -1.396 -0.918 3130632 CMLD2_000374 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C23 compound treatment -0.095 -0.107 -0.09 -0.279 -0.41 -0.23 -2.04 -2.04691347666492 -2.0052230055529 -1.3412 -0.664 3130633 CMLD2_000375 CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 C24 compound treatment -1.258 -1.27 -1.09 -0.459 -0.59 -0.33 -0.903 -0.909913476664919 -0.891380831320701 -1.3297 -0.922 3010937 CMLD2_000376 C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D01 compound treatment 0.241 0.229 0.2 -0.697 -0.828 -0.46 0.407 0.400086523335081 0.391937768718162 0.0753 0.1188 3130634 CMLD2_000377 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D02 compound treatment -0.63 -0.642 -0.55 19.533 19.4 1.17 -0.8 -0.806913476664919 -0.790478681851996 -0.0983 -0.0649 3010938 CMLD2_000378 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D03 compound treatment -0.645 -0.657 -0.56 0.258 0.127 0.07 -0.038 -0.0449134766649187 -0.0439987022874059 -0.3091 -0.5444 3130635 CMLD2_000379 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D04 compound treatment 0.3 0.288 0.25 0.188 0.0572 0.03 0.44 0.433086523335081 0.424265641848912 0.4054 0.8247 3130759 CMLD2_000380 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D05 compound treatment 0.229 0.217 0.19 0.324 0.193 0.11 0.241 0.234086523335081 0.229318770545299 0.3012 0.96 3010939 CMLD2_000381 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D06 compound treatment 0.357 0.345 0.3 0.641 0.51 0.28 0.16 0.153086523335081 0.149968536497094 0.4198 0.9653 3130760 CMLD2_000382 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D07 compound treatment 0.333 0.321 0.27 2.34 2.21 0.75 2.467 2.46008652333508 1.42624278851887 1.4142 0.8655 3130761 CMLD2_000383 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D08 compound treatment 0.077 0.0651 0.06 0.424 0.293 0.16 -0.8 -0.806913476664919 -0.790478681851996 -0.3307 -0.4088 3130762 CMLD2_000384 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D09 compound treatment -0.815 -0.827 -0.71 0.414 0.283 0.16 -1.241 -1.24791347666492 -1.22249662278111 -1.0237 -0.7204 3010981 CMLD2_000385 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D10 compound treatment -1.423 -1.43 -1.23 -0.143 -0.274 -0.15 -1.185 -1.19191347666492 -1.16763720171075 -1.4699 -0.8644 3130763 CMLD2_000386 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D11 mock treatment 0.103 0.0911 0.08 0.194 0.0632 0.03 0.258 0.251086523335081 0.24597252337023 0.2072 0.7956 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D12 mock treatment 0.375 0.363 0.31 -1.343 -1.47 -0.81 0.075 0.0680865233350813 0.066699772372435 -0.2525 -0.2888 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D13 compound treatment -0.067 -0.0789 -0.07 0.424 0.293 0.16 0.25 0.243086523335081 0.238135463217321 0.1921 0.6494 3130764 CMLD2_000387 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D14 compound treatment -0.743 -0.755 -0.65 -0.618 -0.749 -0.41 -0.444 -0.450913476664919 -0.441729505047542 -0.8666 -0.9794 3010983 CMLD2_000388 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D15 mock treatment -0.829 -0.841 -0.72 -0.235 -0.366 -0.2 0.25 0.243086523335081 0.238135463217321 -0.3944 -0.503 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D16 mock treatment 0.267 0.255 0.22 0.625 0.494 0.27 0.464 0.457086523335081 0.447776822307639 0.5422 0.9544 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D17 compound treatment 0.5 0.488 0.42 0.333 0.202 0.11 0.182 0.175086523335081 0.171520451917594 0.4045 0.8701 3130765 CMLD2_000389 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D18 compound treatment 0.25 0.238 0.2 -0.368 -0.499 -0.28 -0.25 -0.256913476664919 -0.251680796339497 -0.1869 -0.4396 3010984 CMLD2_000390 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D19 compound treatment 0.407 0.395 0.34 -1.344 -1.47 -0.82 -1.04 -1.04691347666492 -1.02559048643927 -0.8676 -0.6413 3130766 CMLD2_000391 C[C@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D20 compound treatment -1.333 -1.34 -1.15 -0.875 -1.01 -0.56 -1.913 -1.91991347666492 -1.88080967562547 -2.0707 -0.9108 3010985 CMLD2_000392 CO[C@@H]1/C=C/CC(=O)N[C@@H](C)C(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D21 compound treatment -1.0 -1.01 -0.87 -0.395 -0.526 -0.29 -0.657 -0.663913476664919 -0.650391231618746 -1.0428 -0.9305 3130767 CMLD2_000393 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D22 compound treatment -0.081 -0.0929 -0.08 0.375 0.244 0.13 -0.571 -0.577913476664919 -0.566142834974974 -0.2948 -0.5019 3130768 CMLD2_000394 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D23 compound treatment -1.967 -1.98 -1.69 -0.939 -1.07 -0.59 -2.091 -2.09791347666492 -2.0551842640277 -2.5048 -0.9185 3130619 CMLD2_000395 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 D24 compound treatment 0.146 0.134 0.11 0.122 -0.00881 0.0 -1.432 -1.43891347666492 -1.40960643393181 -0.7504 -0.5306 3010986 CMLD2_000396 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E01 mock treatment 0.682 0.67 0.57 0.28 0.149 0.08 0.55 0.543086523335081 0.532025218951412 0.6856 0.872 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E02 mock treatment -0.062 -0.0739 -0.06 0.393 0.262 0.14 -0.273 -0.279913476664919 -0.27421234427911 -0.1111 -0.3511 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E03 compound treatment -0.379 -0.391 -0.33 0.467 0.336 0.19 0.13 0.123086523335081 0.120579560923685 -0.0161 -0.0401 3130769 CMLD2_000397 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E04 compound treatment -0.545 -0.557 -0.48 -0.28 -0.411 -0.23 -0.615 -0.621913476664919 -0.609246665815974 -0.7577 -0.9403 3130770 CMLD2_000398 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E05 compound treatment 2.321 2.31 1.22 1.676 1.55 0.65 0.296 0.289086523335081 0.283198559096549 1.2395 0.8809 3010987 CMLD2_000399 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E06 compound treatment -0.417 -0.429 -0.37 -0.083 -0.214 -0.12 -0.5 -0.506913476664919 -0.496588926117906 -0.5667 -0.9016 3130771 CMLD2_000400 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E07 compound treatment -0.278 -0.29 -0.25 0.588 0.457 0.25 0.733 0.726086523335081 0.711297969949207 0.4134 0.5204 3130772 CMLD2_000401 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E08 compound treatment 0.241 0.229 0.2 0.844 0.713 0.39 0.519 0.512086523335081 0.501656610858889 0.6303 0.9445 3010988 CMLD2_000402 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E09 mock treatment -0.156 -0.168 -0.14 -0.149 -0.28 -0.15 0.125 0.118086523335081 0.115681398328117 -0.1054 -0.4379 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E10 mock treatment 0.515 0.503 0.43 0.619 0.488 0.27 0.12 0.113086523335081 0.110783235732549 0.4681 0.9006 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E11 compound treatment 2.639 2.63 1.27 0.17 0.0392 0.02 0.574 0.567086523335081 0.555536399410139 1.0663 0.7693 3130773 CMLD2_000403 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E12 compound treatment 2.55 2.54 1.26 3.471 3.34 0.86 2.533 2.52608652333508 1.43850728919324 2.051 0.9797 3010989 CMLD2_000404 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E13 compound treatment 0.148 0.136 0.12 -0.115 -0.246 -0.14 0.25 0.243086523335081 0.238135463217321 0.1263 0.4239 3130774 CMLD2_000405 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E14 compound treatment -0.136 -0.148 -0.13 -0.31 -0.441 -0.24 -0.6 -0.606913476664919 -0.594552178029269 -0.5569 -0.8504 3130775 CMLD2_000406 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E15 compound treatment -0.344 -0.356 -0.3 -0.1 -0.231 -0.13 0.167 0.160086523335081 0.15682596413089 -0.1588 -0.4346 3010990 CMLD2_000407 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCC(C)C)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E16 compound treatment -0.114 -0.126 -0.11 0.323 0.192 0.11 -0.077 -0.0839134766649187 -0.0822043705328377 -0.0483 -0.2805 3130776 CMLD2_000408 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCCCC#C)/[C@H]3CCn4n([C@@H]13)c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E17 mock treatment -0.583 -0.595 -0.51 0.222 0.0912 0.05 0.318 0.311086523335081 0.304750474517049 -0.0886 -0.1489 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E18 mock treatment -0.455 -0.467 -0.4 0.038 -0.0928 -0.05 0.0 -0.00691347666491874 -0.00677266656108768 -0.264 -0.6558 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E19 compound treatment -0.308 -0.32 -0.27 -0.036 -0.167 -0.09 0.88 0.873086523335081 0.855303950258912 0.2827 0.3131 3010991 CMLD2_000409 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E20 compound treatment -0.2 -0.212 -0.18 0.162 0.0312 0.02 -0.031 -0.0379134766649187 -0.0371412746536104 -0.1161 -0.625 3130777 CMLD2_000410 C[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E21 compound treatment -1.0 -1.01 -0.87 -0.44 -0.571 -0.32 -1.704 -1.71091347666492 -1.67606647913072 -1.6493 -0.8624 3130778 CMLD2_000411 CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E22 compound treatment 0.714 0.702 0.6 0.233 0.102 0.06 0.065 0.0580865233350813 0.0569034471812987 0.4121 0.6803 3010992 CMLD2_000412 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E23 compound treatment -0.787 -0.799 -0.68 0.341 0.21 0.12 -0.647 -0.653913476664919 -0.64059490642761 -0.6972 -0.7388 3130904 CMLD2_000413 CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C)NS(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 E24 compound treatment 0.366 0.354 0.3 0.459 0.328 0.18 0.222 0.215086523335081 0.21070575268214 0.4012 0.9759 3130905 CMLD2_000414 CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc3ccccc3)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F01 mock treatment -0.462 -0.474 -0.41 -1.269 -1.4 -0.77 -0.32 -0.326913476664919 -0.320255072677451 -0.8655 -0.9305 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F02 mock treatment -0.692 -0.704 -0.6 0.429 0.298 0.16 0.048 0.0410865233350813 0.0402496943563668 -0.2291 -0.3664 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F03 compound treatment 0.417 0.405 0.35 0.767 0.636 0.35 0.63 0.623086523335081 0.610395820480503 0.7554 0.9623 3010993 CMLD2_000415 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F04 compound treatment 0.593 0.581 0.5 -0.077 -0.208 -0.11 -1.143 -1.14991347666492 -1.12649263590797 -0.4298 -0.3476 3130906 CMLD2_000416 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F05 compound treatment 1.029 1.02 0.86 0.324 0.193 0.11 0.471 0.464086523335081 0.454634249941435 0.8194 0.8389 3130907 CMLD2_000417 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F06 compound treatment 0.276 0.264 0.23 -0.594 -0.725 -0.4 0.4 0.393086523335081 0.385080341084367 0.1215 0.2025 3011036 CMLD2_000418 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F07 compound treatment -0.8 -0.812 -0.69 0.279 0.148 0.08 -0.296 -0.302913476664919 -0.296743892218724 -0.5248 -0.6911 3130908 CMLD2_000419 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F08 compound treatment 0.0 -0.0119 -0.01 0.031 -0.0998 -0.06 0.346 0.339086523335081 0.33218018505223 0.1541 0.4574 3130909 CMLD2_000420 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F09 mock treatment 0.0 -0.0119 -0.01 0.727 0.596 0.33 -0.333 -0.339913476664919 -0.332990295425929 -0.0079 -0.0168 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F10 mock treatment 0.471 0.459 0.39 -0.343 -0.474 -0.26 0.625 0.618086523335081 0.605497657884935 0.4251 0.5537 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F11 compound treatment 2.314 2.3 1.22 0.15 0.0192 0.01 0.839 0.832086523335081 0.815139016975253 1.1788 0.8052 3011038 CMLD2_000421 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F12 compound treatment 0.045 0.0331 0.03 -0.081 -0.212 -0.12 0.404 0.397086523335081 0.388998871160821 0.1734 0.4257 3130910 CMLD2_000422 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F13 compound treatment 0.677 0.665 0.57 0.333 0.202 0.11 0.435 0.428086523335081 0.419367479253344 0.635 0.8876 3011039 CMLD2_000423 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F14 compound treatment -1.15 -1.16 -0.99 -0.4 -0.531 -0.29 -0.522 -0.528913476664919 -0.518140841538406 -1.0421 -0.8997 3130911 CMLD2_000424 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F15 compound treatment -0.081 -0.0929 -0.08 0.0 -0.131 -0.07 -0.458 -0.464913476664919 -0.455444360315133 -0.3505 -0.7491 3130912 CMLD2_000425 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OC\C=C(/C)\CCC=C(C)C)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F16 compound treatment 0.467 0.455 0.39 0.138 0.00719 0.0 0.0 -0.00691347666491874 -0.00677266656108768 0.2231 0.5731 3011040 CMLD2_000426 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(Cc6cc7OCOc7cc6Cl)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F17 mock treatment 0.452 0.44 0.38 0.188 0.0572 0.03 -0.115 -0.121913476664919 -0.119430406259156 0.1666 0.4205 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F18 mock treatment 0.0 -0.0119 -0.01 0.097 -0.0338 -0.02 0.12 0.113086523335081 0.110783235732549 0.0473 0.4194 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F19 compound treatment -0.462 -0.474 -0.41 0.323 0.192 0.11 0.786 0.779086523335081 0.76321849346223 0.268 0.3079 3011041 CMLD2_000427 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F20 compound treatment -0.042 -0.0539 -0.05 -1.219 -1.35 -0.75 0.346 0.339086523335081 0.33218018505223 -0.2655 -0.3246 3130913 CMLD2_000428 C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F21 compound treatment -1.393 -1.4 -1.2 -0.517 -0.648 -0.36 -1.355 -1.36191347666492 -1.33417472996006 -1.6705 -0.9125 3130914 CMLD2_000429 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F22 compound treatment -0.207 -0.219 -0.19 -0.241 -0.372 -0.21 0.0 -0.00691347666491874 -0.00677266656108768 -0.2306 -0.8294 3011043 CMLD2_000430 C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC1=O)[C@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F23 compound treatment -0.8 -0.812 -0.69 0.478 0.347 0.19 -0.484 -0.490913476664919 -0.480914805812088 -0.5677 -0.6555 3130915 CMLD2_000431 CO[C@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 F24 compound treatment -0.857 -0.869 -0.74 -0.205 -0.336 -0.19 -1.108 -1.11491347666492 -1.092205497739 -1.1667 -0.8746 3011044 CMLD2_000432 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G01 compound treatment -0.471 -0.483 -0.41 0.0 -0.131 -0.07 -1.562 -1.56891347666492 -1.53695866141659 -1.1675 -0.7328 3130916 CMLD2_000433 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G02 compound treatment 0.813 0.801 0.69 -0.138 -0.269 -0.15 0.077 0.0700865233350813 0.0686590374106623 0.3494 0.4961 3130917 CMLD2_000434 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G03 mock treatment 0.226 0.214 0.18 0.138 0.00719 0.0 0.207 0.200086523335081 0.196011264895435 0.2212 0.8245 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G04 mock treatment -0.516 -0.528 -0.45 -0.395 -0.526 -0.29 -0.97 -0.976913476664919 -0.957016210101315 -0.9809 -0.8939 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G05 compound treatment 0.4 0.388 0.33 -0.282 -0.413 -0.23 0.12 0.113086523335081 0.110783235732549 0.1239 0.2965 3011046 CMLD2_000435 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G06 compound treatment -1.385 -1.4 -1.19 -1.067 -1.2 -0.66 -1.739 -1.74591347666492 -1.7103536172997 -2.0593 -0.9409 3130918 CMLD2_000436 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G07 compound treatment -0.029 -0.0409 -0.03 0.452 0.321 0.18 0.419 0.412086523335081 0.403693358947526 0.3154 0.7129 3130919 CMLD2_000437 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G08 compound treatment -0.72 -0.732 -0.63 -0.727 -0.858 -0.47 -0.652 -0.658913476664919 -0.645493069023178 -1.0077 -0.9914 3011047 CMLD2_000438 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G09 compound treatment -0.655 -0.667 -0.57 -1.206 -1.34 -0.74 0.655 0.648086523335081 0.634886633458344 -0.3892 -0.3448 3130920 CMLD2_000439 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G10 compound treatment -1.323 -1.33 -1.14 0.068 -0.0628 -0.03 -0.074 -0.0809134766649187 -0.0792654729754967 -0.7248 -0.6332 3011048 CMLD2_000440 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G11 compound treatment -0.161 -0.173 -0.15 0.056 -0.0748 -0.04 -0.828 -0.834913476664919 -0.817908392387178 -0.5814 -0.6987 3130921 CMLD2_000441 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G12 compound treatment 0.122 0.11 0.09 -0.132 -0.263 -0.15 -0.394 -0.400913476664919 -0.39274787909186 -0.2562 -0.597 3131048 CMLD2_000442 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C5CCCCC5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G13 compound treatment 0.409 0.397 0.34 -0.138 -0.269 -0.15 -0.111 -0.117913476664919 -0.115511876182701 0.0436 0.1123 3011049 CMLD2_000443 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G14 compound treatment 0.0 -0.0119 -0.01 0.296 0.165 0.09 -0.196 -0.202913476664919 -0.19878064030736 -0.0679 -0.3102 3131049 CMLD2_000444 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(CC)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G15 compound treatment 0.0 -0.0119 -0.01 0.03 -0.101 -0.06 -0.963 -0.969913476664919 -0.950158782467519 -0.5866 -0.6163 3011050 CMLD2_000445 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OCCCC#C)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G16 compound treatment 0.333 0.321 0.27 0.07 -0.0608 -0.03 -0.179 -0.185913476664919 -0.182126887482429 0.034 0.1026 3131050 CMLD2_000446 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G17 compound treatment -0.276 -0.288 -0.25 0.286 0.155 0.09 0.538 0.531086523335081 0.520269628722049 0.2078 0.3571 3131051 CMLD2_000447 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G18 compound treatment 0.222 0.21 0.18 1.088 0.957 0.51 0.44 0.433086523335081 0.424265641848912 0.6417 0.9362 3011052 CMLD2_000448 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G19 mock treatment 0.148 0.136 0.12 0.032 -0.0988 -0.05 -0.124 -0.130913476664919 -0.128247098931179 -0.0384 -0.2113 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G20 mock treatment -0.5 -0.512 -0.44 0.618 0.487 0.27 0.423 0.416086523335081 0.40761188902398 0.1381 0.2105 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G21 compound treatment -1.5 -1.51 -1.29 -0.079 -0.21 -0.12 0.069 0.0620865233350813 0.0608219772577532 -0.7782 -0.5989 3131052 CMLD2_000449 CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)NC(=O)C\C=C\[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G22 compound treatment -1.8 -1.81 -1.55 0.69 0.559 0.31 -1.515 -1.52191347666492 -1.49091593301825 -1.5769 -0.7259 3011053 CMLD2_000450 C[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G23 compound treatment -1.103 -1.11 -0.95 0.136 0.00519 0.0 -0.64 -0.646913476664919 -0.633737478793815 -0.9146 -0.799 3131053 CMLD2_000451 C[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@@H]3CCCN3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 G24 compound treatment -1.794 -1.81 -1.54 -2.077 -2.21 -1.22 -1.714 -1.72091347666492 -1.68586280432186 -2.5693 -0.9915 3131054 CMLD2_000452 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H01 compound treatment -1.345 -1.36 -1.16 0.324 0.193 0.11 0.344 0.337086523335081 0.330220920014003 -0.4176 -0.3448 3011098 CMLD2_000453 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H02 compound treatment 0.151 0.139 0.12 -0.386 -0.517 -0.29 0.225 0.218086523335081 0.21364465023948 0.0271 0.0722 3131055 CMLD2_000454 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H03 mock treatment 0.194 0.182 0.16 0.706 0.575 0.32 0.265 0.258086523335081 0.252829951004026 0.4194 0.9642 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H04 mock treatment 0.067 0.0551 0.05 -0.463 -0.594 -0.33 0.226 0.219086523335081 0.214624282758594 -0.0383 -0.0971 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H05 compound treatment 0.265 0.253 0.22 0.359 0.228 0.13 0.115 0.108086523335081 0.10588507313698 0.2589 0.952 3131056 CMLD2_000455 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H06 compound treatment -0.032 -0.0439 -0.04 -0.121 -0.252 -0.14 0.217 0.210086523335081 0.205807590086571 0.0168 0.0669 3011099 CMLD2_000456 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H07 compound treatment -0.097 -0.109 -0.09 0.194 0.0632 0.03 -0.56 -0.566913476664919 -0.555366877264724 -0.3542 -0.6278 3131057 CMLD2_000457 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H08 compound treatment -0.367 -0.379 -0.32 0.081 -0.0498 -0.03 -0.04 -0.0469134766649187 -0.0459579673256331 -0.2295 -0.6988 3011100 CMLD2_000458 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H09 compound treatment 0.233 0.221 0.19 2.7 2.57 0.79 2.923 2.91608652333508 1.50342673645022 1.4332 0.8387 3131058 CMLD2_000459 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H10 compound treatment 1.63 1.62 1.06 0.66 0.529 0.29 2.019 2.01208652333508 1.33045806097822 1.5518 0.8975 3131059 CMLD2_000460 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H11 compound treatment 0.586 0.574 0.49 0.658 0.527 0.29 0.649 0.642086523335081 0.629008838343662 0.8148 0.9592 3011101 CMLD2_000461 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)C(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H12 compound treatment -0.349 -0.361 -0.31 0.081 -0.0498 -0.03 0.705 0.698086523335081 0.683868259414026 0.2008 0.2674 3131060 CMLD2_000462 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H13 compound treatment -0.294 -0.306 -0.26 -0.561 -0.692 -0.38 0.632 0.625086523335081 0.61235508551873 -0.0182 -0.0237 3131061 CMLD2_000463 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H14 compound treatment 2.571 2.56 1.26 2.267 2.14 0.74 1.385 1.37808652333508 1.14066463948216 1.8123 0.9781 3011102 CMLD2_000464 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H15 compound treatment -0.886 -0.898 -0.77 -0.467 -0.598 -0.33 -0.48 -0.486913476664919 -0.476996275735633 -0.9094 -0.945 3131062 CMLD2_000465 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]/4[C@H]([C@H](O)[C@@H]5O[C@@H]5\C4=N/OC[C@@H](O)COCc6ccco6)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H16 compound treatment -0.59 -0.602 -0.51 0.321 0.19 0.11 -0.5 -0.506913476664919 -0.496588926117906 -0.5232 -0.7237 3011103 CMLD2_000466 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H17 compound treatment 0.281 0.269 0.23 0.086 -0.0448 -0.02 -0.192 -0.198913476664919 -0.194862110230906 0.0061 0.02 3131063 CMLD2_000467 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H18 compound treatment -0.444 -0.456 -0.39 -1.162 -1.29 -0.71 -0.088 -0.0949134766649187 -0.0929803282430876 -0.6912 -0.8438 3011104 CMLD2_000468 CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H19 mock treatment -0.593 -0.605 -0.52 0.167 0.0362 0.02 -0.75 -0.756913476664919 -0.741497055896315 -0.7152 -0.7909 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H20 mock treatment -0.758 -0.77 -0.66 -1.375 -1.51 -0.83 -0.455 -0.461913476664919 -0.452505462757792 -1.1218 -0.9725 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H21 compound treatment -1.143 -1.15 -0.99 -0.647 -0.778 -0.43 -1.594 -1.60091347666492 -1.56830690202822 -1.7238 -0.9061 3131064 CMLD2_000469 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H22 compound treatment -0.778 -0.79 -0.68 -0.306 -0.437 -0.24 -0.103 -0.109913476664919 -0.107674816029792 -0.5915 -0.8155 3011105 CMLD2_000470 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H23 compound treatment -0.643 -0.655 -0.56 -0.405 -0.536 -0.3 -0.919 -0.925913476664919 -0.907054951626519 -1.0179 -0.9201 3131065 CMLD2_000471 CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 H24 compound treatment 0.212 0.2 0.17 0.0 -0.131 -0.07 -1.071 -1.07791347666492 -1.05595909453179 -0.5526 -0.5154 3131066 CMLD2_000472 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I01 compound treatment 0.826 0.814 0.7 0.821 0.69 0.38 0.278 0.271086523335081 0.265565173752503 0.7755 0.9264 3011106 CMLD2_000473 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I02 compound treatment -0.871 -0.883 -0.75 -1.687 -1.82 -1.0 -0.458 -0.464913476664919 -0.455444360315133 -1.2788 -0.9568 3131067 CMLD2_000474 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I03 compound treatment -0.148 -0.16 -0.14 0.034 -0.0968 -0.05 -0.5 -0.506913476664919 -0.496588926117906 -0.3965 -0.7657 3131183 CMLD2_000475 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I04 compound treatment -0.419 -0.431 -0.37 -0.207 -0.338 -0.19 -0.2 -0.206913476664919 -0.202699170383815 -0.4375 -0.951 3011108 CMLD2_000476 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I05 mock treatment -0.029 -0.0409 -0.03 -0.455 -0.586 -0.32 0.043 0.0360865233350813 0.0353515317607987 -0.1867 -0.5699 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I06 mock treatment -0.2 -0.212 -0.18 0.226 0.0952 0.05 0.238 0.231086523335081 0.226379872987958 0.0565 0.1916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I07 compound treatment -0.36 -0.372 -0.32 2.107 1.98 0.72 -0.5 -0.506913476664919 -0.496588926117906 -0.0562 -0.0605 3131184 CMLD2_000477 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I08 compound treatment -0.846 -0.858 -0.73 -1.08 -1.21 -0.67 -1.143 -1.14991347666492 -1.12649263590797 -1.4602 -0.9724 3011109 CMLD2_000478 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I09 compound treatment -0.641 -0.653 -0.56 0.026 -0.105 -0.06 -0.5 -0.506913476664919 -0.496588926117906 -0.6425 -0.8573 3131185 CMLD2_000479 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I10 compound treatment 0.787 0.775 0.66 -0.131 -0.262 -0.14 0.545 0.538086523335081 0.527127056355844 0.6035 0.7024 3131186 CMLD2_000480 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I11 compound treatment 0.278 0.266 0.23 -0.048 -0.179 -0.1 -0.5 -0.506913476664919 -0.496588926117906 -0.2124 -0.3826 3011110 CMLD2_000481 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I12 compound treatment 0.171 0.159 0.14 0.444 0.313 0.17 0.567 0.560086523335081 0.548678971776344 0.4953 0.8377 3131187 CMLD2_000482 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I13 compound treatment -0.889 -0.901 -0.77 -0.963 -1.09 -0.6 -0.154 -0.160913476664919 -0.157636074504588 -0.8848 -0.8921 3131188 CMLD2_000483 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I14 compound treatment 0.838 0.826 0.71 -0.462 -0.593 -0.33 1.033 1.02608652333508 0.989523895661876 0.79 0.6274 3011112 CMLD2_000484 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I15 compound treatment 0.7 0.688 0.59 0.484 0.353 0.2 0.391 0.384086523335081 0.376263648412344 0.6696 0.9234 3131189 CMLD2_000485 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OCc5ccccc5)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I16 compound treatment -0.5 -0.512 -0.44 0.531 0.4 0.22 0.179 0.172086523335081 0.168581554360253 -0.0277 -0.0534 3011154 CMLD2_000486 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I17 compound treatment 0.44 0.428 0.37 -0.962 -1.09 -0.6 0.55 0.543086523335081 0.532025218951412 0.1698 0.1921 3131190 CMLD2_000487 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I18 compound treatment 0.37 0.358 0.31 -0.036 -0.167 -0.09 0.409 0.402086523335081 0.393897033756389 0.351 0.6918 3010995 CMLD2_000488 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I19 compound treatment 0.346 0.334 0.29 0.387 0.256 0.14 -0.32 -0.326913476664919 -0.320255072677451 0.0618 0.1367 3131191 CMLD2_000489 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I20 compound treatment 0.4 0.388 0.33 -0.674 -0.805 -0.44 -1.147 -1.15391347666492 -1.13041116598443 -0.7178 -0.57 3131192 CMLD2_000490 C[C@H]/1COC(=O)C\C=C\[C@H](C)[C@H](COC(=O)C\C=C1)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I21 mock treatment 0.742 0.73 0.62 0.205 0.0742 0.04 -0.871 -0.877913476664919 -0.860032590709065 -0.1124 -0.1057 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I22 mock treatment -0.282 -0.294 -0.25 -0.528 -0.659 -0.36 0.467 0.460086523335081 0.45071571986498 -0.0951 -0.1505 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I23 compound treatment 0.68 0.668 0.57 0.571 0.44 0.24 0.125 0.118086523335081 0.115681398328117 0.5371 0.8503 3131193 CMLD2_000491 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 I24 compound treatment 0.244 0.232 0.2 0.4 0.269 0.15 0.038 0.0310865233350813 0.0304533691652305 0.2181 0.8726 3011157 CMLD2_000492 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J01 compound treatment -0.013 -0.0249 -0.02 0.56 0.429 0.24 0.304 0.297086523335081 0.291035619249458 0.2927 0.7783 3131194 CMLD2_000493 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J02 compound treatment 0.032 0.0201 0.02 0.455 0.324 0.18 0.273 0.266086523335081 0.260667011156935 0.2639 0.833 3011158 CMLD2_000494 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J03 compound treatment 0.257 0.245 0.21 0.188 0.0572 0.03 -0.042 -0.0489134766649187 -0.0479172323638604 0.1116 0.5135 3131195 CMLD2_000495 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J04 compound treatment -1.19 -1.2 -1.03 -0.76 -0.891 -0.49 -0.667 -0.673913476664919 -0.660187556809883 -1.2587 -0.9558 3011159 CMLD2_000496 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J05 mock treatment 0.037 0.0251 0.02 0.22 0.0892 0.05 0.136 0.129086523335081 0.126457356038367 0.1139 0.8287 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J06 mock treatment -0.731 -0.743 -0.64 0.097 -0.0338 -0.02 0.458 0.451086523335081 0.441899027192958 -0.1224 -0.1581 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J07 compound treatment 0.458 0.446 0.38 0.235 0.104 0.06 -0.964 -0.970913476664919 -0.951138414986633 -0.2957 -0.288 3131196 CMLD2_000497 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J08 compound treatment 0.576 0.564 0.48 0.486 0.355 0.2 -0.067 -0.0739134766649187 -0.0724080453417013 0.35 0.6657 3131197 CMLD2_000498 C[C@H](N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J09 compound treatment -0.793 -0.805 -0.69 0.243 0.112 0.06 -1.481 -1.48791347666492 -1.45760842736838 -1.2031 -0.7458 3011160 CMLD2_000499 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J10 compound treatment 0.412 0.4 0.34 -0.174 -0.305 -0.17 0.167 0.160086523335081 0.15682596413089 0.1908 0.4628 3131198 CMLD2_000500 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J11 compound treatment -0.429 -0.441 -0.38 -0.486 -0.617 -0.34 -0.348 -0.354913476664919 -0.347684783212633 -0.6152 -0.999 3011161 CMLD2_000501 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J12 compound treatment 0.0 -0.0119 -0.01 -0.59 -0.721 -0.4 -0.154 -0.160913476664919 -0.157636074504588 -0.3269 -0.7627 3131199 CMLD2_000502 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J13 compound treatment 0.346 0.334 0.29 0.143 0.0122 0.01 0.136 0.129086523335081 0.126457356038367 0.2419 0.7739 3131200 CMLD2_000503 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J14 compound treatment -0.161 -0.173 -0.15 0.308 0.177 0.1 -0.062 -0.0689134766649187 -0.0675098827461331 -0.0678 -0.3573 3011162 CMLD2_000504 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J15 compound treatment 0.029 0.0171 0.01 0.579 0.448 0.25 0.25 0.243086523335081 0.238135463217321 0.2889 0.8402 3131201 CMLD2_000505 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(C)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J16 compound treatment 0.2 0.188 0.16 0.548 0.417 0.23 0.0 -0.00691347666491874 -0.00677266656108768 0.2221 0.7897 3011163 CMLD2_000506 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J17 compound treatment -0.429 -0.441 -0.38 0.828 0.697 0.39 0.08 0.0730865233350813 0.0715979349680032 0.0461 0.0848 3131202 CMLD2_000507 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J18 compound treatment -1.217 -1.23 -1.05 0.2 0.0692 0.04 0.042 0.0350865233350813 0.034371899241685 -0.5648 -0.5368 3011164 CMLD2_000508 CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J19 compound treatment -0.7 -0.712 -0.61 0.156 0.0252 0.01 -0.154 -0.160913476664919 -0.157636074504588 -0.4344 -0.6907 3131320 CMLD2_000509 CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J20 compound treatment -2.214 -2.23 -1.9 -0.316 -0.447 -0.25 -0.676 -0.682913476664919 -0.669004249481906 -1.6277 -0.8008 3131321 CMLD2_000510 C[C@@H]1/C=C/CC(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J21 mock treatment -0.259 -0.271 -0.23 0.394 0.263 0.15 -1.24 -1.24691347666492 -1.221516990262 -0.755 -0.6031 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J22 mock treatment -0.129 -0.141 -0.12 0.167 0.0362 0.02 -0.043 -0.0499134766649187 -0.048896864882974 -0.0862 -0.6556 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J23 compound treatment -1.0 -1.01 -0.87 -0.057 -0.188 -0.1 0.19 0.183086523335081 0.179357512070503 -0.4559 -0.5124 1952481 CMLD2_000511 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 J24 compound treatment -1.237 -1.25 -1.07 -0.203 -0.334 -0.18 -0.629 -0.635913476664919 -0.622961521083565 -1.0827 -0.8662 3131322 CMLD2_000512 CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K01 compound treatment -0.457 -0.469 -0.4 0.368 0.237 0.13 0.063 0.0560865233350813 0.0549441821430714 -0.1241 -0.2917 3131323 CMLD2_000513 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccccc5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K02 compound treatment -0.944 -0.956 -0.82 62.222 62.1 1.28 -0.5 -0.506913476664919 -0.496588926117906 -0.0214 -0.0134 3011055 CMLD2_000514 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K03 compound treatment 0.771 0.759 0.65 -0.882 -1.01 -0.56 0.44 0.433086523335081 0.424265641848912 0.2966 0.3101 3131324 CMLD2_000515 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K04 compound treatment -0.219 -0.231 -0.2 0.111 -0.0198 -0.01 0.125 0.118086523335081 0.115681398328117 -0.0535 -0.2336 3011057 CMLD2_000516 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K05 compound treatment -1.172 -1.18 -1.01 0.268 0.137 0.08 0.423 0.416086523335081 0.40761188902398 -0.3053 -0.2791 3131325 CMLD2_000517 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K06 compound treatment 1.053 1.04 0.87 2.524 2.39 0.77 3.138 3.13108652333508 1.53454301631222 1.8322 0.9522 3131326 CMLD2_000518 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K07 mock treatment 0.429 0.417 0.36 -0.235 -0.366 -0.2 -0.132 -0.138913476664919 -0.136084159084088 0.0106 0.0246 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K08 mock treatment -0.6 -0.612 -0.52 0.194 0.0632 0.03 0.115 0.108086523335081 0.10588507313698 -0.2208 -0.4127 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K09 compound treatment 2.25 2.24 1.2 2.822 2.69 0.8 2.212 2.20508652333508 1.37465540195341 1.9522 0.9781 3011058 CMLD2_000519 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K10 compound treatment -0.5 -0.512 -0.44 -0.436 -0.567 -0.31 0.097 0.0900865233350813 0.088251687792935 -0.3826 -0.7015 3131327 CMLD2_000520 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K11 compound treatment -0.735 -0.747 -0.64 0.353 0.222 0.12 -1.958 -1.96491347666492 -1.92489313898559 -1.4092 -0.6936 3011059 CMLD2_000521 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K12 compound treatment 0.273 0.261 0.22 0.5 0.369 0.2 -1.187 -1.19391347666492 -1.16959646674897 -0.4286 -0.3547 3131328 CMLD2_000522 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K13 compound treatment 1.179 1.17 0.92 0.633 0.502 0.28 0.918 0.911086523335081 0.89252998598523 1.2063 0.9201 3131329 CMLD2_000523 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K14 compound treatment 0.586 0.574 0.49 0.444 0.313 0.17 -0.548 -0.554913476664919 -0.54361128703536 0.0695 0.0924 3011060 CMLD2_000524 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCc3ccccc3)/[C@H]4CCn5n([C@@H]14)c(=O)n(c6ccccc6)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K15 mock treatment -0.108 -0.12 -0.1 -1.028 -1.16 -0.64 0.143 0.136086523335081 0.133314783672162 -0.3519 -0.5315 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K16 mock treatment -0.316 -0.328 -0.28 0.286 0.155 0.09 0.1 0.0930865233350813 0.0911905853502759 -0.0597 -0.1944 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K17 compound treatment 0.444 0.432 0.37 -0.15 -0.281 -0.16 -0.241 -0.247913476664919 -0.242864103667474 -0.0165 -0.0352 3131330 CMLD2_000525 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K18 compound treatment -0.207 -0.219 -0.19 0.171 0.0402 0.02 -0.16 -0.166913476664919 -0.163513869619269 -0.1896 -0.76 3011061 CMLD2_000526 O[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@H]3CCn4n([C@@H]13)c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K19 compound treatment -0.519 -0.531 -0.45 -0.472 -0.603 -0.33 -0.241 -0.247913476664919 -0.242864103667474 -0.5946 -0.9697 3131331 CMLD2_000527 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K20 compound treatment -0.417 -0.429 -0.37 0.71 0.579 0.32 -1.696 -1.70291347666492 -1.66822941897781 -0.9901 -0.5697 3011062 CMLD2_000528 C[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](Cc2ccccc2)NC1=O)NS(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K21 compound treatment -1.607 -1.62 -1.38 -0.553 -0.684 -0.38 -0.743 -0.749913476664919 -0.734639628262519 -1.4415 -0.8942 3011070 CMLD2_000529 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K22 compound treatment -2.133 -2.14 -1.83 -0.042 -0.173 -0.1 -0.933 -0.939913476664919 -0.92076980689411 -1.6456 -0.801 3011072 CMLD2_000530 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)COC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K23 mock treatment -0.424 -0.436 -0.37 0.462 0.331 0.18 -0.267 -0.273913476664919 -0.268334549164429 -0.2644 -0.5349 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 K24 mock treatment -1.054 -1.07 -0.91 -1.062 -1.19 -0.66 -1.579 -1.58591347666492 -1.55361241424152 -1.8038 -0.9404 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L01 compound treatment -1.212 -1.22 -1.05 0.229 0.0982 0.05 -0.067 -0.0739134766649187 -0.0724080453417013 -0.6147 -0.5852 3131332 CMLD2_000531 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L02 compound treatment 0.05 0.0381 0.03 -0.022 -0.153 -0.08 -0.622 -0.628913476664919 -0.616104093449769 -0.3856 -0.6193 3131333 CMLD2_000532 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L03 compound treatment 0.405 0.393 0.34 0.667 0.536 0.3 -0.167 -0.173913476664919 -0.170371297253065 0.2668 0.5565 3011074 CMLD2_000533 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L04 compound treatment 1.516 1.5 1.03 0.54 0.409 0.23 1.976 1.96908652333508 1.31991159818723 1.4888 0.8804 3131334 CMLD2_000534 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L05 compound treatment -0.3 -0.312 -0.27 -0.571 -0.702 -0.39 0.037 0.0300865233350813 0.0294737366461168 -0.3609 -0.7652 3131335 CMLD2_000535 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L06 compound treatment 1.279 1.27 0.96 2.065 1.93 0.71 1.7 1.69308652333508 1.24505811162651 1.6814 0.9757 3011078 CMLD2_000536 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L07 mock treatment 2.037 2.03 1.16 -0.129 -0.26 -0.14 0.231 0.224086523335081 0.219522445354162 0.7149 0.6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L08 mock treatment 0.472 0.46 0.39 0.592 0.461 0.25 0.526 0.519086523335081 0.508514038492685 0.6679 0.9657 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L09 compound treatment -0.676 -0.688 -0.59 0.455 0.324 0.18 1.386 1.37908652333508 1.14103558902044 0.4226 0.3261 3011128 CMLD2_000537 CC(C)(C)N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L10 compound treatment 0.269 0.257 0.22 0.029 -0.102 -0.06 0.4 0.393086523335081 0.385080341084367 0.3168 0.7087 3131336 CMLD2_000538 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L11 compound treatment -0.421 -0.433 -0.37 -0.244 -0.375 -0.21 0.719 0.712086523335081 0.697583114681617 0.0695 0.0851 3011131 CMLD2_000539 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L12 compound treatment -0.87 -0.882 -0.75 -0.122 -0.253 -0.14 -0.957 -0.963913476664919 -0.944280987352837 -1.0612 -0.8724 3131337 CMLD2_000540 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L13 compound treatment -0.35 -0.362 -0.31 0.0 -0.131 -0.07 0.184 0.177086523335081 0.173479716955821 -0.1202 -0.3321 3131338 CMLD2_000541 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L14 compound treatment 0.231 0.219 0.19 0.379 0.248 0.14 0.038 0.0310865233350813 0.0304533691652305 0.205 0.8751 3011134 CMLD2_000542 CC(C)CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L15 mock treatment 0.029 0.0171 0.01 -0.437 -0.568 -0.31 0.033 0.0260865233350813 0.0255552065696623 -0.158 -0.5012 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L16 mock treatment -0.256 -0.268 -0.23 0.5 0.369 0.2 -0.187 -0.193913476664919 -0.189963947635338 -0.1241 -0.344 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L17 compound treatment 0.515 0.503 0.43 -0.095 -0.226 -0.12 -0.172 -0.178913476664919 -0.175269459848633 0.0751 0.1562 3131454 CMLD2_000543 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L18 compound treatment 0.054 0.0421 0.04 0.324 0.193 0.11 0.037 0.0300865233350813 0.0294737366461168 0.0995 0.8539 3011136 CMLD2_000544 CC[C@@H](c1ccccc1)n2c(=O)n3CC[C@H]4[C@H]([C@H](O)[C@@H]5O[C@@H]5C4=O)n3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L19 compound treatment -1.44 -1.45 -1.24 -0.864 -0.995 -0.55 -1.5 -1.50691347666492 -1.47622144523154 -1.8865 -0.9406 3131455 CMLD2_000545 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L20 compound treatment -1.333 -1.34 -1.15 -0.163 -0.294 -0.16 -0.903 -0.909913476664919 -0.891380831320701 -1.2723 -0.8691 3131456 CMLD2_000546 C[C@@H]1NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L21 compound treatment -0.5 -0.512 -0.44 0.289 0.158 0.09 -0.949 -0.955913476664919 -0.936443927199928 -0.7429 -0.7161 3011138 CMLD2_000547 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L22 compound treatment -1.759 -1.77 -1.51 -0.857 -0.988 -0.55 -1.0 -1.00691347666492 -0.986405185674724 -1.7589 -0.9317 3131457 CMLD2_000548 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L23 mock treatment -0.417 -0.429 -0.37 0.571 0.44 0.24 0.645 0.638086523335081 0.625090308267208 0.2896 0.3789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 L24 mock treatment 0.441 0.429 0.37 0.2 0.0692 0.04 0.108 0.101086523335081 0.099027645503185 0.2911 0.7621 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M01 compound treatment 0.304 0.292 0.25 0.621 0.49 0.27 0.2 0.193086523335081 0.18915383726164 0.4098 0.9894 3011140 CMLD2_000549 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M02 compound treatment 0.265 0.253 0.22 0.086 -0.0448 -0.02 0.538 0.531086523335081 0.520269628722049 0.411 0.7287 3131458 CMLD2_000550 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M03 compound treatment 0.538 0.526 0.45 0.214 0.0832 0.05 0.333 0.326086523335081 0.319444962303753 0.4707 0.8502 3131459 CMLD2_000551 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M04 compound treatment 1.694 1.68 1.08 0.476 0.345 0.19 0.241 0.234086523335081 0.229318770545299 0.8672 0.7727 3011143 CMLD2_000552 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M05 compound treatment 0.367 0.355 0.3 -0.655 -0.786 -0.43 0.435 0.428086523335081 0.419367479253344 0.1667 0.2467 3011168 CMLD2_000553 O[C@@H]1C/C(=N\OCCCC#C)/[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M06 compound treatment -0.12 -0.132 -0.11 0.063 -0.0678 -0.04 -0.045 -0.0519134766649187 -0.0508561299212013 -0.1161 -0.8983 3131460 CMLD2_000554 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M07 compound treatment -0.656 -0.668 -0.57 -0.864 -0.995 -0.55 -1.3 -1.30691347666492 -1.28029494140881 -1.3863 -0.9206 3011171 CMLD2_000555 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M08 compound treatment 2.953 2.94 1.31 0.833 0.702 0.39 1.676 1.66908652333508 1.23789209975395 1.6974 0.9192 3131461 CMLD2_000556 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M09 mock treatment 0.357 0.345 0.3 0.125 -0.00581 0.0 0.481 0.474086523335081 0.464430575132571 0.4367 0.7936 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M10 mock treatment 0.676 0.664 0.57 0.229 0.0982 0.05 0.148 0.141086523335081 0.13821294626773 0.439 0.7479 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M11 compound treatment -0.349 -0.361 -0.31 -0.109 -0.24 -0.13 -0.03 -0.0369134766649187 -0.0361616421344968 -0.2755 -0.8158 3011173 CMLD2_000557 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C4CCCCC4)C3=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M12 compound treatment 0.579 0.567 0.48 0.406 0.275 0.15 0.458 0.451086523335081 0.441899027192958 0.6229 0.9249 3131462 CMLD2_000558 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(CC)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M13 mock treatment 0.292 0.28 0.24 -0.185 -0.316 -0.17 -0.111 -0.117913476664919 -0.115511876182701 -0.0292 -0.0917 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M14 mock treatment 0.765 0.753 0.64 -0.241 -0.372 -0.21 0.708 0.701086523335081 0.686807156971367 0.6497 0.6742 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M15 compound treatment -0.923 -0.935 -0.8 -1.0 -1.13 -0.62 -0.619 -0.625913476664919 -0.613165195892428 -1.1763 -0.9922 3131463 CMLD2_000559 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(C)c4=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M16 compound treatment -0.829 -0.841 -0.72 -0.548 -0.679 -0.38 -0.462 -0.468913476664919 -0.459362890391588 -0.8969 -0.9623 3011176 CMLD2_000560 O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@H]([C@@H]13)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M17 compound treatment -0.821 -0.833 -0.71 -0.437 -0.568 -0.31 -0.773 -0.779913476664919 -0.764028603835928 -1.0335 -0.9476 3131464 CMLD2_000561 O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M18 compound treatment -0.12 -0.132 -0.11 -0.857 -0.988 -0.55 0.286 0.279086523335081 0.273402233905412 -0.2224 -0.3583 3011178 CMLD2_000562 Cn1c(=O)n2CC[C@H]3[C@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M19 compound treatment -0.467 -0.479 -0.41 -0.429 -0.56 -0.31 -1.0 -1.00691347666492 -0.986405185674724 -0.9845 -0.8854 3131465 CMLD2_000563 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M20 compound treatment -0.562 -0.574 -0.49 -0.429 -0.56 -0.31 -0.906 -0.912913476664919 -0.894319728878042 -0.9783 -0.9177 3011181 CMLD2_000564 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M21 compound treatment -0.97 -0.982 -0.84 -1.278 -1.41 -0.78 -0.633 -0.639913476664919 -0.626880051160019 -1.2962 -0.9929 3131466 CMLD2_000565 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M22 compound treatment -0.741 -0.753 -0.64 0.323 0.192 0.11 -0.522 -0.528913476664919 -0.518140841538406 -0.6095 -0.7315 3011183 CMLD2_000566 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M23 compound treatment -0.068 -0.0799 -0.07 0.609 0.478 0.26 0.179 0.172086523335081 0.168581554360253 0.2105 0.6561 3131467 CMLD2_000567 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 M24 compound treatment -0.559 -0.571 -0.49 0.667 0.536 0.3 0.36 0.353086523335081 0.345895040319821 0.089 0.1332 3131468 CMLD2_000568 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N01 compound treatment -0.577 -0.589 -0.5 -0.391 -0.522 -0.29 -0.45 -0.456913476664919 -0.447607300162224 -0.7156 -0.9765 3131469 CMLD2_000569 CC(=CCC/C(=C/CO\N=C\1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4ccc(F)cc4F)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N02 compound treatment -1.226 -1.24 -1.06 -0.167 -0.298 -0.16 -0.333 -0.339913476664919 -0.332990295425929 -0.8984 -0.8009 3011201 CMLD2_000570 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N03 compound treatment -1.759 -1.77 -1.51 -0.545 -0.676 -0.37 0.583 0.576086523335081 0.564353092082162 -0.764 -0.4607 3131470 CMLD2_000571 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N04 compound treatment -0.704 -0.716 -0.61 -0.306 -0.437 -0.24 -1.125 -1.13191347666492 -1.10885925056393 -1.133 -0.8787 3131471 CMLD2_000572 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N05 compound treatment -0.8 -0.812 -0.69 -0.68 -0.811 -0.45 -0.722 -0.728913476664919 -0.714067345361133 -1.0718 -0.9814 3011203 CMLD2_000573 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N06 compound treatment -1.037 -1.05 -0.9 -0.167 -0.298 -0.16 -0.75 -0.756913476664919 -0.741497055896315 -1.0409 -0.8857 3131472 CMLD2_000574 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N07 compound treatment -0.375 -0.387 -0.33 0.258 0.127 0.07 0.143 0.136086523335081 0.133314783672162 -0.0734 -0.202 3011205 CMLD2_000575 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N08 compound treatment 0.829 0.817 0.7 0.347 0.216 0.12 1.063 1.05608652333508 1.0042457637103 1.0522 0.856 3131588 CMLD2_000576 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N09 mock treatment 0.179 0.167 0.14 0.314 0.183 0.1 -0.92 -0.926913476664919 -0.908034584145633 -0.3833 -0.4145 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N10 mock treatment -1.69 -1.7 -1.46 0.118 -0.0128 -0.01 0.273 0.266086523335081 0.260667011156935 -0.6938 -0.4693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N11 compound treatment 0.029 0.0171 0.01 -0.788 -0.919 -0.51 0.292 0.285086523335081 0.279280029020094 -0.1235 -0.213 3011207 CMLD2_000577 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N12 compound treatment -1.202 -1.21 -1.04 0.144 0.0132 0.01 0.923 0.916086523335081 0.897428148580798 -0.0769 -0.0561 3131589 CMLD2_000578 CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/NC(=O)OCc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N13 mock treatment -1.154 -1.17 -1.0 -0.071 -0.202 -0.11 -0.52 -0.526913476664919 -0.516181576500178 -0.938 -0.8314 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N14 mock treatment 0.233 0.221 0.19 -0.125 -0.256 -0.14 -0.125 -0.131913476664919 -0.129226731450292 -0.0471 -0.1749 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N15 compound treatment 0.351 0.339 0.29 -0.839 -0.97 -0.54 -1.08 -1.08691347666492 -1.06477578720381 -0.7568 -0.6168 3131590 CMLD2_000579 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OCCCC#C)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N16 compound treatment -0.593 -0.605 -0.52 0.114 -0.0168 -0.01 -1.042 -1.04891347666492 -1.0275497514775 -0.8972 -0.7799 3011210 CMLD2_000580 C[C@@H](N1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N17 compound treatment -0.44 -0.452 -0.39 0.31 0.179 0.1 0.25 0.243086523335081 0.238135463217321 -0.0284 -0.0612 3131591 CMLD2_000581 C[C@H](N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N18 compound treatment 0.091 0.0791 0.07 -0.167 -0.298 -0.16 0.0 -0.00691347666491874 -0.00677266656108768 -0.0599 -0.3362 3011211 CMLD2_000582 O[C@@H]1[C@@H]2O[C@@H]2C(=O)[C@H]3CCn4n([C@@H]13)c(=O)n(Cc5cc6OCOc6cc5Cl)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N19 compound treatment -0.478 -0.49 -0.42 -0.265 -0.396 -0.22 7.25 7.24308652333508 1.84355852311163 0.6962 0.3658 3131592 CMLD2_000583 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@H](C)COC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N20 compound treatment -1.929 -1.94 -1.66 -0.615 -0.746 -0.41 -1.282 -1.28891347666492 -1.26266155606477 -1.9251 -0.9057 3131593 CMLD2_000584 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N21 compound treatment -1.346 -1.36 -1.16 -0.303 -0.434 -0.24 -1.444 -1.45091347666492 -1.42136202416118 -1.6294 -0.8803 3011214 CMLD2_000585 CO[C@@H]1/C=C/CC(=O)N2CCC[C@H]2C(=O)OC[C@H](C)C(=O)OC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N22 compound treatment -0.214 -0.226 -0.19 -0.312 -0.443 -0.24 -0.955 -0.961913476664919 -0.94232172231461 -0.7968 -0.8028 3011226 CMLD2_000586 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N23 compound treatment -0.622 -0.634 -0.54 -0.311 -0.442 -0.24 -1.0 -1.00691347666492 -0.986405185674724 -1.0234 -0.8886 3131594 CMLD2_000587 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@@H]3CCCN3C(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 N24 compound treatment -0.258 -0.27 -0.23 -0.616 -0.747 -0.41 0.012 0.00508652333508126 0.00498292366827595 -0.3686 -0.7796 3131054 CMLD2_000588 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O01 compound treatment -0.545 -0.557 -0.48 0.34 0.209 0.12 -0.395 -0.401913476664919 -0.393727511610974 -0.4355 -0.6928 3131595 CMLD2_000589 O[C@@H]1C/C(=N\OCCCC#C)/[C@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O02 compound treatment -1.185 -1.2 -1.02 -0.091 -0.222 -0.12 -0.324 -0.330913476664919 -0.324173602753906 -0.8488 -0.7856 3011229 CMLD2_000590 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccccc5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O03 compound treatment -0.444 -0.456 -0.39 -0.789 -0.92 -0.51 -0.852 -0.858913476664919 -0.841419572845906 -1.0043 -0.9497 3131596 CMLD2_000591 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O04 compound treatment -0.892 -0.904 -0.77 0.5 0.369 0.2 0.25 0.243086523335081 0.238135463217321 -0.1909 -0.2289 3011196 CMLD2_000592 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O05 compound treatment 0.567 0.555 0.47 -0.412 -0.543 -0.3 0.143 0.136086523335081 0.133314783672162 0.1778 0.3081 3131597 CMLD2_000593 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(Cc4ccc5OCOc5c4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O06 compound treatment -0.4 -0.412 -0.35 0.375 0.244 0.13 0.52 0.513086523335081 0.502636243378003 0.1648 0.2622 3131598 CMLD2_000594 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N([C@@H](C)c4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O07 compound treatment 0.033 0.0211 0.02 -2.129 -2.26 -1.25 -0.148 -0.154913476664919 -0.151758279389906 -0.7982 -0.6344 3011231 CMLD2_000595 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C[C@@H]5CCCO5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O08 compound treatment -0.182 -0.194 -0.17 -0.278 -0.409 -0.23 -0.875 -0.881913476664919 -0.863951120785519 -0.7249 -0.7982 3131599 CMLD2_000596 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O09 compound treatment -0.036 -0.0479 -0.04 0.333 0.202 0.11 -0.294 -0.300913476664919 -0.294784627180497 -0.1293 -0.4068 3011237 CMLD2_000597 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O10 compound treatment -0.125 -0.137 -0.12 -0.6 -0.731 -0.4 -0.686 -0.692913476664919 -0.678800574673042 -0.6927 -0.8675 3131600 CMLD2_000598 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O11 mock treatment -0.379 -0.391 -0.33 0.028 -0.103 -0.06 -0.654 -0.660913476664919 -0.647452334061406 -0.5996 -0.8204 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O12 mock treatment 0.6 0.588 0.5 0.31 0.179 0.1 -1.485 -1.49191347666492 -1.46152695744484 -0.4963 -0.3204 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O13 compound treatment -0.393 -0.405 -0.35 0.233 0.102 0.06 -0.481 -0.487913476664919 -0.477975908254747 -0.4432 -0.7476 3011239 CMLD2_000599 OC[C@H]1O[C@@H](O/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(C5CCCCC5)C4=O)[C@H](O)[C@@H](O)[C@@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O14 compound treatment -0.414 -0.426 -0.36 -0.107 -0.238 -0.13 -0.44 -0.446913476664919 -0.437810974971088 -0.5389 -0.9221 3131601 CMLD2_000600 CC(=CCC/C(=C/CO\N=C\1/[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O15 compound treatment 0.75 0.738 0.63 0.308 0.177 0.1 0.042 0.0350865233350813 0.034371899241685 0.4408 0.6891 3131602 CMLD2_000601 Cn1c(=O)n2CC[C@H]/3[C@H]([C@H](O)[C@@H]4O[C@@H]4\C3=N/OC[C@@H](O)COCc5ccco5)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O16 compound treatment -1.6 -1.61 -1.38 -0.024 -0.155 -0.09 -0.111 -0.117913476664919 -0.115511876182701 -0.9118 -0.658 3012175 CMLD2_000602 CCOC(=O)CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O17 compound treatment 0.406 0.394 0.34 0.242 0.111 0.06 0.423 0.416086523335081 0.40761188902398 0.4654 0.874 3012176 CMLD2_000603 O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O18 compound treatment 0.538 0.526 0.45 0.543 0.412 0.23 -1.667 -1.67391347666492 -1.63982007592352 -0.5555 -0.3238 3012177 CMLD2_000604 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O19 compound treatment -0.533 -0.545 -0.47 -0.718 -0.849 -0.47 -0.273 -0.279913476664919 -0.27421234427911 -0.6981 -0.9754 3012178 CMLD2_000605 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)C/C=C/[C@H]1C)[C@@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O20 compound treatment 0.0 -0.0119 -0.01 -0.2 -0.331 -0.18 -0.667 -0.673913476664919 -0.660187556809883 -0.4926 -0.719 3012179 CMLD2_000606 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O21 compound treatment 0.194 0.182 0.16 -0.973 -1.1 -0.61 -0.011 -0.0179134766649187 -0.0175486242713377 -0.2724 -0.4325 3131603 CMLD2_000607 CO[C@@H]1/C=C/CC(=O)N2CCC[C@H]2C(=O)OC[C@@H](C)C(=O)OC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O22 compound treatment -1.037 -1.05 -0.9 -0.211 -0.342 -0.19 -1.16 -1.16691347666492 -1.14314638873291 -1.2869 -0.8783 3011105 CMLD2_000608 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O23 compound treatment -0.486 -0.498 -0.43 -0.043 -0.174 -0.1 -1.167 -1.17391347666492 -1.1500038163667 -0.9652 -0.7847 3012180 CMLD2_000609 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 O24 compound treatment -1.69 -1.7 -1.46 -1.293 -1.42 -0.79 -1.629 -1.63591347666492 -1.6025940401972 -2.2197 -0.9637 3131604 CMLD2_000610 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P01 compound treatment -0.697 -0.709 -0.61 0.188 0.0572 0.03 0.706 0.699086523335081 0.684847891933139 0.0637 0.0696 3131605 CMLD2_000611 O[C@@H](COCc1ccco1)CO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P02 compound treatment 0.571 0.559 0.48 0.667 0.536 0.3 0.72 0.713086523335081 0.69856274720073 0.8504 0.9482 3012181 CMLD2_000612 O[C@@H]1C/C(=N\OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P03 compound treatment 0.433 0.421 0.36 0.03 -0.101 -0.06 0.679 0.672086523335081 0.658397813917071 0.5559 0.7387 3131606 CMLD2_000613 CCOC(=O)N/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P04 compound treatment -0.821 -0.833 -0.71 -0.361 -0.492 -0.27 0.148 0.141086523335081 0.13821294626773 -0.4883 -0.6303 3012182 CMLD2_000614 CC(C)CO/N=C/1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3[C@@H](CC[C@H]21)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P05 compound treatment 2.512 2.5 1.25 0.123 -0.00781 0.0 0.55 0.543086523335081 0.532025218951412 1.0262 0.7555 3131723 CMLD2_000615 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P06 compound treatment 0.5 0.488 0.42 0.467 0.336 0.19 0.84 0.833086523335081 0.816118649494367 0.8194 0.8761 3131724 CMLD2_000616 C[C@H](N1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC\C=C(/C)\CCC=C(C)C)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P07 compound treatment -0.739 -0.751 -0.64 -0.371 -0.502 -0.28 -1.087 -1.09391347666492 -1.07163321483761 -1.1495 -0.8983 3012183 CMLD2_000617 O[C@@H]1C/C(=N\NC(=O)OCc2ccccc2)/[C@@H]3CC[C@@H]4[C@H]([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P08 compound treatment -0.786 -0.798 -0.68 -0.091 -0.222 -0.12 0.063 0.0560865233350813 0.0549441821430714 -0.4329 -0.6226 3131725 CMLD2_000618 CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCCCC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P09 compound treatment 0.03 0.0181 0.02 0.195 0.0642 0.04 -0.382 -0.388913476664919 -0.380992288862497 -0.1905 -0.4975 3012184 CMLD2_000619 COc1ccc(COC(=O)N/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@@H]32)C(=O)N(C4=O)C(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P10 compound treatment -0.296 -0.308 -0.26 0.265 0.134 0.07 -0.444 -0.450913476664919 -0.441729505047542 -0.3642 -0.701 3131726 CMLD2_000620 CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P11 mock treatment 0.356 0.344 0.29 0.118 -0.0128 -0.01 -0.265 -0.271913476664919 -0.266375284126201 0.012 0.0303 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P12 mock treatment 0.321 0.309 0.26 0.147 0.0162 0.01 -0.029 -0.0359134766649187 -0.0351820096153831 0.1375 0.5152 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P13 compound treatment -0.034 -0.0459 -0.04 0.105 -0.0258 -0.01 0.4 0.393086523335081 0.385080341084367 0.1914 0.4943 3131727 CMLD2_000621 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P14 compound treatment 0.192 0.18 0.15 -0.033 -0.164 -0.09 0.25 0.243086523335081 0.238135463217321 0.1741 0.585 3012185 CMLD2_000622 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCCCC#C)/[C@H]3CCn4n([C@@H]13)c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P15 compound treatment 0.207 0.195 0.17 -0.212 -0.343 -0.19 0.484 0.477086523335081 0.467369472689912 0.2568 0.4834 3131728 CMLD2_000623 O[C@@H]1[C@@H]2O[C@@H]2/C(=N\OCc3ccccc3)/[C@H]4CCn5n([C@@H]14)c(=O)n(Cc6cc7OCOc7cc6Cl)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P16 compound treatment -1.156 -1.17 -1.0 -0.861 -0.992 -0.55 -0.643 -0.649913476664919 -0.636676376351156 -1.2606 -0.966 3012186 CMLD2_000624 CC(C)(C)N1C(=O)[C@@H]2CC=C3[C@@H]([C@@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P17 compound treatment 0.088 0.0761 0.07 0.27 0.139 0.08 0.235 0.228086523335081 0.223440975430617 0.211 0.8608 3131729 CMLD2_000625 C[C@H](N1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)CC3=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P18 compound treatment 0.346 0.334 0.29 -0.207 -0.338 -0.19 -0.3 -0.306913476664919 -0.300662422295178 -0.1164 -0.256 3012187 CMLD2_000626 O[C@@H]1C=CC(=O)[C@@H]2CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C3=O)c4ccc(F)cc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P19 compound treatment -1.2 -1.21 -1.04 -1.0 -1.13 -0.62 -1.56 -1.56691347666492 -1.53499939637836 -1.8453 -0.9441 3131730 CMLD2_000627 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)C/C=C/[C@H]1C)[C@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P20 compound treatment -1.3 -1.31 -1.12 -0.958 -1.09 -0.6 -1.531 -1.53791347666492 -1.50659005332406 -1.8649 -0.9455 3012188 CMLD2_000628 C[C@H]/1COC(=O)C\C=C\[C@@H](C)[C@H]2O[C@H](COC(=O)C\C=C1)[C@@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P21 compound treatment -1.219 -1.23 -1.05 -1.25 -1.38 -0.76 -0.825 -0.831913476664919 -0.814969494829837 -1.5187 -0.9898 3131731 CMLD2_000629 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P22 compound treatment -2.129 -2.14 -1.83 -0.231 -0.362 -0.2 -1.289 -1.29591347666492 -1.26951898369856 -1.9053 -0.8518 3012189 CMLD2_000630 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)COC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P23 compound treatment 0.093 0.0811 0.07 0.152 0.0212 0.01 -0.147 -0.153913476664919 -0.150778646870792 -0.0402 -0.2418 3131732 CMLD2_000631 CO[C@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](OCc3ccccc3)/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2110 P24 compound treatment -1.431 -1.44 -1.23 -1.163 -1.29 -0.72 -0.415 -0.421913476664919 -0.413320161993247 -1.3638 -0.9186 3131733 CMLD2_000632 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A01 compound treatment -0.833 -0.845 -0.72 -0.677 -0.808 -0.45 -0.895 -0.901913476664919 -0.883543771167792 -1.185 -0.9669 3012190 CMLD2_000633 CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A02 compound treatment -0.034 -0.0459 -0.04 0.552 0.421 0.23 0.391 0.384086523335081 0.376263648412344 0.329 0.7406 3131321 CMLD2_000634 C[C@@H]1/C=C/CC(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A03 compound treatment -0.886 -0.898 -0.77 -1.5 -1.63 -0.9 -0.654 -0.660913476664919 -0.647452334061406 -1.3374 -0.9911 3131734 CMLD2_000635 CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A04 compound treatment -1.033 -1.04 -0.89 0.424 0.293 0.16 -0.364 -0.370913476664919 -0.363358903518451 -0.6321 -0.6463 3131735 CMLD2_000636 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A05 compound treatment 0.172 0.16 0.14 0.29 0.159 0.09 0.429 0.422086523335081 0.413489684138662 0.3686 0.8294 3012191 CMLD2_000637 C[C@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H](CO)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A06 compound treatment -0.6 -0.612 -0.52 0.389 0.258 0.14 -0.25 -0.256913476664919 -0.251680796339497 -0.365 -0.6105 3131736 CMLD2_000638 C[C@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A07 compound treatment -0.964 -0.976 -0.83 -0.971 -1.1 -0.61 -1.083 -1.08991347666492 -1.06771468476116 -1.4498 -0.9759 3012192 CMLD2_000639 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A08 compound treatment -0.25 -0.262 -0.22 -0.516 -0.647 -0.36 -0.852 -0.858913476664919 -0.841419572845906 -0.8214 -0.8727 3131737 CMLD2_000640 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A09 compound treatment 0.241 0.229 0.2 -1.0 -1.13 -0.62 0.607 0.600086523335081 0.587864272540889 0.0917 0.1042 3131738 CMLD2_000641 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)cc2)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A10 compound treatment 1.067 1.06 0.87 0.049 -0.0818 -0.05 1.219 1.21208652333508 1.07487006683143 1.0992 0.7929 3012193 CMLD2_000642 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H](C)c2cc(no2)c3c(C)cc(C)cc3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A11 compound treatment -0.324 -0.336 -0.29 -0.349 -0.48 -0.27 -0.16 -0.166913476664919 -0.163513869619269 -0.4133 -0.9755 3131739 CMLD2_000643 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H](C)c4cn(nn4)[C@@H]5COC[C@H]5O)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A12 compound treatment -0.128 -0.14 -0.12 -0.069 -0.2 -0.11 -0.409 -0.415913476664919 -0.407442366878565 -0.368 -0.8388 3012194 CMLD2_000644 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H]4C=C[C@@H](CC=C)O[C@@H]4CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A13 mock treatment 0.286 0.274 0.23 -0.481 -0.612 -0.34 0.056 0.0490865233350813 0.0480867545092759 -0.0321 -0.0775 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A14 mock treatment 0.607 0.595 0.51 0.31 0.179 0.1 0.087 0.0800865233350813 0.0784553626017987 0.3963 0.7558 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A15 compound treatment -0.906 -0.918 -0.78 0.0 -0.131 -0.07 0.364 0.357086523335081 0.349813570396276 -0.2929 -0.3397 3131740 CMLD2_000645 CCc1cc2CN(CC/C(=N/OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A16 compound treatment -0.758 -0.77 -0.66 -0.543 -0.674 -0.37 -0.909 -0.915913476664919 -0.897258626435383 -1.1131 -0.9485 3131741 CMLD2_000646 CCc1cc2CN(CC/C(=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A17 compound treatment -0.049 -0.0609 -0.05 -0.385 -0.516 -0.29 0.045 0.0380865233350813 0.0373107967990259 -0.1731 -0.5924 3012195 CMLD2_000647 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cc(no5)c6c(C)cc(C)cc6C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A18 compound treatment 0.308 0.296 0.25 0.324 0.193 0.11 0.333 0.326086523335081 0.319444962303753 0.3923 0.9309 3131860 CMLD2_000648 CO[C@H](/C=N/O[C@@H](C)c1cc(no1)c2c(C)cc(C)cc2C)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A19 compound treatment 0.0 -0.0119 -0.01 -0.097 -0.228 -0.13 0.038 0.0310865233350813 0.0304533691652305 -0.061 -0.4692 3012196 CMLD2_000649 C[C@H](ON=C(C)C)c1cc(no1)c2c(C)cc(C)cc2C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A20 compound treatment -0.172 -0.184 -0.16 -0.226 -0.357 -0.2 0.25 0.243086523335081 0.238135463217321 -0.0671 -0.1935 3131861 CMLD2_000650 CO/N=C/[C@@H](C)[C@H](OCc1ccccc1)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A21 compound treatment 0.379 0.367 0.31 -0.697 -0.828 -0.46 0.357 0.350086523335081 0.34295614276248 0.1151 0.1765 3131714 CMLD2_000651 COC(=O)C1=C(C)N(Cc2ccccc2)[C@]3(O[C@]4([C@H]5CCCC(=O)[C@H]53)C(=O)OC)N([C@@H]1c6ccccc6)C4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A22 compound treatment -0.133 -0.145 -0.12 -0.706 -0.837 -0.46 -0.217 -0.223913476664919 -0.219352923208747 -0.4652 -0.8833 3012197 CMLD2_000652 C[C@@H]1CC[C@@H]2N(C[C@@H](COC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A23 mock treatment 0.262 0.25 0.21 -0.514 -0.645 -0.36 -1.407 -1.41391347666492 -1.38511562095397 -0.8819 -0.6099 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 A24 mock treatment 0.615 0.603 0.52 0.879 0.748 0.41 0.542 0.535086523335081 0.524188158798503 0.8391 0.9946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B01 compound treatment -1.065 -1.08 -0.92 -1.324 -1.45 -0.8 -0.793 -0.799913476664919 -0.783621254218201 -1.4482 -0.9974 3131862 CMLD2_000653 CO[C@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B02 compound treatment -1.387 -1.4 -1.2 -0.067 -0.198 -0.11 -1.292 -1.29891347666492 -1.27245788125591 -1.4884 -0.8506 3011062 CMLD2_000654 C[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](Cc2ccccc2)NC1=O)NS(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B03 compound treatment -1.083 -1.09 -0.94 -1.436 -1.57 -0.87 -0.593 -0.599913476664919 -0.587694750395474 -1.3797 -0.9826 3131863 CMLD2_000655 CO[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B04 compound treatment -0.406 -0.418 -0.36 0.353 0.222 0.12 0.5 0.493086523335081 0.48304359299573 0.1435 0.234 3012198 CMLD2_000656 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B05 compound treatment 0.452 0.44 0.38 0.325 0.194 0.11 0.323 0.316086523335081 0.309648637112617 0.458 0.9178 3131864 CMLD2_000657 C[C@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cc(no4)c5c(C)cc(C)cc5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B06 compound treatment -0.154 -0.166 -0.14 -1.042 -1.17 -0.65 0.32 0.313086523335081 0.306709739555276 -0.279 -0.3817 3131865 CMLD2_000658 C[C@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cc(no2)c3c(C)cc(C)cc3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B07 compound treatment -0.32 -0.332 -0.28 -0.156 -0.287 -0.16 -0.6 -0.606913476664919 -0.594552178029269 -0.5986 -0.8834 3012199 CMLD2_000659 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B08 compound treatment -0.4 -0.412 -0.35 0.0 -0.131 -0.07 -0.25 -0.256913476664919 -0.251680796339497 -0.3904 -0.8895 3131866 CMLD2_000660 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B09 compound treatment -1.111 -1.12 -0.96 0.161 0.0302 0.02 0.241 0.234086523335081 0.229318770545299 -0.4123 -0.4176 3131867 CMLD2_000661 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B10 compound treatment -0.077 -0.0889 -0.08 -0.5 -0.631 -0.35 -0.5 -0.506913476664919 -0.496588926117906 -0.5318 -0.8698 3012228 CMLD2_000662 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B11 compound treatment 0.548 0.536 0.46 -1.237 -1.37 -0.76 0.44 0.433086523335081 0.424265641848912 0.0732 0.0747 3131868 CMLD2_000663 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B12 compound treatment 0.442 0.43 0.37 -0.304 -0.435 -0.24 -1.0 -1.00691347666492 -0.986405185674724 -0.4959 -0.4592 3130911 CMLD2_000664 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)COCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B13 mock treatment -0.207 -0.219 -0.19 0.138 0.00719 0.0 0.583 0.576086523335081 0.564353092082162 0.2201 0.3701 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B14 mock treatment -0.419 -0.431 -0.37 -0.133 -0.264 -0.15 0.4 0.393086523335081 0.385080341084367 -0.0746 -0.1349 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B15 compound treatment -0.548 -0.56 -0.48 -0.424 -0.555 -0.31 -0.423 -0.429913476664919 -0.421157222146156 -0.6966 -0.9845 3131869 CMLD2_000665 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B16 compound treatment -0.5 -0.512 -0.44 -0.1 -0.231 -0.13 -0.875 -0.881913476664919 -0.863951120785519 -0.8251 -0.8447 3012230 CMLD2_000666 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B17 compound treatment -0.167 -0.179 -0.15 0.512 0.381 0.21 -0.029 -0.0359134766649187 -0.0351820096153831 0.013 0.0495 3131870 CMLD2_000667 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B18 compound treatment 0.095 0.0831 0.07 0.115 -0.0158 -0.01 0.409 0.402086523335081 0.393897033756389 0.2634 0.6579 3012231 CMLD2_000668 CO[C@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B19 compound treatment 0.4 0.388 0.33 0.071 -0.0598 -0.03 -0.444 -0.450913476664919 -0.441729505047542 -0.0825 -0.1491 3131871 CMLD2_000669 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CON=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B20 compound treatment -0.652 -0.664 -0.57 0.36 0.229 0.13 0.087 0.0800865233350813 0.0784553626017987 -0.2093 -0.3567 3012232 CMLD2_000670 CCc1cc2CN(CC/C(=N/OC)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B21 compound treatment 0.28 0.268 0.23 -0.138 -0.269 -0.15 0.5 0.493086523335081 0.48304359299573 0.3255 0.5865 3131872 CMLD2_000671 C[C@@H]1CC[C@@H]2N(C[C@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B22 compound treatment 0.28 0.268 0.23 0.148 0.0172 0.01 0.478 0.471086523335081 0.46149167757523 0.4043 0.7844 3131873 CMLD2_000672 COc1ccc(OC[C@H]2CN3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B23 mock treatment 0.195 0.183 0.16 0.442 0.311 0.17 0.154 0.147086523335081 0.144090741382412 0.2729 0.9974 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 B24 mock treatment -0.849 -0.861 -0.74 -0.811 -0.942 -0.52 0.441 0.434086523335081 0.425245274368026 -0.48 -0.4815 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C01 compound treatment -1.077 -1.09 -0.93 -0.964 -1.09 -0.61 -1.31 -1.31691347666492 -1.29009126659995 -1.6317 -0.9586 3012233 CMLD2_000673 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C02 compound treatment -2.03 -2.04 -1.75 -2.258 -2.39 -1.32 -0.686 -0.692913476664919 -0.678800574673042 -2.1621 -0.9435 3011181 CMLD2_000674 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C03 compound treatment -0.613 -0.625 -0.53 -0.306 -0.437 -0.24 -0.423 -0.429913476664919 -0.421157222146156 -0.691 -0.9572 3131874 CMLD2_000675 CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CCC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C04 compound treatment -0.406 -0.418 -0.36 -0.219 -0.35 -0.19 -0.25 -0.256913476664919 -0.251680796339497 -0.4632 -0.9693 3131875 CMLD2_000676 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C05 compound treatment -0.143 -0.155 -0.13 -0.118 -0.249 -0.14 -0.565 -0.571913476664919 -0.560265039860292 -0.4793 -0.8098 3012234 CMLD2_000677 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C06 compound treatment -0.194 -0.206 -0.18 -0.187 -0.318 -0.18 -0.12 -0.126913476664919 -0.124328568854724 -0.2748 -0.9885 3131876 CMLD2_000678 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C07 compound treatment -0.259 -0.271 -0.23 -0.098 -0.229 -0.13 -0.118 -0.124913476664919 -0.122369303816497 -0.2774 -0.9536 3131877 CMLD2_000679 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCN3CCCc4nc(C)c(C)cc34)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C08 compound treatment 0.167 0.155 0.13 -0.444 -0.575 -0.32 0.13 0.123086523335081 0.120579560923685 -0.0372 -0.102 3012270 CMLD2_000680 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)cc2)c6ccc(C)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C09 compound treatment 0.968 0.956 0.82 2.361 2.23 0.75 -0.345 -0.351913476664919 -0.344745885655292 0.7067 0.6079 3131878 CMLD2_000681 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C10 compound treatment -0.233 -0.245 -0.21 -0.455 -0.586 -0.32 -0.321 -0.327913476664919 -0.321234705196565 -0.4933 -0.9829 3131879 CMLD2_000682 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C11 mock treatment 0.533 0.521 0.45 0.244 0.113 0.06 -0.222 -0.228913476664919 -0.224251085804315 0.1639 0.326 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C12 mock treatment 0.364 0.352 0.3 0.128 -0.00281 0.0 0.868 0.861086523335081 0.843548360029548 0.66 0.7368 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C13 compound treatment 0.133 0.121 0.1 -0.3 -0.431 -0.24 -0.556 -0.562913476664919 -0.551448347188269 -0.396 -0.6498 3012273 CMLD2_000683 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C14 compound treatment -1.29 -1.3 -1.11 0.054 -0.0768 -0.04 -1.222 -1.22891347666492 -1.20388360491795 -1.3623 -0.8305 3131994 CMLD2_000684 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OCC[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C15 mock treatment 0.182 0.17 0.15 -0.031 -0.162 -0.09 -0.393 -0.399913476664919 -0.391768246572747 -0.1938 -0.4535 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C16 mock treatment -0.357 -0.369 -0.32 0.595 0.464 0.26 0.192 0.185086523335081 0.18131677710873 0.0707 0.1588 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C17 compound treatment -0.267 -0.279 -0.24 0.595 0.464 0.26 -1.0 -1.00691347666492 -0.986405185674724 -0.5591 -0.5341 3131995 CMLD2_000685 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C18 compound treatment -0.615 -0.627 -0.54 -0.586 -0.717 -0.4 -0.318 -0.324913476664919 -0.318295807639224 -0.722 -0.9774 3012274 CMLD2_000686 CO[C@H](/C=N/O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C19 compound treatment -0.542 -0.554 -0.47 0.061 -0.0698 -0.04 0.038 0.0310865233350813 0.0304533691652305 -0.2781 -0.5841 3012275 CMLD2_000687 CC(=NO[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C20 compound treatment 0.091 0.0791 0.07 -0.071 -0.202 -0.11 -1.435 -1.44191347666492 -1.41254533148916 -0.8409 -0.5928 3131996 CMLD2_000688 CO/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C21 compound treatment -0.963 -0.975 -0.83 -0.062 -0.193 -0.11 -0.423 -0.429913476664919 -0.421157222146156 -0.786 -0.8361 3011349 CMLD2_000689 C[C@@H]1CC[C@@H]2N(C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C22 compound treatment -0.111 -0.123 -0.11 0.417 0.286 0.16 -0.08 -0.0869134766649187 -0.0851432680901786 -0.0185 -0.0889 3131997 CMLD2_000690 COc1ccc(OC[C@@H]2CC3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C23 mock treatment -0.259 -0.271 -0.23 0.212 0.0812 0.04 0.2 0.193086523335081 0.18915383726164 0.0014 0.0046 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 C24 mock treatment 0.5 0.488 0.42 -0.3 -0.431 -0.24 0.919 0.912086523335081 0.893509618504344 0.6194 0.6105 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D01 compound treatment -0.743 -0.755 -0.65 -1.031 -1.16 -0.64 -0.906 -0.912913476664919 -0.894319728878042 -1.2597 -0.9871 3012277 CMLD2_000691 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C)[C@@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D02 compound treatment -1.962 -1.97 -1.69 -1.636 -1.77 -0.98 -1.333 -1.33991347666492 -1.31262281453956 -2.296 -0.9768 3131998 CMLD2_000692 CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@H](COC(=O)[C@H](CCSC)NC(=O)C\C=C\[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D03 compound treatment -1.947 -1.96 -1.67 -2.302 -2.43 -1.34 -0.357 -0.363913476664919 -0.356501475884656 -1.9491 -0.8952 3012278 CMLD2_000693 CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)CCC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D04 compound treatment -0.778 -0.79 -0.68 -0.677 -0.808 -0.45 -0.654 -0.660913476664919 -0.647452334061406 -1.0215 -0.9854 3131999 CMLD2_000694 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)/C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D05 compound treatment -0.308 -0.32 -0.27 -0.138 -0.269 -0.15 -0.286 -0.292913476664919 -0.286947567027588 -0.4094 -0.967 3132000 CMLD2_000695 CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D06 compound treatment -0.24 -0.252 -0.22 -0.75 -0.881 -0.49 -0.815 -0.821913476664919 -0.805173169638701 -0.8702 -0.9016 3012279 CMLD2_000696 CC(=O)OC[C@H]1O[C@H](C/C=N/OC2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D07 compound treatment 0.72 0.708 0.61 0.25 0.119 0.07 -0.786 -0.792913476664919 -0.776763826584406 -0.0608 -0.0616 3132001 CMLD2_000697 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1Oc4ccc(OC)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D08 compound treatment -1.071 -1.08 -0.93 0.706 0.575 0.32 0.074 0.0670865233350813 0.0657201398533214 -0.3131 -0.3191 3132002 CMLD2_000698 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/c2ccc(cc2)C(=O)N3[C@@H](CC[C@H](C)[C@H]3c4ccc(C)cc4)C(=O)OC)C=C[C@@H]1Oc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D09 compound treatment 0.679 0.667 0.57 1.13 0.999 0.52 1.966 1.95908652333508 1.31741952318698 1.3901 0.9104 3012280 CMLD2_000699 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)\C=C\CC(=O)OC)C=C[C@@H]1Oc3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D10 compound treatment 0.212 0.2 0.17 0.611 0.48 0.27 -0.097 -0.103913476664919 -0.10179702091511 0.1932 0.5825 3132003 CMLD2_000700 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D11 mock treatment 0.31 0.298 0.25 0.323 0.192 0.11 -1.056 -1.06291347666492 -1.04126460674509 -0.3927 -0.3645 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D12 mock treatment -0.689 -0.701 -0.6 0.61 0.479 0.26 -0.61 -0.616913476664919 -0.604348503220406 -0.542 -0.6081 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D13 compound treatment 0.179 0.167 0.14 -0.062 -0.193 -0.11 0.176 0.169086523335081 0.165642656802912 0.1166 0.4793 3012281 CMLD2_000701 CC1(C)O[C@H]2O[C@H]([C@H](O)CO/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O)[C@H](O)[C@H]2O1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D14 compound treatment -1.04 -1.05 -0.9 -0.815 -0.946 -0.52 -1.103 -1.10991347666492 -1.08730733514343 -1.4488 -0.9628 3132004 CMLD2_000702 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC(C)CN2CCCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D15 mock treatment -0.167 -0.179 -0.15 -0.091 -0.222 -0.12 0.059 0.0520865233350813 0.0510256520666168 -0.1296 -0.64 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D16 mock treatment 0.286 0.274 0.23 0.152 0.0212 0.01 0.1 0.0930865233350813 0.0911905853502759 0.1947 0.7734 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D17 compound treatment 0.679 0.667 0.57 0.028 -0.103 -0.06 -0.179 -0.185913476664919 -0.182126887482429 0.1914 0.3182 3132005 CMLD2_000703 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D18 compound treatment -0.25 -0.262 -0.22 -0.061 -0.192 -0.11 -0.269 -0.275913476664919 -0.270293814202656 -0.3465 -0.9451 3012283 CMLD2_000704 CO[C@H](/C=N/O[C@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D19 compound treatment 0.043 0.0311 0.03 0.259 0.128 0.07 0.76 0.753086523335081 0.737748047965276 0.4822 0.6502 3132006 CMLD2_000705 C[C@@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D20 compound treatment -0.138 -0.15 -0.13 -0.276 -0.407 -0.22 0.148 0.141086523335081 0.13821294626773 -0.124 -0.4226 3012284 CMLD2_000706 CO/N=C/[C@@H](OC)[C@H](C)\C=C\CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D21 compound treatment -0.84 -0.852 -0.73 0.343 0.212 0.12 -0.071 -0.0779134766649187 -0.0763265754181558 -0.3969 -0.5351 3132007 CMLD2_000707 CCCC[C@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D22 compound treatment 0.2 0.188 0.16 0.629 0.498 0.28 -1.065 -1.07191347666492 -1.05008129941711 -0.3544 -0.323 3132008 CMLD2_000708 C[C@H]1CC[C@@H]2N(C[C@@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D23 mock treatment 0.303 0.291 0.25 0.079 -0.0518 -0.03 0.4 0.393086523335081 0.385080341084367 0.3495 0.7608 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 D24 mock treatment 0.232 0.22 0.19 -0.585 -0.716 -0.4 -0.297 -0.303913476664919 -0.297723524737838 -0.2916 -0.5505 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E01 mock treatment -0.045 -0.0569 -0.05 0.296 0.165 0.09 -0.316 -0.322913476664919 -0.316336542600997 -0.158 -0.4748 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E02 mock treatment 0.429 0.417 0.36 0.533 0.402 0.22 0.227 0.220086523335081 0.215603915277708 0.4587 0.9712 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E03 compound treatment -0.426 -0.438 -0.37 -1.484 -1.61 -0.89 -0.208 -0.214913476664919 -0.210536230536724 -0.8529 -0.8612 3012286 CMLD2_000709 CO[C@@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E04 compound treatment -1.63 -1.64 -1.4 -0.062 -0.193 -0.11 -0.957 -0.963913476664919 -0.944280987352837 -1.4173 -0.836 3132009 CMLD2_000710 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)/C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E05 compound treatment 0.346 0.334 0.29 -0.154 -0.285 -0.16 0.35 0.343086523335081 0.336098715128685 0.2681 0.5725 3012287 CMLD2_000711 C[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H](CO)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E06 compound treatment 0.037 0.0251 0.02 -0.125 -0.256 -0.14 0.37 0.363086523335081 0.355691365510958 0.1361 0.3551 3132010 CMLD2_000712 C[C@@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E07 compound treatment -1.125 -1.14 -0.97 -0.387 -0.518 -0.29 -0.76 -0.766913476664919 -0.751293381087451 -1.1602 -0.9197 3012333 CMLD2_000713 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E08 compound treatment 0.154 0.142 0.12 -0.469 -0.6 -0.33 -0.704 -0.710913476664919 -0.696433960017087 -0.5233 -0.6702 3132011 CMLD2_000714 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)cc2)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E09 mock treatment -0.01 -0.0219 -0.02 0.7 0.569 0.31 0.5 0.493086523335081 0.48304359299573 0.4497 0.7797 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E10 mock treatment -0.027 -0.0389 -0.03 -0.343 -0.474 -0.26 -0.074 -0.0809134766649187 -0.0792654729754967 -0.2161 -0.7842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E11 compound treatment 1.083 1.07 0.88 -0.339 -0.47 -0.26 0.862 0.855086523335081 0.837670564914867 0.8423 0.6776 3012334 CMLD2_000715 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H](C)c4cc(no4)c5c(C)cc(C)cc5C)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E12 compound treatment -0.432 -0.444 -0.38 0.258 0.127 0.07 -0.042 -0.0489134766649187 -0.0479172323638604 -0.2062 -0.5302 3132012 CMLD2_000716 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H](C)c4cn(nn4)[C@@H]5COC[C@H]5O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E13 compound treatment -0.08 -0.0919 -0.08 -0.107 -0.238 -0.13 -0.222 -0.228913476664919 -0.224251085804315 -0.2507 -0.9233 3012337 CMLD2_000717 OC[C@H]1O[C@H](CC=C)C=C[C@@H]1O/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E14 compound treatment -0.607 -0.619 -0.53 0.167 0.0362 0.02 0.238 0.231086523335081 0.226379872987958 -0.1633 -0.2835 3132130 CMLD2_000718 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC(C)CN2CCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E15 compound treatment -1.258 -1.27 -1.09 -0.684 -0.815 -0.45 -0.783 -0.789913476664919 -0.773824929027065 -1.3337 -0.9476 3132131 CMLD2_000719 CCc1cc2CN(CC/C(=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E16 compound treatment -0.697 -0.709 -0.61 -0.964 -1.09 -0.61 -0.5 -0.506913476664919 -0.496588926117906 -0.986 -0.996 3132132 CMLD2_000720 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E17 mock treatment 0.111 0.0991 0.08 -0.448 -0.579 -0.32 0.136 0.129086523335081 0.126457356038367 -0.0627 -0.1771 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E18 mock treatment -0.115 -0.127 -0.11 -0.059 -0.19 -0.1 -0.217 -0.223913476664919 -0.219352923208747 -0.2498 -0.9384 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E19 compound treatment -0.192 -0.204 -0.17 -0.212 -0.343 -0.19 0.042 0.0350865233350813 0.034371899241685 -0.1902 -0.7322 3012338 CMLD2_000721 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E20 mock treatment 0.567 0.555 0.47 -0.639 -0.77 -0.43 -0.419 -0.425913476664919 -0.417238692069701 -0.2125 -0.2789 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E21 compound treatment 0.296 0.284 0.24 0.857 0.726 0.4 -0.231 -0.237913476664919 -0.233067778476338 0.2374 0.4532 3131584 CMLD2_000722 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E22 compound treatment 0.028 0.0161 0.01 0.303 0.172 0.1 0.136 0.129086523335081 0.126457356038367 0.1359 0.8556 3012339 CMLD2_000723 COC(=O)C/C=C/[C@@H](C)[C@H](OCc1cccc(c1)c2ccccc2)C3CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E23 mock treatment -1.053 -1.06 -0.91 0.5 0.369 0.2 0.125 0.118086523335081 0.115681398328117 -0.3411 -0.3628 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 E24 mock treatment 0.282 0.27 0.23 0.121 -0.00981 -0.01 0.375 0.368086523335081 0.360589528106526 0.3384 0.7902 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F01 mock treatment 0.077 0.0651 0.06 0.25 0.119 0.07 0.423 0.416086523335081 0.40761188902398 0.3055 0.7333 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F02 mock treatment -0.038 -0.0499 -0.04 0.333 0.202 0.11 0.28 0.273086523335081 0.26752443879073 0.1943 0.6632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F03 compound treatment 0.04 0.0281 0.02 0.333 0.202 0.11 0.148 0.141086523335081 0.13821294626773 0.1582 0.8821 3132133 CMLD2_000724 C[C@H]1/C=C/CC(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)/C=C/CC(=O)OC[C@@H]1NS(=O)(=O)c3ccc(C)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F04 compound treatment -0.75 -0.762 -0.65 0.308 0.177 0.1 0.462 0.455086523335081 0.445817557269412 -0.0622 -0.0782 3012198 CMLD2_000725 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F05 compound treatment -0.696 -0.708 -0.61 -0.161 -0.292 -0.16 0.148 0.141086523335081 0.13821294626773 -0.3628 -0.5655 3132134 CMLD2_000726 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F06 compound treatment -0.64 -0.652 -0.56 0.071 -0.0598 -0.03 -0.577 -0.583913476664919 -0.572020630089656 -0.6712 -0.8396 3012341 CMLD2_000727 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F07 compound treatment -0.308 -0.32 -0.27 -0.515 -0.646 -0.36 -0.96 -0.966913476664919 -0.947219884910178 -0.9108 -0.8687 3132135 CMLD2_000728 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCc4nc(C)c(C)cc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F08 compound treatment 0.375 0.363 0.31 0.04 -0.0908 -0.05 0.68 0.673086523335081 0.659377446436185 0.531 0.7268 3132136 CMLD2_000729 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F09 mock treatment -0.167 -0.179 -0.15 0.387 0.256 0.14 0.346 0.339086523335081 0.33218018505223 0.1852 0.4723 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F10 mock treatment 0.417 0.405 0.35 0.276 0.145 0.08 0.565 0.558086523335081 0.546719706738117 0.562 0.8617 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F11 compound treatment -0.714 -0.726 -0.62 0.167 0.0362 0.02 0.923 0.916086523335081 0.897428148580798 0.1713 0.157 3012342 CMLD2_000730 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F12 compound treatment 0.698 0.686 0.59 -0.209 -0.34 -0.19 -0.111 -0.117913476664919 -0.115511876182701 0.1636 0.2611 3132137 CMLD2_000731 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F13 compound treatment -1.087 -1.1 -0.94 -0.25 -0.381 -0.21 -0.957 -0.963913476664919 -0.944280987352837 -1.2092 -0.8966 3010880 CMLD2_000732 O[C@@H](COCc1ccco1)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F14 compound treatment -0.852 -0.864 -0.74 -0.308 -0.439 -0.24 -0.261 -0.267913476664919 -0.262456754049747 -0.718 -0.875 3012343 CMLD2_000733 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F15 compound treatment -0.815 -0.827 -0.71 -0.207 -0.338 -0.19 -0.346 -0.352913476664919 -0.345725518174406 -0.7156 -0.8847 3132138 CMLD2_000734 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F16 compound treatment -1.0 -1.01 -0.87 -0.2 -0.331 -0.18 0.517 0.510086523335081 0.499697345820662 -0.3166 -0.3117 3132139 CMLD2_000735 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1Oc6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F17 mock treatment -0.52 -0.532 -0.45 0.194 0.0632 0.03 0.259 0.252086523335081 0.246952155889344 -0.0998 -0.1925 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F18 mock treatment -0.043 -0.0549 -0.05 0.172 0.0412 0.02 0.115 0.108086523335081 0.10588507313698 0.0472 0.3998 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F19 compound treatment -0.036 -0.0479 -0.04 0.111 -0.0198 -0.01 0.32 0.313086523335081 0.306709739555276 0.1471 0.4752 3012344 CMLD2_000736 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F20 mock treatment 0.609 0.597 0.51 -0.519 -0.65 -0.36 0.167 0.160086523335081 0.15682596413089 0.178 0.2766 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F21 compound treatment 0.207 0.195 0.17 0.586 0.455 0.25 0.586 0.579086523335081 0.567291989639503 0.5691 0.8856 3012345 CMLD2_000737 C[C@@H]1CC[C@@H]2N(C[C@@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F22 compound treatment 0.2 0.188 0.16 0.172 0.0412 0.02 0.0 -0.00691347666491874 -0.00677266656108768 0.1021 0.6279 3132140 CMLD2_000738 CO[C@@H]([C@H](C)/C=C/CC(=O)OCCCc1ccccc1)C2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F23 mock treatment 0.147 0.135 0.12 0.406 0.275 0.15 -0.043 -0.0499134766649187 -0.048896864882974 0.1263 0.6405 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 F24 mock treatment 0.314 0.302 0.26 0.512 0.381 0.21 0.595 0.588086523335081 0.576108682311526 0.6034 0.9065 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G01 compound treatment -0.5 -0.512 -0.44 -0.741 -0.872 -0.48 -0.692 -0.698913476664919 -0.684678369787724 -0.9262 -0.9804 3132141 CMLD2_000739 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@@H](COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G02 compound treatment -1.367 -1.38 -1.18 0.69 0.559 0.31 -0.5 -0.506913476664919 -0.496588926117906 -0.789 -0.5995 3012346 CMLD2_000740 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G03 mock treatment -0.296 -0.308 -0.26 -0.367 -0.498 -0.28 -0.222 -0.228913476664919 -0.224251085804315 -0.4403 -0.9964 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G04 mock treatment -0.143 -0.155 -0.13 0.686 0.555 0.31 0.212 0.205086523335081 0.200909427491003 0.2167 0.5557 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G05 compound treatment -0.148 -0.16 -0.14 -0.811 -0.942 -0.52 -0.444 -0.450913476664919 -0.441729505047542 -0.6345 -0.9113 3132142 CMLD2_000741 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1Oc3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G06 compound treatment -1.281 -1.29 -1.11 -0.462 -0.593 -0.33 -1.423 -1.42991347666492 -1.40078974125979 -1.6362 -0.9018 3012347 CMLD2_000742 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G07 mock treatment 0.071 0.0591 0.05 0.026 -0.105 -0.06 -0.241 -0.247913476664919 -0.242864103667474 -0.1445 -0.5671 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G08 mock treatment -0.6 -0.612 -0.52 0.276 0.145 0.08 0.391 0.384086523335081 0.376263648412344 -0.0385 -0.0593 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G09 compound treatment -0.37 -0.382 -0.33 -0.393 -0.524 -0.29 0.72 0.713086523335081 0.69856274720073 0.0477 0.0579 3132143 CMLD2_000743 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OCC[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G10 compound treatment -0.704 -0.716 -0.61 3.143 3.01 0.83 -0.034 -0.0409134766649187 -0.0400801722109513 0.1037 0.1003 3132144 CMLD2_000744 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C\3/[C@H](O)[C@H](Oc4ccc(OC)cc34)c5cccc(OC)c5)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G11 compound treatment 0.063 0.0511 0.04 0.121 -0.00981 -0.01 -0.231 -0.237913476664919 -0.233067778476338 -0.1125 -0.4741 3132145 CMLD2_000745 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G12 compound treatment 0.396 0.384 0.33 -0.795 -0.926 -0.51 -0.026 -0.0329134766649187 -0.0322431120580422 -0.1244 -0.2043 3012401 CMLD2_000746 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H](C)c4cc(no4)c5c(C)cc(C)cc5C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G13 compound treatment 1.1 1.09 0.89 0.029 -0.102 -0.06 0.208 0.201086523335081 0.196990897414549 0.5939 0.6517 3132146 CMLD2_000747 C[C@@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@@H]7COC[C@H]7O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G14 compound treatment -0.409 -0.421 -0.36 -0.115 -0.246 -0.14 -0.455 -0.461913476664919 -0.452505462757792 -0.5475 -0.9218 3012403 CMLD2_000748 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G15 compound treatment -1.04 -1.05 -0.9 0.115 -0.0158 -0.01 -0.667 -0.673913476664919 -0.660187556809883 -0.9055 -0.8116 3132147 CMLD2_000749 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G16 compound treatment 0.444 0.432 0.37 0.486 0.355 0.2 0.192 0.185086523335081 0.18131677710873 0.4313 0.9459 3012404 CMLD2_000750 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G17 compound treatment -0.52 -0.532 -0.45 -0.16 -0.291 -0.16 -0.1 -0.106913476664919 -0.104735918472451 -0.4158 -0.8425 3132148 CMLD2_000751 CO[C@H](/C=N/OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G18 compound treatment 0.103 0.0911 0.08 -0.024 -0.155 -0.09 0.28 0.273086523335081 0.26752443879073 0.15 0.5148 3132267 CMLD2_000752 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CON=C(C)C)c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G19 mock treatment -0.037 -0.0489 -0.04 0.226 0.0952 0.05 -0.087 -0.0939134766649187 -0.092000695723974 -0.0469 -0.4115 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G20 mock treatment 0.231 0.219 0.19 0.5 0.369 0.2 0.05 0.0430865233350813 0.0422089593945941 0.2503 0.8934 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G21 compound treatment 0.552 0.54 0.46 0.368 0.237 0.13 -0.409 -0.415913476664919 -0.407442366878565 0.1071 0.1701 3012405 CMLD2_000753 C[C@@H]1CC[C@@H]2N(C[C@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G22 compound treatment 0.076 0.0641 0.05 2.881 2.75 0.81 0.171 0.164086523335081 0.160744494207344 0.591 0.7157 3132268 CMLD2_000754 CO[C@H]([C@@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)CO)C2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G23 mock treatment 0.5 0.488 0.42 0.118 -0.0128 -0.01 -1.167 -1.17391347666492 -1.1500038163667 -0.4271 -0.3491 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 G24 mock treatment 0.097 0.0851 0.07 -0.333 -0.464 -0.26 0.286 0.279086523335081 0.273402233905412 0.0519 0.1359 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H01 compound treatment -0.192 -0.204 -0.17 -1.0 -1.13 -0.62 0.065 0.0580865233350813 0.0569034471812987 -0.4286 -0.6581 3012408 CMLD2_000755 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H02 compound treatment -1.148 -1.16 -0.99 -0.875 -1.01 -0.56 -1.138 -1.14491347666492 -1.12159447331241 -1.5411 -0.965 3132269 CMLD2_000756 C[C@H]/1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C\C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H03 mock treatment 0.103 0.0911 0.08 0.514 0.383 0.21 0.5 0.493086523335081 0.48304359299573 0.4461 0.8368 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H04 mock treatment 0.115 0.103 0.09 0.429 0.298 0.16 0.379 0.372086523335081 0.36450805818298 0.3565 0.8703 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H05 compound treatment 0.08 0.0681 0.06 0.303 0.172 0.1 -0.069 -0.0759134766649187 -0.0743673103799286 0.0456 0.3404 3132270 CMLD2_000757 CC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H06 compound treatment -1.52 -1.53 -1.31 -1.167 -1.3 -0.72 -0.268 -0.274913476664919 -0.269314181683542 -1.3258 -0.8737 3012411 CMLD2_000758 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCN3CCCCc4nc(C)c(C)cc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H07 mock treatment 0.25 0.238 0.2 0.217 0.0862 0.05 0.381 0.374086523335081 0.366467323221208 0.3566 0.8452 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H08 compound treatment 0.08 0.0681 0.06 0.167 0.0362 0.02 0.143 0.136086523335081 0.133314783672162 0.1222 0.8318 3132271 CMLD2_000759 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H09 compound treatment 0.0 -0.0119 -0.01 0.706 0.575 0.32 -0.152 -0.158913476664919 -0.15567680946636 0.0878 0.2479 3132272 CMLD2_000760 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC(C)CN2CCCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H10 compound treatment 0.724 0.712 0.61 0.68 0.549 0.3 0.464 0.457086523335081 0.447776822307639 0.7853 0.9642 3012412 CMLD2_000761 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C\2/[C@H](O)[C@H](Oc3ccc(OC)cc23)c4cccc(OC)c4)C=C[C@@H]1Oc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H11 compound treatment -0.2 -0.212 -0.18 -0.143 -0.274 -0.15 -0.667 -0.673913476664919 -0.660187556809883 -0.5731 -0.8174 3132273 CMLD2_000762 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H12 compound treatment -0.037 -0.0489 -0.04 0.48 0.349 0.19 -0.979 -0.985913476664919 -0.965832902773337 -0.4703 -0.4771 3132274 CMLD2_000763 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H13 compound treatment -0.037 -0.0489 -0.04 0.414 0.283 0.16 0.31 0.303086523335081 0.296913414364139 0.2377 0.7026 3012414 CMLD2_000764 C[C@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@H](CO)Cc7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H14 compound treatment -1.13 -1.14 -0.98 -1.0 -1.13 -0.62 -0.474 -0.480913476664919 -0.471118480620951 -1.1965 -0.9562 3132275 CMLD2_000765 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)COCc2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H15 compound treatment -0.727 -0.739 -0.63 -0.788 -0.919 -0.51 -0.355 -0.361913476664919 -0.354542210846428 -0.8626 -0.975 3012415 CMLD2_000766 CCc1cc2CN(CC/C(=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H16 compound treatment -0.333 -0.345 -0.29 -0.579 -0.71 -0.39 -0.312 -0.318913476664919 -0.312418012524542 -0.5771 -0.992 3132276 CMLD2_000767 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H17 compound treatment -0.091 -0.103 -0.09 -0.103 -0.234 -0.13 0.069 0.0620865233350813 0.0608219772577532 -0.0903 -0.5382 3132277 CMLD2_000768 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)\C=C\CC(=O)OC)C=C[C@@H]1Oc2ccc(OC)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H18 compound treatment 0.346 0.334 0.29 -0.879 -1.01 -0.56 0.267 0.260086523335081 0.254789216042253 -0.0101 -0.015 3012416 CMLD2_000769 CCCNC(=O)OC[C@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc2ccc(OC)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H19 mock treatment 0.053 0.0411 0.04 0.045 -0.0858 -0.05 0.318 0.311086523335081 0.304750474517049 0.1689 0.544 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H20 mock treatment -0.154 -0.166 -0.14 0.241 0.11 0.06 -0.346 -0.352913476664919 -0.345725518174406 -0.2463 -0.6506 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H21 compound treatment 0.706 0.694 0.59 0.553 0.422 0.23 -0.161 -0.167913476664919 -0.164493502138383 0.3824 0.5806 3132278 CMLD2_000770 C[C@@H]1CC[C@@H]2N(C[C@H](COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H22 compound treatment 0.1 0.0881 0.08 0.481 0.35 0.19 0.0 -0.00691347666491874 -0.00677266656108768 0.1513 0.7283 3012418 CMLD2_000771 CO[C@H]1[C@H](C)/C(=C\CCOCC#CC)/c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H23 mock treatment 0.273 0.261 0.22 0.351 0.22 0.12 0.256 0.249086523335081 0.244013258332003 0.3401 0.9649 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 H24 mock treatment -0.036 -0.0479 -0.04 -0.073 -0.204 -0.11 -0.077 -0.0839134766649187 -0.0822043705328377 -0.1361 -0.9367 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I01 compound treatment -0.875 -0.887 -0.76 0.182 0.0512 0.03 0.211 0.204086523335081 0.19992979497189 -0.3061 -0.39 3132279 CMLD2_000772 CO[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC(=O)CCC[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I02 compound treatment -0.783 -0.795 -0.68 -0.389 -0.52 -0.29 -0.8 -0.806913476664919 -0.790478681851996 -1.0146 -0.9383 3012419 CMLD2_000773 C[C@@H]/1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C\C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I03 compound treatment -0.207 -0.219 -0.19 -0.897 -1.03 -0.57 0.091 0.0840865233350813 0.0823738926782532 -0.3884 -0.6434 3132280 CMLD2_000774 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)c6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I04 compound treatment -0.531 -0.543 -0.46 -0.333 -0.464 -0.26 0.25 0.243086523335081 0.238135463217321 -0.2785 -0.4791 3132281 CMLD2_000775 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I05 mock treatment 0.04 0.0281 0.02 0.0 -0.131 -0.07 0.05 0.0430865233350813 0.0422089593945941 -0.0035 -0.04 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I06 mock treatment 0.152 0.14 0.12 0.5 0.369 0.2 0.0 -0.00691347666491874 -0.00677266656108768 0.1831 0.7734 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I07 compound treatment -1.125 -1.14 -0.97 -0.225 -0.356 -0.2 -1.583 -1.58991347666492 -1.55753094431797 -1.574 -0.8524 3012420 CMLD2_000776 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I08 compound treatment 0.122 0.11 0.09 -0.333 -0.464 -0.26 -0.4 -0.406913476664919 -0.398625674206542 -0.3238 -0.6701 3132282 CMLD2_000777 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)cc2)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I09 compound treatment -0.407 -0.419 -0.36 0.136 0.00519 0.0 -0.917 -0.923913476664919 -0.905095686588292 -0.7277 -0.7476 3012421 CMLD2_000778 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC(C)CN2CCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I10 compound treatment 0.742 0.73 0.62 0.257 0.126 0.07 -0.238 -0.244913476664919 -0.239925206110133 0.2622 0.3899 3132283 CMLD2_000779 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C4)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I11 compound treatment 0.295 0.283 0.24 -1.293 -1.42 -0.79 -0.308 -0.314913476664919 -0.308499482448088 -0.4926 -0.5603 3012422 CMLD2_000780 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@H]4O[C@@H](C=C[C@@H]4Oc5ccc(OC)cc5)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I12 compound treatment -0.073 -0.0849 -0.07 -0.742 -0.873 -0.48 0.125 0.118086523335081 0.115681398328117 -0.2536 -0.5059 3012473 CMLD2_000781 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I13 compound treatment -0.308 -0.32 -0.27 0.25 0.119 0.07 -0.952 -0.958913476664919 -0.939382824757269 -0.6622 -0.6753 3132284 CMLD2_000782 C[C@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cc(no6)c7c(C)cc(C)cc7C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I14 compound treatment 0.379 0.367 0.31 0.214 0.0832 0.05 0.409 0.402086523335081 0.393897033756389 0.4352 0.8605 3012475 CMLD2_000783 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H](C)c2cn(nn2)[C@@H]3COC[C@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I15 compound treatment -0.917 -0.929 -0.79 -1.062 -1.19 -0.66 -1.0 -1.00691347666492 -0.986405185674724 -1.4087 -0.9866 3132285 CMLD2_000784 CCc1cc2CN(CC/C(=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I16 compound treatment -0.333 -0.345 -0.29 -0.276 -0.407 -0.22 -0.391 -0.397913476664919 -0.389808981534519 -0.5251 -0.976 3012476 CMLD2_000785 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I17 compound treatment 0.056 0.0441 0.04 0.412 0.281 0.16 -0.187 -0.193913476664919 -0.189963947635338 0.0018 0.0074 3132408 CMLD2_000786 CO[C@H](/C=N/OCC[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I18 compound treatment 0.129 0.117 0.1 -1.286 -1.42 -0.78 0.16 0.153086523335081 0.149968536497094 -0.3076 -0.3829 3012477 CMLD2_000787 CC(=NOCC[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I19 compound treatment 0.303 0.291 0.25 -1.235 -1.37 -0.75 -0.963 -0.969913476664919 -0.950158782467519 -0.8406 -0.6786 3132409 CMLD2_000788 CO/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I20 mock treatment 0.148 0.136 0.12 -0.633 -0.764 -0.42 -0.848 -0.854913476664919 -0.837501042769451 -0.66 -0.6984 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I21 mock treatment -0.148 -0.16 -0.14 -0.258 -0.389 -0.21 0.292 0.285086523335081 0.279280029020094 -0.0417 -0.1104 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I22 mock treatment 0.357 0.345 0.3 0.194 0.0632 0.03 -0.227 -0.233913476664919 -0.229149248399883 0.0582 0.1552 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I23 mock treatment 0.5 0.488 0.42 0.095 -0.0358 -0.02 0.026 0.0190865233350813 0.0186977789358669 0.2403 0.5746 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 I24 mock treatment 0.289 0.277 0.24 0.081 -0.0498 -0.03 0.091 0.0840865233350813 0.0823738926782532 0.1685 0.6675 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J01 compound treatment -0.226 -0.238 -0.2 -1.696 -1.83 -1.01 -1.0 -1.00691347666492 -0.986405185674724 -1.2698 -0.8904 3132410 CMLD2_000789 CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J02 compound treatment -1.321 -1.33 -1.14 -0.375 -0.506 -0.28 -0.667 -0.673913476664919 -0.660187556809883 -1.2006 -0.8916 3012478 CMLD2_000790 CO[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J03 compound treatment -0.038 -0.0499 -0.04 0.081 -0.0498 -0.03 0.08 0.0730865233350813 0.0715979349680032 8.0E-4 0.0094 3132411 CMLD2_000791 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J04 compound treatment -0.48 -0.492 -0.42 -0.29 -0.421 -0.23 -0.192 -0.198913476664919 -0.194862110230906 -0.4896 -0.9441 3132412 CMLD2_000792 CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J05 mock treatment -0.125 -0.137 -0.12 0.303 0.172 0.1 -0.56 -0.566913476664919 -0.555366877264724 -0.3333 -0.5791 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J06 mock treatment -0.087 -0.0989 -0.08 0.188 0.0572 0.03 0.724 0.717086523335081 0.702481277277185 0.375 0.5295 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J07 compound treatment -2.038 -2.05 -1.75 -0.511 -0.642 -0.35 -1.852 -1.85891347666492 -1.82105209195954 -2.2681 -0.8887 3012479 CMLD2_000793 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J08 compound treatment -0.083 -0.0949 -0.08 0.0 -0.131 -0.07 -0.778 -0.784913476664919 -0.768926766431496 -0.5325 -0.6857 3012480 CMLD2_000794 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](O)COCc3ccco3)cc2)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J09 compound treatment -0.167 -0.179 -0.15 0.214 0.0832 0.05 -0.154 -0.160913476664919 -0.157636074504588 -0.1528 -0.6808 3132413 CMLD2_000795 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J10 compound treatment -0.333 -0.345 -0.29 -0.103 -0.234 -0.13 -0.19 -0.196913476664919 -0.192902845192679 -0.3562 -0.9491 3132414 CMLD2_000796 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCCc5nc(C)c(C)cc45)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J11 compound treatment 0.111 0.0991 0.08 -0.725 -0.856 -0.47 -0.462 -0.468913476664919 -0.459362890391588 -0.4893 -0.7361 3132415 CMLD2_000797 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/2\C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4[C@@H](CC[C@H]32)C(=O)N(CC)C4=O)C=C[C@@H]1Oc5ccc(OC)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J12 compound treatment -0.324 -0.336 -0.29 0.196 0.0652 0.04 -0.324 -0.330913476664919 -0.324173602753906 -0.3322 -0.7643 3012481 CMLD2_000798 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/O[C@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J13 compound treatment 0.444 0.432 0.37 -0.879 -1.01 -0.56 -0.167 -0.173913476664919 -0.170371297253065 -0.2072 -0.3 3132416 CMLD2_000799 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J14 compound treatment 2.731 2.72 1.28 1.72 1.59 0.65 0.769 0.762086523335081 0.746564740637298 1.5499 0.9552 3012482 CMLD2_000800 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J15 compound treatment -1.146 -1.16 -0.99 -1.146 -1.28 -0.71 -1.108 -1.11491347666492 -1.092205497739 -1.6096 -0.9849 3132417 CMLD2_000801 CCc1cc2CN(CC/C(=N/OC[C@@H](O)COCc3ccco3)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J16 compound treatment -0.222 -0.234 -0.2 -0.067 -0.198 -0.11 0.6 0.593086523335081 0.581006844907094 0.1569 0.2514 3012484 CMLD2_000802 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J17 compound treatment 0.133 0.121 0.1 -0.621 -0.752 -0.42 -0.522 -0.528913476664919 -0.518140841538406 -0.4792 -0.7129 3132418 CMLD2_000803 CO[C@H](/C=N/OC(C)CN1CCCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J18 compound treatment -0.55 -0.562 -0.48 -0.5 -0.631 -0.35 -0.6 -0.606913476664919 -0.594552178029269 -0.8219 -0.9783 3012486 CMLD2_000804 CC(CN1CCCCc2nc(C)c(C)cc12)ON=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J19 compound treatment -0.68 -0.692 -0.59 0.029 -0.102 -0.06 -0.562 -0.568913476664919 -0.557326142302951 -0.6958 -0.8541 3132419 CMLD2_000805 CO/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J20 mock treatment 0.44 0.428 0.37 0.313 0.182 0.1 -0.393 -0.399913476664919 -0.391768246572747 0.0433 0.0794 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J21 mock treatment 0.148 0.136 0.12 0.0 -0.131 -0.07 0.615 0.608086523335081 0.595701332693798 0.3694 0.6043 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J22 mock treatment -0.115 -0.127 -0.11 0.313 0.182 0.1 -0.75 -0.756913476664919 -0.741497055896315 -0.4326 -0.5721 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J23 mock treatment 0.0 -0.0119 -0.01 0.061 -0.0698 -0.04 -0.185 -0.191913476664919 -0.18800468259711 -0.1367 -0.7112 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 J24 mock treatment 0.674 0.662 0.57 0.545 0.414 0.23 0.614 0.607086523335081 0.594721700174685 0.8024 0.9413 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K01 compound treatment -0.094 -0.106 -0.09 -0.571 -0.702 -0.39 -1.875 -1.88191347666492 -1.84358363989916 -1.3406 -0.7108 3132420 CMLD2_000806 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K02 compound treatment 1.441 1.43 1.01 0.619 0.488 0.27 -1.036 -1.04291347666492 -1.02167195636281 0.149 0.1019 3012487 CMLD2_000807 C[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K03 compound treatment -0.538 -0.55 -0.47 0.143 0.0122 0.01 -0.476 -0.482913476664919 -0.473077745659178 -0.5407 -0.8106 3132421 CMLD2_000808 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OCC[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)/C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K04 compound treatment -0.129 -0.141 -0.12 0.629 0.498 0.28 0.031 0.0240865233350813 0.023595941531435 0.103 0.3418 3132422 CMLD2_000809 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K05 compound treatment -0.793 -0.805 -0.69 0.429 0.298 0.16 -0.593 -0.599913476664919 -0.587694750395474 -0.6415 -0.6974 3012488 CMLD2_000810 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K06 compound treatment -0.781 -0.793 -0.68 -0.886 -1.02 -0.56 -1.083 -1.08991347666492 -1.06771468476116 -1.3323 -0.9627 3132423 CMLD2_000811 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K07 mock treatment -0.138 -0.15 -0.13 0.067 -0.0638 -0.04 -0.259 -0.265913476664919 -0.260497489011519 -0.2447 -0.8369 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K08 mock treatment 0.625 0.613 0.52 0.0 -0.131 -0.07 -0.19 -0.196913476664919 -0.192902845192679 0.1496 0.2655 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K09 compound treatment -0.379 -0.391 -0.33 -0.379 -0.51 -0.28 -0.821 -0.827913476664919 -0.811050964753383 -0.8239 -0.8942 3132424 CMLD2_000812 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K10 compound treatment -0.231 -0.243 -0.21 -0.467 -0.598 -0.33 -0.333 -0.339913476664919 -0.332990295425929 -0.5029 -0.9803 3011824 CMLD2_000813 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCc5nc(C)c(C)cc45)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K11 compound treatment -0.667 -0.679 -0.58 0.073 -0.0578 -0.03 -0.491 -0.497913476664919 -0.487772233445883 -0.6352 -0.837 3132425 CMLD2_000814 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OCC[C@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K12 compound treatment -0.556 -0.568 -0.49 0.55 0.419 0.23 0.375 0.368086523335081 0.360589528106526 0.0616 0.0951 3132426 CMLD2_000815 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O)c8ccccc8)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K13 compound treatment 0.071 0.0591 0.05 -0.036 -0.167 -0.09 -0.087 -0.0939134766649187 -0.092000695723974 -0.0771 -0.5522 3011825 CMLD2_000816 CC(=O)OC[C@H]1O[C@@H](O/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K14 compound treatment 0.1 0.0881 0.08 -0.194 -0.325 -0.18 -0.542 -0.548913476664919 -0.537733491920678 -0.3706 -0.648 3132547 CMLD2_000817 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H](C)c2cc(no2)c3c(C)cc(C)cc3C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K15 mock treatment -0.364 -0.376 -0.32 0.0 -0.131 -0.07 -0.241 -0.247913476664919 -0.242864103667474 -0.3675 -0.898 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K16 mock treatment -0.214 -0.226 -0.19 -0.059 -0.19 -0.1 -0.667 -0.673913476664919 -0.660187556809883 -0.5532 -0.7951 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K17 compound treatment 0.138 0.126 0.11 -0.083 -0.214 -0.12 0.037 0.0300865233350813 0.0294737366461168 0.0111 0.068 3011826 CMLD2_000818 CO[C@H](/C=N/OC(C)CN1CCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K18 compound treatment 0.077 0.0651 0.06 -0.389 -0.52 -0.29 0.083 0.0760865233350813 0.0745368325253441 -0.0907 -0.3003 3132548 CMLD2_000819 CC(CN1CCCc2nc(C)c(C)cc12)ON=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K19 compound treatment 0.107 0.0951 0.08 0.207 0.0762 0.04 -0.304 -0.310913476664919 -0.304580952371633 -0.1046 -0.3288 3011827 CMLD2_000820 CO/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K20 compound treatment -0.92 -0.932 -0.8 -0.226 -0.357 -0.2 0.087 0.0800865233350813 0.0784553626017987 -0.5286 -0.641 3131977 CMLD2_000821 COC(=O)C1=C2N(Cc3ccccc3)C(=C([C@H](N2C(=O)[C@@](O)(C1)C(=O)OC)c4ccccc4)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K21 compound treatment 0.742 0.73 0.62 0.265 0.134 0.07 0.385 0.378086523335081 0.370385853297662 0.6171 0.8457 3132549 CMLD2_000822 C[C@@H]1CC[C@@H]2N(C[C@H](Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K22 compound treatment 0.2 0.188 0.16 -0.125 -0.256 -0.14 -0.192 -0.198913476664919 -0.194862110230906 -0.1012 -0.3497 3132550 CMLD2_000823 CCO[C@@H]([C@H](C)[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)c1cc(OC)cc([N+](=O)[O-])c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K23 mock treatment 0.179 0.167 0.14 0.316 0.185 0.1 -0.032 -0.0389134766649187 -0.038120907172724 0.1196 0.6649 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 K24 mock treatment 0.459 0.447 0.38 0.237 0.106 0.06 0.026 0.0190865233350813 0.0186977789358669 0.2654 0.6854 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L01 compound treatment 0.154 0.142 0.12 -0.452 -0.583 -0.32 0.111 0.104086523335081 0.101966543060526 -0.0569 -0.1585 3011828 CMLD2_000824 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L02 compound treatment -0.562 -0.574 -0.49 -0.812 -0.943 -0.52 -0.333 -0.339913476664919 -0.332990295425929 -0.7764 -0.9835 3132551 CMLD2_000825 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCc3ccccc3)NC(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L03 compound treatment 0.575 0.563 0.48 0.614 0.483 0.27 0.105 0.0980865233350812 0.0960887479458441 0.4877 0.8725 3011829 CMLD2_000826 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L04 compound treatment -0.656 -0.668 -0.57 -1.154 -1.28 -0.71 -0.567 -0.573913476664919 -0.562224304898519 -1.0643 -0.994 3132552 CMLD2_000827 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L05 compound treatment -0.536 -0.548 -0.47 -0.472 -0.603 -0.33 -0.472 -0.478913476664919 -0.469159215582724 -0.7337 -0.9888 3132553 CMLD2_000828 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C/C[C@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L06 compound treatment -1.2 -1.21 -1.04 -1.314 -1.44 -0.8 -1.0 -1.00691347666492 -0.986405185674724 -1.6288 -0.9941 3011830 CMLD2_000829 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L07 mock treatment 0.091 0.0791 0.07 0.12 -0.0108 -0.01 -0.15 -0.156913476664919 -0.153717544428133 -0.0531 -0.3162 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L08 mock treatment 0.04 0.0281 0.02 0.1 -0.0308 -0.02 0.621 0.614086523335081 0.60157912780848 0.3514 0.5834 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L09 compound treatment -0.964 -0.976 -0.83 -0.757 -0.888 -0.49 -1.375 -1.38191347666492 -1.35376738034234 -1.5466 -0.9293 3132554 CMLD2_000830 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\OC[C@@H](O)COCc2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L10 compound treatment -0.219 -0.231 -0.2 -0.385 -0.516 -0.29 0.296 0.289086523335081 0.283198559096549 -0.115 -0.257 3011831 CMLD2_000831 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L11 compound treatment -0.971 -0.983 -0.84 -0.359 -0.49 -0.27 -0.78 -0.786913476664919 -0.770886031469724 -1.0866 -0.927 3132555 CMLD2_000832 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC(C)CN4CCCCc5nc(C)c(C)cc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L12 compound treatment 0.25 0.238 0.2 0.333 0.202 0.11 0.264 0.257086523335081 0.251850318484912 0.3275 0.9559 3132556 CMLD2_000833 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)C=C[C@@H]1Oc7ccc(OC)cc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L13 compound treatment -0.071 -0.0829 -0.07 -1.8 -1.93 -1.07 0.27 0.263086523335081 0.257728113599594 -0.5082 -0.462 3011832 CMLD2_000834 C[C@@H](O/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O)c6cn(nn6)[C@H](CO)Cc7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L14 compound treatment 0.567 0.555 0.47 0.029 -0.102 -0.06 -0.261 -0.267913476664919 -0.262456754049747 0.09 0.1651 3132557 CMLD2_000835 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L15 mock treatment -0.029 -0.0409 -0.03 -0.132 -0.263 -0.15 0.156 0.149086523335081 0.14605000642064 -0.0197 -0.0943 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L16 mock treatment 0.065 0.0531 0.05 -0.229 -0.36 -0.2 0.419 0.412086523335081 0.403693358947526 0.1445 0.3195 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L17 compound treatment -0.032 -0.0439 -0.04 0.438 0.307 0.17 -0.25 -0.256913476664919 -0.251680796339497 -0.069 -0.2254 3132558 CMLD2_000836 CO[C@H](/C=N/OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L18 compound treatment -0.429 -0.441 -0.38 -0.14 -0.271 -0.15 0.212 0.205086523335081 0.200909427491003 -0.1881 -0.4155 3011833 CMLD2_000837 CC(=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L19 compound treatment -0.692 -0.704 -0.6 0.176 0.0452 0.02 0.37 0.363086523335081 0.355691365510958 -0.1277 -0.1826 3011834 CMLD2_000838 CO/N=C/c1ccc(cc1)C(=O)N2[C@@H](CC[C@H](C)[C@H]2c3ccc(C)cc3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L20 compound treatment 0.0 -0.0119 -0.01 -0.111 -0.242 -0.13 0.229 0.222086523335081 0.217563180315935 0.0426 0.1667 3132559 CMLD2_000839 CCC(=O)[C@]1(O)[C@H]2CCOC(=O)C2=C3N(Cc4ccccc4)C(=C([C@H](N3C1=O)c5ccccc5)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L21 compound treatment -0.129 -0.141 -0.12 -0.119 -0.25 -0.14 0.182 0.175086523335081 0.171520451917594 -0.0502 -0.2001 3132529 CMLD2_000840 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L22 compound treatment 0.457 0.445 0.38 -0.289 -0.42 -0.23 -0.25 -0.256913476664919 -0.251680796339497 -0.0595 -0.1162 3011835 CMLD2_000841 CO[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)C)[C@@H](C)[C@H](OC)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L23 mock treatment 0.56 0.548 0.47 0.45 0.319 0.18 -1.325 -1.33191347666492 -1.30478575438666 -0.3809 -0.2725 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 L24 mock treatment 0.34 0.328 0.28 -0.395 -0.526 -0.29 -0.114 -0.120913476664919 -0.118450773740042 -0.0742 -0.1762 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M01 compound treatment -0.545 -0.557 -0.48 -0.857 -0.988 -0.55 -0.579 -0.585913476664919 -0.573979895127883 -0.9215 -0.997 3132560 CMLD2_000842 CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H]2O[C@H](COC(=O)CCC[C@H]1C)[C@@H](O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M02 compound treatment -0.24 -0.252 -0.22 -0.824 -0.955 -0.53 -0.083 -0.0899134766649188 -0.0880821656475195 -0.4798 -0.8321 3011836 CMLD2_000843 C[C@H]/1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C\C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M03 compound treatment -0.5 -0.512 -0.44 -0.531 -0.662 -0.37 -0.682 -0.688913476664919 -0.674882044596587 -0.8535 -0.9659 3132561 CMLD2_000844 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC(C)CN3CCCc4nc(C)c(C)cc34)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M04 compound treatment -0.103 -0.115 -0.1 0.455 0.324 0.18 -0.125 -0.131913476664919 -0.129226731450292 -0.0279 -0.1153 3132562 CMLD2_000845 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M05 compound treatment -0.292 -0.304 -0.26 0.536 0.405 0.22 0.227 0.220086523335081 0.215603915277708 0.1037 0.2561 3011870 CMLD2_000846 CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M06 compound treatment -1.04 -1.05 -0.9 0.079 -0.0518 -0.03 0.36 0.353086523335081 0.345895040319821 -0.3361 -0.3486 3132563 CMLD2_000847 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M07 compound treatment 0.087 0.0751 0.06 -0.154 -0.285 -0.16 -0.158 -0.164913476664919 -0.161554604581042 -0.1471 -0.627 3011871 CMLD2_000848 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M08 compound treatment -0.19 -0.202 -0.17 0.065 -0.0658 -0.04 0.962 0.955086523335081 0.93563381682623 0.4195 0.4406 3132564 CMLD2_000849 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M09 mock treatment 0.174 0.162 0.14 -0.037 -0.168 -0.09 0.2 0.193086523335081 0.18915383726164 0.1357 0.5381 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M10 mock treatment -0.091 -0.103 -0.09 0.553 0.422 0.23 0.414 0.407086523335081 0.398795196351958 0.3142 0.668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M11 compound treatment -0.686 -0.698 -0.6 -0.711 -0.842 -0.47 -0.724 -0.730913476664919 -0.71602661039936 -1.0265 -0.9854 3011872 CMLD2_000850 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC(C)CN4CCCc5nc(C)c(C)cc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M12 compound treatment 0.1 0.0881 0.08 0.325 0.194 0.11 -0.167 -0.173913476664919 -0.170371297253065 0.0071 0.033 3132565 CMLD2_000851 CC(=O)OC[C@H]1O[C@H](CCO/N=C/2\[C@H]3O[C@H]3[C@@H](O)[C@H]4[C@@H]2CCn5n4c(=O)n(c6ccccc6)c5=O)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M13 mock treatment 0.174 0.162 0.14 0.146 0.0152 0.01 0.3 0.293086523335081 0.287117089173003 0.2507 0.7859 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M14 mock treatment 0.318 0.306 0.26 -0.37 -0.501 -0.28 0.136 0.129086523335081 0.126457356038367 0.0644 0.1603 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M15 compound treatment -0.269 -0.281 -0.24 -0.517 -0.648 -0.36 -0.571 -0.577913476664919 -0.566142834974974 -0.6722 -0.9447 3132566 CMLD2_000852 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M16 compound treatment -0.846 -0.858 -0.73 -0.787 -0.918 -0.51 -0.258 -0.264913476664919 -0.259517856492406 -0.8662 -0.9326 3011873 CMLD2_000853 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M17 compound treatment -0.25 -0.262 -0.22 -0.062 -0.193 -0.11 -0.286 -0.292913476664919 -0.286947567027588 -0.3565 -0.9399 3130490 CMLD2_000854 CO[C@H](/C=N/O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M18 compound treatment 0.912 0.9 0.77 0.229 0.0982 0.05 0.091 0.0840865233350813 0.0823738926782532 0.5233 0.6743 3011875 CMLD2_000855 CC(=NOC1C=C[C@@H](CC=C)O[C@@H]1CO)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M19 compound treatment 0.957 0.945 0.81 0.393 0.262 0.14 1.478 1.47108652333508 1.17399273798468 1.2281 0.8572 3130491 CMLD2_000856 CO/N=C/[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)\C=C\CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M20 compound treatment 0.083 0.0711 0.06 0.483 0.352 0.19 -0.375 -0.381913476664919 -0.374134861228701 -0.0685 -0.1608 3132404 CMLD2_000857 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C([C@H](c4ccccc4)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5)C(=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M21 compound treatment 0.333 0.321 0.27 0.118 -0.0128 -0.01 -0.077 -0.0839134766649187 -0.0822043705328377 0.107 0.3731 3011876 CMLD2_000858 C[C@H]1CC[C@@H]2N(C[C@@H](CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M22 compound treatment -0.25 -0.262 -0.22 -0.583 -0.714 -0.39 -0.333 -0.339913476664919 -0.332990295425929 -0.5493 -0.9762 3130492 CMLD2_000859 CO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M23 mock treatment 0.125 0.113 0.1 -0.196 -0.327 -0.18 -0.32 -0.326913476664919 -0.320255072677451 -0.2333 -0.6137 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 M24 mock treatment 0.022 0.0101 0.01 0.22 0.0892 0.05 0.303 0.296086523335081 0.290055986730344 0.2009 0.6826 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N01 compound treatment 0.533 0.521 0.45 0.267 0.136 0.08 0.174 0.167086523335081 0.163683391764685 0.3952 0.8223 3130493 CMLD2_000860 CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N02 compound treatment -0.077 -0.0889 -0.08 0.533 0.402 0.22 -0.36 -0.366913476664919 -0.359440373441997 -0.1231 -0.2866 3011877 CMLD2_000861 CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N03 compound treatment 0.059 0.0471 0.04 -1.0 -1.13 -0.62 0.783 0.776086523335081 0.760279595904889 0.1014 0.103 3130494 CMLD2_000862 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)/C)c5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N04 compound treatment 0.361 0.349 0.3 0.0 -0.131 -0.07 -0.208 -0.214913476664919 -0.210536230536724 0.0091 0.0244 3130495 CMLD2_000863 C/C(=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)/CCC(=O)OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N05 compound treatment -0.182 -0.194 -0.17 -0.6 -0.731 -0.4 -0.167 -0.173913476664919 -0.170371297253065 -0.4272 -0.9117 3011878 CMLD2_000864 CC(=O)OC[C@H]1O[C@H](C/C=N/O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N06 compound treatment -0.636 -0.648 -0.55 -0.611 -0.742 -0.41 -0.37 -0.376913476664919 -0.369236698633133 -0.7697 -0.9845 3130496 CMLD2_000865 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N07 compound treatment 0.464 0.452 0.39 -0.364 -0.495 -0.27 0.321 0.314086523335081 0.307689372074389 0.243 0.4303 3011879 CMLD2_000866 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N08 compound treatment 0.32 0.308 0.26 0.564 0.433 0.24 -0.286 -0.292913476664919 -0.286947567027588 0.1247 0.2726 3130497 CMLD2_000867 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N09 mock treatment 0.115 0.103 0.09 0.455 0.324 0.18 -0.2 -0.206913476664919 -0.202699170383815 0.0373 0.1312 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N10 mock treatment -1.069 -1.08 -0.92 -0.342 -0.473 -0.26 -0.087 -0.0939134766649187 -0.092000695723974 -0.7376 -0.7644 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N11 compound treatment -0.212 -0.224 -0.19 -0.186 -0.317 -0.18 0.041 0.0340865233350813 0.0333922667225714 -0.1923 -0.7353 3011881 CMLD2_000868 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N12 compound treatment -0.371 -0.383 -0.33 -0.103 -0.234 -0.13 -0.316 -0.322913476664919 -0.316336542600997 -0.4463 -0.943 3130498 CMLD2_000869 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C/3\[C@H]4O[C@H]4[C@@H](O)[C@H]5[C@@H]3CCn6n5c(=O)n(c7ccccc7)c6=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N13 mock treatment -0.36 -0.372 -0.32 -0.667 -0.798 -0.44 0.0 -0.00691347666491874 -0.00677266656108768 -0.442 -0.8131 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N14 mock treatment -1.034 -1.05 -0.89 -0.462 -0.593 -0.33 -0.227 -0.233913476664919 -0.229149248399883 -0.8378 -0.8552 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N15 compound treatment -0.226 -0.238 -0.2 -0.517 -0.648 -0.36 0.136 0.129086523335081 0.126457356038367 -0.2511 -0.583 3130499 CMLD2_000870 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N16 compound treatment -1.741 -1.75 -1.5 -0.594 -0.725 -0.4 -1.043 -1.04991347666492 -1.02852938399661 -1.6904 -0.9082 3011882 CMLD2_000871 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N17 compound treatment -0.385 -0.397 -0.34 -0.462 -0.593 -0.33 -0.545 -0.551913476664919 -0.540672389478019 -0.6972 -0.9717 3130500 CMLD2_000872 CO[C@H](/C=N/OC[C@@H](O)COCc1ccco1)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N18 compound treatment 0.233 0.221 0.19 -1.414 -1.54 -0.85 0.292 0.285086523335081 0.279280029020094 -0.2225 -0.2424 3011884 CMLD2_000873 CC(=NOC[C@@H](O)COCc1ccco1)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N19 compound treatment 0.192 0.18 0.15 -1.235 -1.37 -0.75 -0.071 -0.0779134766649187 -0.0763265754181558 -0.3909 -0.505 3130501 CMLD2_000874 CO/N=C\1/[C@H](O)[C@H](Oc2ccc(OC)cc12)c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N20 compound treatment 0.114 0.102 0.09 0.095 -0.0358 -0.02 -0.286 -0.292913476664919 -0.286947567027588 -0.1267 -0.4214 3131849 CMLD2_000875 COC(=O)[C@H]1[C@@H](C(=O)OC)[C@]23O[C@]1(C(=O)OC)C(=O)N3[C@@H](C(=C(C)N2Cc4ccccc4)C(=O)OC)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N21 compound treatment 0.0 -0.0119 -0.01 0.409 0.278 0.15 0.292 0.285086523335081 0.279280029020094 0.2441 0.7654 3011885 CMLD2_000876 C[C@@H]1CC[C@@H]2N(C[C@H](COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N22 compound treatment -0.848 -0.86 -0.74 -0.692 -0.823 -0.45 -0.708 -0.714913476664919 -0.700352490093542 -1.0914 -0.9809 3130502 CMLD2_000877 CO[C@@H]([C@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)/C=C/CC(=O)OC)C2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N23 mock treatment -0.031 -0.0429 -0.04 -0.816 -0.947 -0.52 -0.458 -0.464913476664919 -0.455444360315133 -0.5862 -0.8439 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 N24 mock treatment -0.545 -0.557 -0.48 -0.586 -0.717 -0.4 0.36 0.353086523335081 0.345895040319821 -0.3039 -0.4284 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O01 compound treatment -0.292 -0.304 -0.26 0.167 0.0362 0.02 -0.35 -0.356913476664919 -0.34964404825086 -0.3403 -0.7804 3011886 CMLD2_000878 CO[C@@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O02 compound treatment -1.32 -1.33 -1.14 0.207 0.0762 0.04 -1.208 -1.21491347666492 -1.19016874965036 -1.3204 -0.8013 3130503 CMLD2_000879 CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O03 compound treatment 0.115 0.103 0.09 -0.059 -0.19 -0.1 -0.5 -0.506913476664919 -0.496588926117906 -0.2964 -0.5753 3130504 CMLD2_000880 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)/C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O04 compound treatment -0.587 -0.599 -0.51 -1.06 -1.19 -0.66 -0.725 -0.731913476664919 -0.717006242918474 -1.0896 -0.9908 3130505 CMLD2_000881 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O05 compound treatment -1.0 -1.01 -0.87 -0.027 -0.158 -0.09 -0.5 -0.506913476664919 -0.496588926117906 -0.8366 -0.8354 3130506 CMLD2_000882 CC(=O)OC[C@H]1O[C@H](C/C=N/OC[C@@H](O)COCc2ccco2)C=C[C@@H]1OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O06 compound treatment -0.345 -0.357 -0.31 -0.464 -0.595 -0.33 0.138 0.131086523335081 0.128416621076594 -0.2918 -0.6255 3011921 CMLD2_000883 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O07 compound treatment 0.036 0.0241 0.02 -0.097 -0.228 -0.13 -0.594 -0.600913476664919 -0.588674382914587 -0.4006 -0.6651 3130507 CMLD2_000884 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O08 compound treatment 1.267 1.26 0.95 1.097 0.966 0.51 0.69 0.683086523335081 0.669173771627321 1.2305 0.9685 3130508 CMLD2_000885 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)cc2)c5ccc(C)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O09 compound treatment -0.615 -0.627 -0.54 -0.097 -0.228 -0.13 0.107 0.100086523335081 0.0980480129840714 -0.3256 -0.5821 3011922 CMLD2_000886 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@H](C)c2cn(nn2)[C@@H]3COC[C@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O10 compound treatment -0.185 -0.197 -0.17 -0.967 -1.1 -0.61 -0.4 -0.406913476664919 -0.398625674206542 -0.6776 -0.9093 3130509 CMLD2_000887 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\O[C@H]4C=C[C@@H](CC=C)O[C@@H]4CO)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O11 mock treatment 0.0 -0.0119 -0.01 0.438 0.307 0.17 0.217 0.210086523335081 0.205807590086571 0.211 0.7902 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O12 mock treatment 0.229 0.217 0.19 -0.853 -0.984 -0.54 -0.152 -0.158913476664919 -0.15567680946636 -0.2966 -0.4983 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O13 compound treatment -0.8 -0.812 -0.69 -0.429 -0.56 -0.31 -0.087 -0.0939134766649187 -0.092000695723974 -0.6325 -0.8262 3011925 CMLD2_000888 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO/N=C/[C@@H](C)[C@H](OCc3ccccc3)C(C)C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O14 compound treatment -1.2 -1.21 -1.04 0.7 0.569 0.31 -0.958 -0.964913476664919 -0.945260619871951 -0.9624 -0.6695 3130636 CMLD2_000889 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O15 compound treatment 0.464 0.452 0.39 -0.033 -0.164 -0.09 0.593 0.586086523335081 0.574149417273298 0.5024 0.7197 3011927 CMLD2_000890 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O16 compound treatment 0.387 0.375 0.32 0.263 0.132 0.07 0.176 0.169086523335081 0.165642656802912 0.323 0.8769 3130637 CMLD2_000891 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@@H]6COC[C@H]6O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O17 compound treatment -0.367 -0.379 -0.32 -0.03 -0.161 -0.09 0.13 0.123086523335081 0.120579560923685 -0.1687 -0.4728 3130638 CMLD2_000892 CO[C@H](/C=N/O[C@H](C)c1cn(nn1)[C@@H]2COC[C@H]2O)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O18 compound treatment -0.32 -0.332 -0.28 0.375 0.244 0.13 -1.417 -1.42391347666492 -1.39491194614511 -0.8913 -0.6233 3011928 CMLD2_000893 C[C@@H](ON=C(C)C)c1cn(nn1)[C@@H]2COC[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O19 compound treatment -0.172 -0.184 -0.16 -1.229 -1.36 -0.75 0.6 0.593086523335081 0.581006844907094 -0.1892 -0.1965 3130639 CMLD2_000894 CCN1C(=O)[C@@H]2CC[C@@H]/3[C@@H]([C@@H]2C1=O)[C@H](O)[C@H](O)C\C3=N/OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O20 compound treatment -0.154 -0.166 -0.14 0.079 -0.0518 -0.03 0.464 0.457086523335081 0.447776822307639 0.1601 0.3402 3011929 CMLD2_000895 CCN1C(=C([C@H](N2C(=O)[C@@](O)(CC(=C12)C(=O)C)C(=O)OC)c3ccccc3)C(=O)OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O21 compound treatment -0.069 -0.0809 -0.07 -0.184 -0.315 -0.17 0.276 0.269086523335081 0.263605908714276 0.0118 0.0366 3130640 CMLD2_000896 C[C@@H]1CC[C@@H]2N(C[C@@H](COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O22 mock treatment -0.448 -0.46 -0.39 0.333 0.202 0.11 0.074 0.0670865233350813 0.0657201398533214 -0.1246 -0.3009 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O23 mock treatment 0.258 0.246 0.21 -0.405 -0.536 -0.3 0.0 -0.00691347666491874 -0.00677266656108768 -0.0534 -0.1469 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 O24 mock treatment -1.059 -1.07 -0.92 0.214 0.0832 0.05 0.0 -0.00691347666491874 -0.00677266656108768 -0.506 -0.5519 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P01 compound treatment 0.143 0.131 0.11 -0.5 -0.631 -0.35 0.154 0.147086523335081 0.144090741382412 -0.0533 -0.1355 3011930 CMLD2_000897 CO[C@H]1COC(=O)C/C=C/[C@H](C)[C@H](COC(=O)C/C=C/[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P02 compound treatment -0.929 -0.941 -0.8 -0.324 -0.455 -0.25 -1.6 -1.60691347666492 -1.57418469714291 -1.5185 -0.8504 3130641 CMLD2_000898 CO[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)CCC[C@H]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P03 compound treatment -1.231 -1.24 -1.06 -0.185 -0.316 -0.17 -1.033 -1.03991347666492 -1.01873305880547 -1.3025 -0.8786 3130642 CMLD2_000899 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)CC/C(=N/OC[C@@H](O)COCc3ccco3)/C)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P04 compound treatment -0.176 -0.188 -0.16 0.469 0.338 0.19 0.259 0.252086523335081 0.246952155889344 0.1577 0.4521 3130643 CMLD2_000900 C[C@@H](O/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@@H]5COC[C@H]5O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P05 compound treatment 0.533 0.521 0.45 0.2 0.0692 0.04 0.077 0.0700865233350813 0.0686590374106623 0.319 0.705 3011932 CMLD2_000901 C[C@@H](O/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@@H]3COC[C@H]3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P06 compound treatment -0.704 -0.716 -0.61 -0.781 -0.912 -0.5 -0.759 -0.765913476664919 -0.750313748568337 -1.0775 -0.9871 3130644 CMLD2_000902 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P07 compound treatment -1.08 -1.09 -0.93 -0.625 -0.756 -0.42 -1.273 -1.27991347666492 -1.25384486339275 -1.5041 -0.9295 3011933 CMLD2_000903 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P08 compound treatment 0.565 0.553 0.47 -0.483 -0.614 -0.34 -0.375 -0.381913476664919 -0.374134861228701 -0.1388 -0.2006 3130645 CMLD2_000904 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(/C=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)cc2)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P09 compound treatment 0.25 0.238 0.2 0.76 0.629 0.35 0.667 0.660086523335081 0.646642223687708 0.6917 0.9078 3011935 CMLD2_000905 COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N\O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P10 compound treatment -0.786 -0.798 -0.68 0.257 0.126 0.07 -0.029 -0.0359134766649187 -0.0351820096153831 -0.3739 -0.5446 3130646 CMLD2_000906 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)COCc4ccco4)/[C@@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P11 mock treatment -0.296 -0.308 -0.26 0.342 0.211 0.12 0.0 -0.00691347666491874 -0.00677266656108768 -0.0885 -0.3073 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P12 mock treatment 0.231 0.219 0.19 -1.457 -1.59 -0.88 0.118 0.111086523335081 0.108823970694321 -0.3356 -0.3713 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P13 compound treatment 0.357 0.345 0.3 0.367 0.236 0.13 0.0 -0.00691347666491874 -0.00677266656108768 0.2418 0.7493 3130647 CMLD2_000907 CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P14 compound treatment -0.172 -0.184 -0.16 0.613 0.482 0.27 0.269 0.262086523335081 0.25674848108048 0.2113 0.5256 3011936 CMLD2_000908 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P15 compound treatment -0.724 -0.736 -0.63 -0.381 -0.512 -0.28 -0.733 -0.739913476664919 -0.724843303071383 -0.9451 -0.9444 3130648 CMLD2_000909 CCc1cc2CN(CC/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)/C)CCc2nc1CC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P16 compound treatment 0.241 0.229 0.2 0.429 0.298 0.16 -0.321 -0.327913476664919 -0.321234705196565 0.0228 0.0555 3130649 CMLD2_000910 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P17 compound treatment 0.103 0.0911 0.08 -0.156 -0.287 -0.16 -0.143 -0.149913476664919 -0.146860116794338 -0.1313 -0.5717 3011937 CMLD2_000911 CO[C@H](/C=N/O[C@@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)[C@H](C)/C=C/CC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P18 compound treatment 0.552 0.54 0.46 0.39 0.259 0.14 -1.407 -1.41391347666492 -1.38511562095397 -0.4503 -0.307 3130650 CMLD2_000912 C[C@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P19 compound treatment -0.759 -0.771 -0.66 -0.028 -0.159 -0.09 -0.292 -0.298913476664919 -0.292825362142269 -0.6003 -0.8262 3011939 CMLD2_000913 CO/N=C/1\[C@H]2O[C@H]2[C@@H](O)[C@H]3[C@@H]1CCn4n3c(=O)n(c5ccccc5)c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P20 compound treatment 0.174 0.162 0.14 -0.276 -0.407 -0.22 -0.318 -0.324913476664919 -0.318295807639224 -0.2335 -0.5646 3131985 CMLD2_000914 COC(=O)C1=C(C)N(Cc2ccccc2)C3=C4[C@H](C(=O)N(C)C4=O)[C@@](O)(C(=O)OC)C(=O)N3[C@@H]1c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P21 compound treatment -0.667 -0.679 -0.58 0.394 0.263 0.15 0.68 0.673086523335081 0.659377446436185 0.1295 0.1455 3130651 CMLD2_000915 C[C@@H]1CC[C@@H]2N(C[C@H](COC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P22 mock treatment -0.393 -0.405 -0.35 0.537 0.406 0.22 -0.115 -0.121913476664919 -0.119430406259156 -0.1392 -0.3241 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P23 mock treatment -0.115 -0.127 -0.11 0.031 -0.0998 -0.06 0.207 0.200086523335081 0.196011264895435 0.0187 0.081 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2111 P24 mock treatment -0.944 -0.956 -0.82 -0.051 -0.182 -0.1 -0.031 -0.0379134766649187 -0.0371412746536104 -0.5513 -0.6688 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A01 compound treatment -0.278 -0.29 -0.25 0.32 0.189 0.1 0.25 0.243086523335081 0.238135463217321 0.0547 0.1524 3221174 PK04_130001 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A02 compound treatment 0.077 0.0651 0.06 -0.074 -0.205 -0.11 -0.15 -0.156913476664919 -0.153717544428133 -0.1219 -0.6132 3211805 PK04_130002 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A03 compound treatment -0.536 -0.548 -0.47 -0.114 -0.245 -0.14 -0.667 -0.673913476664919 -0.660187556809883 -0.7297 -0.8891 3221177 PK04_130003 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccccc4F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A04 compound treatment -0.437 -0.449 -0.38 -0.5 -0.631 -0.35 -0.48 -0.486913476664919 -0.476996275735633 -0.6983 -0.9911 3080218 PK04_130004 OCCC[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A05 compound treatment 0.227 0.215 0.18 1.483 1.35 0.61 0.75 0.743086523335081 0.727951722774139 0.8773 0.9083 3221180 PK04_130005 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A06 compound treatment 0.269 0.257 0.22 -0.471 -0.602 -0.33 0.0 -0.00691347666491874 -0.00677266656108768 -0.069 -0.173 3211801 PK04_130006 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A07 compound treatment 0.037 0.0251 0.02 -0.206 -0.337 -0.19 2.042 2.03508652333508 1.33598900751452 0.6763 0.5013 3221183 PK04_130007 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A08 compound treatment -0.24 -0.252 -0.22 -0.862 -0.993 -0.55 0.385 0.378086523335081 0.370385853297662 -0.2273 -0.3265 3080220 PK04_130008 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A09 compound treatment -0.607 -0.619 -0.53 -0.081 -0.212 -0.12 -0.444 -0.450913476664919 -0.441729505047542 -0.6281 -0.8984 3221185 PK04_130009 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A10 compound treatment 0.147 0.135 0.12 0.103 -0.0278 -0.02 0.04 0.0330865233350813 0.0324126342034578 0.0766 0.6327 3080222 PK04_130010 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A11 compound treatment -0.563 -0.575 -0.49 -0.024 -0.155 -0.09 -0.115 -0.121913476664919 -0.119430406259156 -0.4022 -0.7839 3221188 PK04_130011 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccc(Cl)cc2)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A12 compound treatment -0.133 -0.145 -0.12 2.711 2.58 0.79 1.725 1.71808652333508 1.25240108475006 1.1083 0.7456 3211814 PK04_130012 C[C@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A13 mock treatment 0.739 0.727 0.62 0.182 0.0512 0.03 0.25 0.243086523335081 0.238135463217321 0.5128 0.7695 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A14 mock treatment 0.304 0.292 0.25 0.2 0.0692 0.04 0.095 0.0880865233350813 0.0862924227547077 0.2161 0.8093 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A15 compound treatment -0.148 -0.16 -0.14 -1.214 -1.34 -0.74 -0.136 -0.142913476664919 -0.140002689160542 -0.5888 -0.7662 3221191 PK04_130013 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A16 compound treatment -0.778 -0.79 -0.68 -0.632 -0.763 -0.42 -0.208 -0.214913476664919 -0.210536230536724 -0.7549 -0.9166 3080206 PK04_130014 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A17 compound treatment -0.348 -0.36 -0.31 -0.429 -0.56 -0.31 0.091 0.0840865233350813 0.0823738926782532 -0.3087 -0.6952 3221194 PK04_130015 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A18 compound treatment -0.783 -0.795 -0.68 -0.194 -0.325 -0.18 -0.409 -0.415913476664919 -0.407442366878565 -0.7313 -0.9 3211690 PK04_130016 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A19 compound treatment -0.138 -0.15 -0.13 0.167 0.0362 0.02 0.417 0.410086523335081 0.401734093909298 0.1695 0.4015 3221197 PK04_130017 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A20 compound treatment 0.308 0.296 0.25 -0.618 -0.749 -0.41 -0.4 -0.406913476664919 -0.398625674206542 -0.3229 -0.5142 3189020 PK04_130018 C[C@@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A21 compound treatment -0.437 -0.449 -0.38 -0.2 -0.331 -0.18 -0.148 -0.154913476664919 -0.151758279389906 -0.4148 -0.9188 2019329 PK04_130019 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCCCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A22 compound treatment 0.147 0.135 0.12 0.0 -0.131 -0.07 -0.187 -0.193913476664919 -0.189963947635338 -0.0847 -0.3623 3080190 PK04_130020 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A23 compound treatment -0.784 -0.796 -0.68 -1.189 -1.32 -0.73 -0.152 -0.158913476664919 -0.15567680946636 -0.9039 -0.8953 3221200 PK04_130021 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCCCC2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 A24 compound treatment -0.085 -0.0969 -0.08 0.265 0.134 0.07 -0.219 -0.225913476664919 -0.221312188246974 -0.1328 -0.5361 3211695 PK04_130022 CO[C@@H](CCO)[C@@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B01 compound treatment -0.5 -0.512 -0.44 -0.516 -0.647 -0.36 -0.875 -0.881913476664919 -0.863951120785519 -0.9579 -0.9279 3176327 PK04_130023 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B02 compound treatment -0.2 -0.212 -0.18 -0.133 -0.264 -0.15 -0.316 -0.322913476664919 -0.316336542600997 -0.3714 -0.946 3221203 PK04_130024 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B03 compound treatment -0.879 -0.891 -0.76 -0.594 -0.725 -0.4 0.727 0.720086523335081 0.705420174834526 -0.2638 -0.2371 3052745 PK04_130025 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B04 compound treatment 0.32 0.308 0.26 -1.034 -1.16 -0.64 0.167 0.160086523335081 0.15682596413089 -0.129 -0.1809 3221205 PK04_130026 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B05 compound treatment -0.41 -0.422 -0.36 -0.442 -0.573 -0.32 0.875 0.868086523335081 0.850405787663344 0.0999 0.1024 3176512 PK04_130027 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B06 compound treatment 0.517 0.505 0.43 -0.09 -0.221 -0.12 0.741 0.734086523335081 0.719135030102117 0.5941 0.7008 3221207 PK04_130028 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B07 compound treatment -0.828 -0.84 -0.72 -1.645 -1.78 -0.98 -1.259 -1.26591347666492 -1.24013000812516 -1.6972 -0.9772 3176123 PK04_130029 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B08 compound treatment 0.192 0.18 0.15 -1.135 -1.27 -0.7 -0.556 -0.562913476664919 -0.551448347188269 -0.6333 -0.7006 3221209 PK04_130030 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B09 compound treatment -0.462 -0.474 -0.41 -0.103 -0.234 -0.13 -1.448 -1.45491347666492 -1.42528055423763 -1.1314 -0.7607 3052645 PK04_130031 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B10 compound treatment -0.086 -0.0979 -0.08 0.242 0.111 0.06 0.68 0.673086523335081 0.659377446436185 0.3679 0.5511 3221211 PK04_130032 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B11 compound treatment -0.476 -0.488 -0.42 0.205 0.0742 0.04 -0.208 -0.214913476664919 -0.210536230536724 -0.3387 -0.7221 3052831 PK04_130033 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B12 compound treatment 0.0 -0.0119 -0.01 0.419 0.288 0.16 -0.455 -0.461913476664919 -0.452505462757792 -0.1752 -0.3651 3221213 PK04_130034 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B13 mock treatment -1.133 -1.14 -0.98 -0.794 -0.925 -0.51 -0.778 -0.784913476664919 -0.768926766431496 -1.3042 -0.9692 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B14 mock treatment -0.194 -0.206 -0.18 0.176 0.0452 0.02 -0.65 -0.656913476664919 -0.643533803984951 -0.4588 -0.6871 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B15 compound treatment -0.176 -0.188 -0.16 -1.571 -1.7 -0.94 -0.265 -0.271913476664919 -0.266375284126201 -0.7895 -0.797 3176778 PK04_130035 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B16 compound treatment 0.643 0.631 0.54 0.75 0.619 0.34 0.12 0.113086523335081 0.110783235732549 0.5731 0.8837 3221214 PK04_130036 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B17 compound treatment -1.432 -1.44 -1.23 -0.524 -0.655 -0.36 -0.7 -0.706913476664919 -0.692515429940633 -1.3216 -0.9045 3176195 PK04_130037 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B18 compound treatment 0.633 0.621 0.53 2.091 1.96 0.71 0.731 0.724086523335081 0.70933870491098 1.129 0.9915 3221216 PK04_130038 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(CC=C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B19 compound treatment -0.69 -0.702 -0.6 -1.167 -1.3 -0.72 -1.8 -1.80691347666492 -1.77011120096563 -1.7826 -0.8904 3052584 PK04_130039 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B20 compound treatment -0.192 -0.204 -0.17 -0.125 -0.256 -0.14 -0.045 -0.0519134766649187 -0.0508561299212013 -0.2116 -0.9196 3221218 PK04_130040 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B21 compound treatment -0.848 -0.86 -0.74 0.067 -0.0638 -0.04 -1.161 -1.16791347666492 -1.14412602125202 -1.1054 -0.8125 3176736 PK04_130041 CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B22 compound treatment 1.233 1.22 0.94 0.889 0.758 0.42 0.167 0.160086523335081 0.15682596413089 0.8749 0.8407 3221220 PK04_130042 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(C)c3c2cc(C)cc3Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B23 compound treatment -0.276 -0.288 -0.25 -0.158 -0.289 -0.16 -0.519 -0.525913476664919 -0.515201943981065 -0.5317 -0.8968 3052927 PK04_130043 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 B24 compound treatment 0.556 0.544 0.47 0.169 0.0382 0.02 0.147 0.140086523335081 0.137233313748617 0.36 0.7415 3221222 PK04_130044 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C01 compound treatment -0.129 -0.141 -0.12 -0.074 -0.205 -0.11 1.393 1.38608652333508 1.14362431485067 0.5254 0.4547 3221224 PK04_130045 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccc(Cl)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C02 compound treatment -1.375 -1.39 -1.19 -0.409 -0.54 -0.3 -0.593 -0.599913476664919 -0.587694750395474 -1.1962 -0.8817 3211914 PK04_130046 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C03 compound treatment 0.367 0.355 0.3 0.2 0.0692 0.04 0.419 0.412086523335081 0.403693358947526 0.4305 0.8497 3221227 PK04_130047 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C04 compound treatment -1.212 -1.22 -1.05 -0.429 -0.56 -0.31 -0.276 -0.282913476664919 -0.277151241836451 -0.9428 -0.8374 3211809 PK04_130048 CSc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C05 compound treatment -0.643 -0.655 -0.56 0.655 0.524 0.29 -0.522 -0.528913476664919 -0.518140841538406 -0.4552 -0.5578 2019446 PK04_130049 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C06 compound treatment -0.48 -0.492 -0.42 -0.516 -0.647 -0.36 -0.346 -0.352913476664919 -0.345725518174406 -0.6488 -0.9962 3069417 PK04_130050 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C07 compound treatment -0.071 -0.0829 -0.07 -0.306 -0.437 -0.24 -0.242 -0.248913476664919 -0.243843736186588 -0.3211 -0.9164 3221230 PK04_130051 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccc(O)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C08 compound treatment -0.333 -0.345 -0.29 0.091 -0.0398 -0.02 -0.222 -0.228913476664919 -0.224251085804315 -0.3124 -0.8418 3080227 PK04_130052 CSc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C09 compound treatment -0.407 -0.419 -0.36 0.222 0.0912 0.05 -0.419 -0.425913476664919 -0.417238692069701 -0.4186 -0.7581 3221232 PK04_130053 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C10 compound treatment 1.703 1.69 1.08 -0.609 -0.74 -0.41 0.655 0.648086523335081 0.634886633458344 0.7566 0.5725 3080226 PK04_130054 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C11 mock treatment 0.39 0.378 0.32 -0.355 -0.486 -0.27 2.7 2.69308652333508 1.46779336180463 0.8791 0.5758 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C12 mock treatment 0.303 0.291 0.25 1.462 1.33 0.6 2.382 2.37508652333508 1.40982016195153 1.3058 0.8406 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C13 compound treatment -1.111 -1.12 -0.96 -0.75 -0.881 -0.49 -0.906 -0.912913476664919 -0.894319728878042 -1.3517 -0.9658 3221235 PK04_130055 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCCCCCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C14 compound treatment -0.692 -0.704 -0.6 -0.76 -0.891 -0.49 -0.074 -0.0809134766649187 -0.0792654729754967 -0.6775 -0.8668 3080272 PK04_130056 OCCC[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C15 mock treatment 2.387 2.38 1.23 0.366 0.235 0.13 2.185 2.17808652333508 1.36876192682081 1.5748 0.854 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C16 mock treatment 1.103 1.09 0.89 1.222 1.09 0.55 2.323 2.31608652333508 1.39798074589623 1.6352 0.9375 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C17 compound treatment -0.214 -0.226 -0.19 0.229 0.0982 0.05 -0.035 -0.0419134766649187 -0.0410598047300649 -0.1039 -0.5073 3221238 PK04_130057 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccc(O)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C18 compound treatment -0.433 -0.445 -0.38 -0.687 -0.818 -0.45 -0.6 -0.606913476664919 -0.594552178029269 -0.8238 -0.9829 3080228 PK04_130058 OCCC[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C19 compound treatment -0.261 -0.273 -0.23 -0.41 -0.541 -0.3 -0.536 -0.542913476664919 -0.531855696805997 -0.6143 -0.9405 2019457 PK04_130059 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C20 compound treatment -0.48 -0.492 -0.42 -0.161 -0.292 -0.16 -0.875 -0.881913476664919 -0.863951120785519 -0.8347 -0.8567 3080205 PK04_130060 OCCC[C@@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C21 compound treatment 0.188 0.176 0.15 -0.267 -0.398 -0.22 -0.846 -0.852913476664919 -0.835541777731224 -0.5224 -0.5956 3221241 PK04_130061 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4cccs4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C22 compound treatment -0.643 -0.655 -0.56 -0.395 -0.526 -0.29 -0.44 -0.446913476664919 -0.437810974971088 -0.7438 -0.9687 3211908 PK04_130062 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C23 compound treatment -0.444 -0.456 -0.39 -0.316 -0.447 -0.25 0.179 0.172086523335081 0.168581554360253 -0.2703 -0.5502 2019323 PK04_130063 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 C24 compound treatment 0.229 0.217 0.19 -0.907 -1.04 -0.57 -1.382 -1.38891347666492 -1.36062480797613 -1.0095 -0.6783 3211812 PK04_130064 C[C@@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D01 compound treatment -1.125 -1.14 -0.97 -0.906 -1.04 -0.57 -0.839 -0.845913476664919 -0.828684350097428 -1.3705 -0.9789 3175965 PK04_130065 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccc(I)cc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D02 compound treatment 0.086 0.0741 0.06 0.433 0.302 0.17 0.296 0.289086523335081 0.283198559096549 0.2965 0.8856 3221243 PK04_130066 COc1cc2c3N(C(=O)[C@@]42O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)C(C)(C)C=C(C)c3c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D03 compound treatment -1.355 -1.37 -1.17 -0.7 -0.831 -0.46 -0.867 -0.873913476664919 -0.85611406063261 -1.4342 -0.9436 3176379 PK04_130067 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D04 compound treatment 0.0 -0.0119 -0.01 -0.667 -0.798 -0.44 0.909 0.902086523335081 0.883713293313207 0.2498 0.2529 3221245 PK04_130068 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D05 compound treatment -0.833 -0.845 -0.72 -1.686 -1.82 -1.0 -1.122 -1.12891347666492 -1.10592035300659 -1.6353 -0.9856 3052839 PK04_130069 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D06 compound treatment -0.393 -0.405 -0.35 -1.406 -1.54 -0.85 -0.923 -0.929913476664919 -0.910973481702974 -1.2162 -0.9408 3221246 PK04_130070 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(C)c5c4cc(C)cc5Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D07 compound treatment -0.962 -0.974 -0.83 -1.061 -1.19 -0.66 -1.115 -1.12191347666492 -1.09906292537279 -1.4956 -0.9787 3176048 PK04_130071 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D08 compound treatment -0.238 -0.25 -0.21 0.5 0.369 0.2 -0.15 -0.156913476664919 -0.153717544428133 -0.0943 -0.2832 3221248 PK04_130072 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D09 compound treatment -0.577 -0.589 -0.5 -0.6 -0.731 -0.4 -0.214 -0.220913476664919 -0.216414025651406 -0.6488 -0.953 3175970 PK04_130073 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D10 compound treatment -0.167 -0.179 -0.15 -0.216 -0.347 -0.19 -1.677 -1.68391347666492 -1.64961640111466 -1.1514 -0.6904 3221250 PK04_130074 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D11 mock treatment -0.37 -0.382 -0.33 -0.857 -0.988 -0.55 -0.694 -0.700913476664919 -0.686637634825951 -0.9001 -0.9617 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D12 mock treatment -0.034 -0.0459 -0.04 -0.189 -0.32 -0.18 -1.371 -1.37791347666492 -1.34984885026588 -0.904 -0.6638 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D13 compound treatment -1.103 -1.11 -0.95 -0.871 -1.0 -0.55 -0.806 -0.812913476664919 -0.796356476966678 -1.3298 -0.9778 3176675 PK04_130075 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D14 compound treatment -1.282 -1.29 -1.11 0.0 -0.131 -0.07 0.111 0.104086523335081 0.101966543060526 -0.6216 -0.5583 3221251 PK04_130076 C[C@@H]1[C@H]([C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D15 mock treatment -0.884 -0.896 -0.77 -0.322 -0.453 -0.25 -1.027 -1.03391347666492 -1.01285526369079 -1.1715 -0.9051 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D16 mock treatment 0.033 0.0211 0.02 -0.378 -0.509 -0.28 0.125 0.118086523335081 0.115681398328117 -0.0851 -0.2795 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D17 compound treatment -1.206 -1.22 -1.04 -1.41 -1.54 -0.85 -1.205 -1.21191347666492 -1.18722985209302 -1.7783 -0.9912 3052531 PK04_130077 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D18 compound treatment 0.31 0.298 0.25 -0.242 -0.373 -0.21 -1.0 -1.00691347666492 -0.986405185674724 -0.5413 -0.5207 3221253 PK04_130078 C[C@H]1[C@@H]([C@@H](CCn2cc(CCO)nn2)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D19 compound treatment -0.889 -0.901 -0.77 -0.447 -0.578 -0.32 -0.419 -0.425913476664919 -0.417238692069701 -0.87 -0.933 3052793 PK04_130079 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D20 compound treatment -0.778 -0.79 -0.68 -0.09 -0.221 -0.12 -1.043 -1.04991347666492 -1.02852938399661 -1.0542 -0.8526 3221255 PK04_130080 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D21 compound treatment -1.233 -1.24 -1.06 -0.523 -0.654 -0.36 -1.419 -1.42591347666492 -1.39687121118334 -1.6297 -0.9089 3052828 PK04_130081 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D22 compound treatment 0.857 0.845 0.72 -0.328 -0.459 -0.25 0.526 0.519086523335081 0.508514038492685 0.5644 0.614 3221256 PK04_130082 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D23 compound treatment -1.226 -1.24 -1.06 -1.619 -1.75 -0.97 -0.263 -0.269913476664919 -0.264416019087974 -1.3221 -0.9069 3052592 PK04_130083 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 D24 compound treatment 0.725 0.713 0.61 0.859 0.728 0.4 -1.079 -1.08591347666492 -1.0637961546847 -0.0298 -0.0231 3221257 PK04_130084 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(C)c3c2cc(C)cc3Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E01 mock treatment -0.444 -0.456 -0.39 -0.227 -0.358 -0.2 0.45 0.443086523335081 0.434061967040049 -0.0886 -0.1439 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E02 mock treatment -0.348 -0.36 -0.31 -0.03 -0.161 -0.09 -0.048 -0.0549134766649187 -0.0537950274785422 -0.26 -0.8006 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E03 compound treatment -0.2 -0.212 -0.18 -0.379 -0.51 -0.28 -0.5 -0.506913476664919 -0.496588926117906 -0.554 -0.9248 2019322 PK04_130085 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E04 compound treatment -0.483 -0.495 -0.42 -0.267 -0.398 -0.22 -0.417 -0.423913476664919 -0.415279427031474 -0.611 -0.9663 3080210 PK04_130086 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E05 compound treatment 0.185 0.173 0.15 2.5 2.37 0.77 0.136 0.129086523335081 0.126457356038367 0.6018 0.7597 3221259 PK04_130087 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E06 compound treatment 0.0 -0.0119 -0.01 0.154 0.0232 0.01 0.391 0.384086523335081 0.376263648412344 0.2188 0.5809 3211802 PK04_130088 OCCC[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E07 compound treatment -0.615 -0.627 -0.54 -0.286 -0.417 -0.23 -1.087 -1.09391347666492 -1.07163321483761 -1.0612 -0.8697 3221261 PK04_130089 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccc(Cl)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E08 compound treatment -0.423 -0.435 -0.37 -0.417 -0.548 -0.3 -0.034 -0.0409134766649187 -0.0400801722109513 -0.4126 -0.8575 3080219 PK04_130090 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E09 mock treatment -0.439 -0.451 -0.39 0.163 0.0322 0.02 1.559 1.55208652333508 1.20121832083368 0.4812 0.3814 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E10 mock treatment 0.844 0.832 0.71 -0.125 -0.256 -0.14 1.679 1.67208652333508 1.23879420889962 1.0444 0.7275 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E11 compound treatment -0.629 -0.641 -0.55 -0.187 -0.318 -0.18 -0.406 -0.412913476664919 -0.404503469321224 -0.6513 -0.926 3221264 PK04_130091 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cc(=O)n(c3ccccc3)n2C)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E12 compound treatment 0.194 0.182 0.16 0.172 0.0412 0.02 0.25 0.243086523335081 0.238135463217321 0.2405 0.8427 3069920 PK04_130092 O[C@@H](CC=C)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E13 compound treatment -0.591 -0.603 -0.52 -0.963 -1.09 -0.6 -0.667 -0.673913476664919 -0.660187556809883 -1.0278 -0.995 3221266 PK04_130093 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccccc4N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E14 compound treatment -0.25 -0.262 -0.22 -0.853 -0.984 -0.54 -0.423 -0.429913476664919 -0.421157222146156 -0.6863 -0.9489 3211678 PK04_130094 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E15 compound treatment -0.25 -0.262 -0.22 1.717 1.59 0.65 1.478 1.47108652333508 1.17399273798468 0.9262 0.6798 3221269 PK04_130095 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCOCCOCCOCCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E16 compound treatment 0.107 0.0951 0.08 -0.1 -0.231 -0.13 -0.182 -0.188913476664919 -0.185065785039769 -0.1335 -0.5586 3211906 PK04_130096 CSc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E17 mock treatment 0.462 0.45 0.38 0.607 0.476 0.26 0.364 0.357086523335081 0.349813570396276 0.5761 0.9884 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E18 mock treatment 1.12 1.11 0.9 -0.033 -0.164 -0.09 0.091 0.0840865233350813 0.0823738926782532 0.5126 0.5668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E19 compound treatment 0.154 0.142 0.12 2.414 2.28 0.76 -0.87 -0.876913476664919 -0.859052958189951 0.0117 0.0101 2019458 PK04_130097 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E20 compound treatment -0.414 -0.426 -0.36 -0.233 -0.364 -0.2 -0.143 -0.149913476664919 -0.146860116794338 -0.4111 -0.9319 3211804 PK04_130098 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E21 compound treatment -0.543 -0.555 -0.47 2.659 2.53 0.79 0.156 0.149086523335081 0.14605000642064 0.264 0.284 3221271 PK04_130099 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E22 compound treatment -0.03 -0.0419 -0.04 0.333 0.202 0.11 -0.1 -0.106913476664919 -0.104735918472451 -0.0166 -0.1057 3211680 PK04_130100 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E23 compound treatment -0.366 -0.378 -0.32 0.233 0.102 0.06 -0.074 -0.0809134766649187 -0.0792654729754967 -0.1997 -0.5918 2019464 PK04_130101 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCCCCCC2)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 E24 compound treatment 0.214 0.202 0.17 -0.087 -0.218 -0.12 0.259 0.252086523335081 0.246952155889344 0.1729 0.5326 3211909 PK04_130102 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F01 mock treatment -0.742 -0.754 -0.64 -0.848 -0.979 -0.54 -0.704 -0.710913476664919 -0.696433960017087 -1.0866 -0.9947 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F02 mock treatment 0.346 0.334 0.29 0.545 0.414 0.23 0.13 0.123086523335081 0.120579560923685 0.3667 0.9514 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F03 compound treatment -0.485 -0.497 -0.42 -0.567 -0.698 -0.39 -0.76 -0.766913476664919 -0.751293381087451 -0.9017 -0.9538 3176785 PK04_130103 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F04 compound treatment -1.333 -1.34 -1.15 -0.5 -0.631 -0.35 -0.783 -0.789913476664919 -0.773824929027065 -1.312 -0.9179 3221273 PK04_130104 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(C)c5c4cc(C)cc5Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F05 compound treatment -1.118 -1.13 -0.97 -1.257 -1.39 -0.77 -0.483 -0.489913476664919 -0.479935173292974 -1.2777 -0.9653 3176500 PK04_130105 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F06 compound treatment 0.636 0.624 0.53 0.917 0.786 0.43 0.759 0.752086523335081 0.736768415446162 0.9843 0.9764 3221274 PK04_130106 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(CC=C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F07 compound treatment -1.214 -1.23 -1.05 -0.543 -0.674 -0.37 -1.034 -1.04091347666492 -1.01971269132459 -1.4089 -0.9336 3052886 PK04_130107 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F08 compound treatment 0.964 0.952 0.81 0.588 0.457 0.25 0.452 0.445086523335081 0.436021232078276 0.8677 0.9062 3221275 PK04_130108 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F09 mock treatment -0.7 -0.712 -0.61 -0.533 -0.664 -0.37 -1.059 -1.06591347666492 -1.04420350430243 -1.1661 -0.9232 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F10 mock treatment 0.472 0.46 0.39 0.382 0.251 0.14 0.107 0.100086523335081 0.0980480129840714 0.3639 0.8491 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F11 compound treatment -0.098 -0.11 -0.09 0.286 0.155 0.09 -0.037 -0.0439134766649187 -0.0430190697682922 -0.0296 -0.2202 3052654 PK04_130109 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F12 compound treatment 0.615 0.603 0.52 0.086 -0.0448 -0.02 2.063 2.05608652333508 1.34097374925129 1.0577 0.7361 3221277 PK04_130110 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F13 compound treatment -0.941 -0.953 -0.81 -0.267 -0.398 -0.22 -0.392 -0.398913476664919 -0.390788614053633 -0.823 -0.8849 3052647 PK04_130111 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F14 compound treatment -0.071 -0.0829 -0.07 -0.097 -0.228 -0.13 0.0 -0.00691347666491874 -0.00677266656108768 -0.1175 -0.8125 3221279 PK04_130112 C[C@H]1[C@@H]([C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]14C(=O)N(C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F15 compound treatment -0.75 -0.762 -0.65 -0.105 -0.236 -0.13 -0.655 -0.661913476664919 -0.648431966580519 -0.8257 -0.8895 3176113 PK04_130113 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F16 compound treatment -1.103 -1.11 -0.95 0.649 0.518 0.29 -0.348 -0.354913476664919 -0.347684783212633 -0.5858 -0.5556 3221280 PK04_130114 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(CC=C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F17 mock treatment -0.806 -0.818 -0.7 -1.135 -1.27 -0.7 -0.833 -0.839913476664919 -0.822806554982746 -1.2827 -0.9969 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F18 mock treatment -0.333 -0.345 -0.29 -0.207 -0.338 -0.19 0.533 0.526086523335081 0.51537146612648 0.0195 0.0313 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F19 compound treatment -0.154 -0.166 -0.14 -0.5 -0.631 -0.35 -0.571 -0.577913476664919 -0.566142834974974 -0.61 -0.8973 3052888 PK04_130115 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F20 compound treatment -0.163 -0.175 -0.15 0.229 0.0982 0.05 0.094 0.0870865233350813 0.0853127902355941 -0.0057 -0.0318 3221282 PK04_130116 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F21 compound treatment -1.429 -1.44 -1.23 0.75 0.619 0.34 -1.226 -1.23291347666492 -1.20780213499441 -1.2111 -0.6885 3176499 PK04_130117 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F22 compound treatment -0.517 -0.529 -0.45 0.286 0.155 0.09 -0.043 -0.0499134766649187 -0.048896864882974 -0.2398 -0.5181 3221283 PK04_130118 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F23 compound treatment -0.477 -0.489 -0.42 -0.089 -0.22 -0.12 -0.24 -0.246913476664919 -0.24188447114836 -0.4511 -0.9059 3175968 PK04_130119 CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 F24 compound treatment -0.127 -0.139 -0.12 1.0 0.869 0.48 -1.333 -1.33991347666492 -1.31262281453956 -0.5491 -0.3914 3221284 PK04_130120 C[C@@H]1[C@H]([C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G01 compound treatment -1.04 -1.05 -0.9 -0.333 -0.464 -0.26 -0.345 -0.351913476664919 -0.344745885655292 -0.8663 -0.8691 2019328 PK04_130121 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCOCCOCCOCCOCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G02 compound treatment -0.963 -0.975 -0.83 -0.84 -0.971 -0.54 -0.429 -0.435913476664919 -0.427035017260838 -1.0376 -0.9613 3211907 PK04_130122 COc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G03 mock treatment 0.759 0.747 0.64 0.258 0.127 0.07 0.538 0.531086523335081 0.520269628722049 0.7098 0.8584 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G04 mock treatment 0.75 0.738 0.63 0.389 0.258 0.14 -0.464 -0.470913476664919 -0.461322155429815 0.1804 0.227 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G05 compound treatment -0.071 -0.0829 -0.07 0.077 -0.0538 -0.03 0.704 0.697086523335081 0.682888626894912 0.3362 0.4892 3221285 PK04_130123 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCCCCCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G06 compound treatment -0.08 -0.0919 -0.08 0.03 -0.101 -0.06 -0.64 -0.646913476664919 -0.633737478793815 -0.4434 -0.6917 3211815 PK04_130124 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G07 compound treatment -0.043 -0.0549 -0.05 -0.024 -0.155 -0.09 -0.086 -0.0929134766649187 -0.0910210632048604 -0.129 -0.967 3221287 PK04_130125 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G08 compound treatment 0.423 0.411 0.35 0.065 -0.0658 -0.04 0.583 0.576086523335081 0.564353092082162 0.5078 0.7626 3211803 PK04_130126 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G09 compound treatment -0.643 -0.655 -0.56 -0.211 -0.342 -0.19 -0.081 -0.0879134766649187 -0.0861229006092922 -0.4821 -0.8072 3221289 PK04_130127 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCCCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G10 compound treatment -1.241 -1.25 -1.07 -0.333 -0.464 -0.26 -0.5 -0.506913476664919 -0.496588926117906 -1.0532 -0.8716 3211807 PK04_130128 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G11 compound treatment -0.867 -0.879 -0.75 -0.762 -0.893 -0.49 -0.862 -0.868913476664919 -0.851215898037042 -1.2102 -0.9775 2019311 PK04_130129 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2ccc(cc2)C(=O)OC)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G12 compound treatment -0.545 -0.557 -0.48 -0.763 -0.894 -0.49 -0.969 -0.975913476664919 -0.956036577582201 -1.1121 -0.945 3211818 PK04_130130 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G13 compound treatment -0.767 -0.779 -0.67 -0.25 -0.381 -0.21 -0.3 -0.306913476664919 -0.300662422295178 -0.6796 -0.8937 3221292 PK04_130131 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccccc4O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G14 compound treatment -0.593 -0.605 -0.52 -1.179 -1.31 -0.72 -0.643 -0.649913476664919 -0.636676376351156 -1.0841 -0.991 3080207 PK04_130132 OCCC[C@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G15 compound treatment -0.276 -0.288 -0.25 -0.75 -0.881 -0.49 0.185 0.178086523335081 0.174459349474935 -0.3224 -0.563 2019470 PK04_130133 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2coc3ccccc3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G16 compound treatment -0.7 -0.712 -0.61 -0.324 -0.455 -0.25 -0.6 -0.606913476664919 -0.594552178029269 -0.8398 -0.9466 3080225 PK04_130134 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G17 compound treatment -0.586 -0.598 -0.51 0.025 -0.106 -0.06 0.231 0.224086523335081 0.219522445354162 -0.2022 -0.3614 3221294 PK04_130135 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4coc5ccccc5c4=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G18 compound treatment -0.6 -0.612 -0.52 -0.952 -1.08 -0.6 -1.3 -1.30691347666492 -1.28029494140881 -1.3867 -0.9202 3211806 PK04_130136 CO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G19 mock treatment -0.115 -0.127 -0.11 -0.341 -0.472 -0.26 -0.742 -0.748913476664919 -0.733659995743406 -0.6368 -0.81 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G20 mock treatment -0.2 -0.212 -0.18 0.324 0.193 0.11 -0.182 -0.188913476664919 -0.185065785039769 -0.1498 -0.5348 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G21 compound treatment 1.205 1.19 0.93 -0.879 -1.01 -0.56 0.032 0.0250865233350813 0.0245755740505487 0.2284 0.2107 2019463 PK04_130137 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3coc4ccccc4c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G22 compound treatment -0.221 -0.233 -0.2 -0.194 -0.325 -0.18 5.585 5.57808652333508 1.75886024111964 0.7969 0.4479 3080280 PK04_130138 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G23 compound treatment -0.852 -0.864 -0.74 -0.684 -0.815 -0.45 -0.889 -0.895913476664919 -0.87766597605311 -1.1932 -0.9682 3221297 PK04_130139 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 G24 compound treatment -0.25 -0.262 -0.22 -0.412 -0.543 -0.3 -0.727 -0.733913476664919 -0.718965507956701 -0.7176 -0.8853 3211912 PK04_130140 C[C@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H01 compound treatment -0.355 -0.367 -0.31 0.683 0.552 0.31 -0.46 -0.466913476664919 -0.45740362535336 -0.269 -0.425 3052931 PK04_130141 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H02 compound treatment -0.3 -0.312 -0.27 0.043 -0.0878 -0.05 0.568 0.561086523335081 0.549658604295458 0.1354 0.2209 3221300 PK04_130142 C[C@@H]1[C@H]([C@H](CCn2cc(CCO)nn2)O[C@@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H03 mock treatment -0.875 -0.887 -0.76 -0.917 -1.05 -0.58 -1.036 -1.04291347666492 -1.02167195636281 -1.362 -0.9743 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H04 mock treatment -1.767 -1.78 -1.52 0.121 -0.00981 -0.01 0.074 0.0670865233350813 0.0657201398533214 -0.8434 -0.5539 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H05 compound treatment -1.0 -1.01 -0.87 -1.162 -1.29 -0.71 -1.517 -1.52391347666492 -1.49287519805647 -1.7739 -0.9499 3176330 PK04_130143 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H06 compound treatment -1.174 -1.19 -1.01 0.0 -0.131 -0.07 0.304 0.297086523335081 0.291035619249458 -0.4592 -0.4342 3221301 PK04_130144 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(c4ccccc43)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H07 compound treatment -1.312 -1.32 -1.13 -0.865 -0.996 -0.55 -1.656 -1.66291347666492 -1.62904411821327 -1.9118 -0.9287 3176685 PK04_130145 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H08 compound treatment 0.03 0.0181 0.02 0.138 0.00719 0.0 -0.042 -0.0489134766649187 -0.0479172323638604 -0.0164 -0.325 3221302 PK04_130146 C[C@H]1[C@@H]([C@@H](CC(=O)N2CCC[C@H]2CO)O[C@]13C(=O)N(C)c4ccccc43)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H09 compound treatment -0.179 -0.191 -0.16 0.056 -0.0748 -0.04 -0.071 -0.0779134766649187 -0.0763265754181558 -0.1622 -0.8773 3052879 PK04_130147 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H10 compound treatment 0.425 0.413 0.35 -0.364 -0.495 -0.27 0.37 0.363086523335081 0.355691365510958 0.2514 0.4403 3221303 PK04_130148 C[C@H]1[C@@H]([C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H11 compound treatment -0.8 -0.812 -0.69 -0.737 -0.868 -0.48 -0.243 -0.249913476664919 -0.244823368705701 -0.819 -0.9323 3176775 PK04_130149 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H12 compound treatment 0.565 0.553 0.47 0.627 0.496 0.27 0.478 0.471086523335081 0.46149167757523 0.6978 0.9754 3221305 PK04_130150 COc1cc2c3N(C(=O)[C@]42O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)O)C(C)(C)C=C(C)c3c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H13 compound treatment -1.091 -1.1 -0.94 0.741 0.61 0.34 -0.701 -0.707913476664919 -0.693495062459746 -0.7502 -0.6158 3052783 PK04_130151 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H14 compound treatment -0.862 -0.874 -0.75 0.419 0.288 0.16 -0.207 -0.213913476664919 -0.20955659801761 -0.4605 -0.5812 3221307 PK04_130152 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(CC=C)c5ccccc54)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H15 compound treatment -1.375 -1.39 -1.19 -0.05 -0.181 -0.1 -0.447 -0.453913476664919 -0.444668402604883 -0.9991 -0.7864 3176626 PK04_130153 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H16 compound treatment -0.1 -0.112 -0.1 0.021 -0.11 -0.06 -0.206 -0.212913476664919 -0.208576965498497 -0.2107 -0.8876 3221308 PK04_130154 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H17 compound treatment -0.516 -0.528 -0.45 -1.056 -1.19 -0.66 -1.467 -1.47391347666492 -1.44389357210079 -1.4729 -0.8933 3176501 PK04_130155 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H18 compound treatment 0.071 0.0591 0.05 2.192 2.06 0.73 0.5 0.493086523335081 0.48304359299573 0.7291 0.8322 3221309 PK04_130156 C[C@@H]1[C@H]([C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]13C(=O)N(C)c4c3cc(C)cc4Br)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H19 mock treatment -0.414 -0.426 -0.36 -0.829 -0.96 -0.53 -0.867 -0.873913476664919 -0.85611406063261 -1.0108 -0.9438 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H20 mock treatment -0.552 -0.564 -0.48 0.294 0.163 0.09 -0.52 -0.526913476664919 -0.516181576500178 -0.5243 -0.7363 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H21 compound treatment -1.312 -1.32 -1.13 -1.146 -1.28 -0.71 -1.488 -1.49491347666492 -1.46446585500218 -1.9065 -0.9624 3052741 PK04_130157 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H22 compound treatment -0.423 -0.435 -0.37 0.686 0.555 0.31 -0.265 -0.271913476664919 -0.266375284126201 -0.1913 -0.3474 3221310 PK04_130158 C[C@@H]1[C@H]([C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H23 compound treatment -1.417 -1.43 -1.22 -1.605 -1.74 -0.96 -0.452 -0.458913476664919 -0.449566565200451 -1.5188 -0.9392 3176203 PK04_130159 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 H24 compound treatment 0.429 0.417 0.36 -0.568 -0.699 -0.39 0.641 0.634086523335081 0.621171778190753 0.3416 0.4198 3221312 PK04_130160 C[C@H]1[C@@H]([C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)O[C@]14C(=O)N(c5ccccc54)c6ccccc6)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I01 compound treatment 0.37 0.358 0.31 -0.444 -0.575 -0.32 -0.053 -0.0599134766649187 -0.0586931900741104 -0.0405 -0.091 3221313 PK04_130161 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccc(Cl)cc2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I02 compound treatment -0.414 -0.426 -0.36 -0.265 -0.396 -0.22 -0.542 -0.548913476664919 -0.537733491920678 -0.647 -0.9441 3080209 PK04_130162 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I03 compound treatment -1.107 -1.12 -0.96 -0.769 -0.9 -0.5 -0.619 -0.625913476664919 -0.613165195892428 -1.1935 -0.9622 3221314 PK04_130163 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I04 compound treatment -0.844 -0.856 -0.73 -0.636 -0.767 -0.42 -0.5 -0.506913476664919 -0.496588926117906 -0.9539 -0.9727 3069956 PK04_130164 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I05 mock treatment 0.792 0.78 0.67 0.933 0.802 0.44 0.182 0.175086523335081 0.171520451917594 0.7401 0.9036 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I06 mock treatment 0.739 0.727 0.62 0.094 -0.0368 -0.02 0.409 0.402086523335081 0.393897033756389 0.5746 0.7804 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I07 compound treatment 0.375 0.363 0.31 0.61 0.479 0.26 -0.107 -0.113913476664919 -0.111593346106247 0.2677 0.6328 3221316 PK04_130165 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I08 compound treatment -0.345 -0.357 -0.31 -0.871 -1.0 -0.55 -0.577 -0.583913476664919 -0.572020630089656 -0.8261 -0.969 3211693 PK04_130166 CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I09 compound treatment -0.138 -0.15 -0.13 -0.5 -0.631 -0.35 1.0 0.993086523335081 0.972859852552548 0.2864 0.2751 2019335 PK04_130167 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I10 compound treatment 0.083 0.0711 0.06 0.105 -0.0258 -0.01 -0.37 -0.376913476664919 -0.369236698633133 -0.1863 -0.4975 3080278 PK04_130168 CSc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I11 compound treatment -0.696 -0.708 -0.61 -0.451 -0.582 -0.32 -0.5 -0.506913476664919 -0.496588926117906 -0.8218 -0.971 3221318 PK04_130169 COc1cc2c[n+](Cc3cc4OCOc4cc3Br)ccc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I12 compound treatment 0.117 0.105 0.09 -0.172 -0.303 -0.17 -0.25 -0.256913476664919 -0.251680796339497 -0.19 -0.6026 3211911 PK04_130170 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I13 compound treatment 0.391 0.379 0.32 0.074 -0.0568 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 0.1651 0.5069 3221319 PK04_130171 COc1cc2c[n+](Cc3sc4ccccc4c3Cl)ccc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I14 compound treatment -0.389 -0.401 -0.34 -0.657 -0.788 -0.44 -0.375 -0.381913476664919 -0.374134861228701 -0.6653 -0.995 3080208 PK04_130172 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I15 compound treatment 0.034 0.0221 0.02 0.103 -0.0278 -0.02 0.143 0.136086523335081 0.133314783672162 0.079 0.5831 3221320 PK04_130173 COc1cc2c[n+](Cc3ccc(o3)[N+](=O)[O-])ccc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I16 compound treatment -0.525 -0.537 -0.46 -0.838 -0.969 -0.54 0.036 0.0290865233350813 0.0284941041270032 -0.5577 -0.7901 3080223 PK04_130174 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I17 compound treatment 0.583 0.571 0.49 -0.111 -0.242 -0.13 0.478 0.471086523335081 0.46149167757523 0.4712 0.6879 3221321 PK04_130175 COc1cc2c[n+](Cc3cccc(OC(F)(F)F)c3)ccc2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I18 compound treatment -0.292 -0.304 -0.26 -0.138 -0.269 -0.15 -0.455 -0.461913476664919 -0.452505462757792 -0.497 -0.9161 3080282 PK04_130176 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I19 compound treatment 0.27 0.258 0.22 0.273 0.142 0.08 0.057 0.0500865233350813 0.0490663870283896 0.2011 0.8402 3221322 PK04_130177 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3cccs3)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I20 compound treatment -0.308 -0.32 -0.27 -0.667 -0.798 -0.44 -1.032 -1.03891347666492 -1.01775342628636 -1.0001 -0.8754 3211594 PK04_130178 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I21 mock treatment 0.107 0.0951 0.08 0.172 0.0412 0.02 0.04 0.0330865233350813 0.0324126342034578 0.0788 0.8712 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I22 mock treatment 0.613 0.601 0.51 0.5 0.369 0.2 -0.417 -0.423913476664919 -0.415279427031474 0.1748 0.2528 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I23 compound treatment -1.294 -1.31 -1.12 -1.421 -1.55 -0.86 -1.083 -1.08991347666492 -1.06771468476116 -1.7563 -0.9939 3221324 PK04_130179 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4cccs4)CCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 I24 compound treatment 0.049 0.0371 0.03 -0.242 -0.373 -0.21 0.724 0.717086523335081 0.702481277277185 0.305 0.4162 3211811 PK04_130180 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J01 compound treatment -0.333 -0.345 -0.29 -1.346 -1.48 -0.82 -0.923 -0.929913476664919 -0.910973481702974 -1.1674 -0.9279 3176788 PK04_130181 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J02 compound treatment -0.927 -0.939 -0.8 -0.429 -0.56 -0.31 -0.103 -0.109913476664919 -0.107674816029792 -0.7043 -0.8123 3221326 PK04_130182 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCOC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J03 compound treatment 2.083 2.07 1.17 0.641 0.51 0.28 0.906 0.899086523335081 0.880774395755867 1.3478 0.9029 3176789 PK04_130183 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J04 compound treatment -0.697 -0.709 -0.61 -0.63 -0.761 -0.42 0.217 0.210086523335081 0.205807590086571 -0.4739 -0.6188 3221328 PK04_130184 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N(C=O)c4ccccc4)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J05 mock treatment -0.867 -0.879 -0.75 -1.029 -1.16 -0.64 -0.455 -0.461913476664919 -0.452505462757792 -1.0652 -0.9804 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J06 mock treatment -1.261 -1.27 -1.09 -0.6 -0.731 -0.4 0.08 0.0730865233350813 0.0715979349680032 -0.8202 -0.7052 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J07 compound treatment -0.692 -0.704 -0.6 -1.759 -1.89 -1.04 -1.222 -1.22891347666492 -1.20388360491795 -1.6455 -0.9659 3052827 PK04_130185 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J08 compound treatment -0.1 -0.112 -0.1 0.875 0.744 0.41 0.205 0.198086523335081 0.194051999857208 0.2943 0.6332 3221330 PK04_130186 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4CCOC4=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J09 compound treatment -0.893 -0.905 -0.77 -0.211 -0.342 -0.19 -0.346 -0.352913476664919 -0.345725518174406 -0.7554 -0.87 3052794 PK04_130187 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J10 compound treatment 0.448 0.436 0.37 0.147 0.0162 0.01 0.273 0.266086523335081 0.260667011156935 0.371 0.8152 3221332 PK04_130188 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5cccc6cccc4c56)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J11 compound treatment 0.513 0.501 0.43 -0.067 -0.198 -0.11 0.12 0.113086523335081 0.110783235732549 0.2482 0.5445 3176437 PK04_130189 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J12 compound treatment -0.721 -0.733 -0.63 0.281 0.15 0.08 0.574 0.567086523335081 0.555536399410139 0.0069 0.0081 3221334 PK04_130190 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCOC4=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J13 compound treatment 0.472 0.46 0.39 -0.129 -0.26 -0.14 -0.708 -0.714913476664919 -0.700352490093542 -0.2601 -0.3187 3176038 PK04_130191 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J14 compound treatment 0.657 0.645 0.55 -0.187 -0.318 -0.18 -0.133 -0.139913476664919 -0.137063791603201 0.138 0.2319 3221335 PK04_130192 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J15 compound treatment -0.118 -0.13 -0.11 -1.147 -1.28 -0.71 -0.233 -0.239913476664919 -0.235027043514565 -0.6075 -0.8073 3052796 PK04_130193 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)NCc5ccc(F)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J16 compound treatment 1.784 1.77 1.1 0.795 0.664 0.37 0.433 0.426086523335081 0.417408214215117 1.0908 0.882 3221337 PK04_130194 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCCCC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J17 compound treatment -1.267 -1.28 -1.09 -0.794 -0.925 -0.51 -0.28 -0.286913476664919 -0.281069771912906 -1.0887 -0.8784 3176331 PK04_130195 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J18 compound treatment -0.615 -0.627 -0.54 0.629 0.498 0.28 0.76 0.753086523335081 0.737748047965276 0.2754 0.2891 3221339 PK04_130196 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J19 compound treatment -1.036 -1.05 -0.9 -0.757 -0.888 -0.49 -1.63 -1.63691347666492 -1.60357367271631 -1.7264 -0.908 3176671 PK04_130197 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J20 compound treatment 0.265 0.253 0.22 0.071 -0.0598 -0.03 2.774 2.76708652333508 1.48003160344053 0.9604 0.6419 3221341 PK04_130198 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4C(=O)c5ccccc5Oc6ccccc46)c7ccccc72)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J21 mock treatment -0.654 -0.666 -0.57 -0.548 -0.679 -0.38 -1.1 -1.10691347666492 -1.08436843758609 -1.1714 -0.9145 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J22 mock treatment 0.179 0.167 0.14 0.31 0.179 0.1 0.261 0.254086523335081 0.248911420927571 0.2834 0.9334 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J23 compound treatment -0.108 -0.12 -0.1 0.114 -0.0168 -0.01 -0.115 -0.121913476664919 -0.119430406259156 -0.1335 -0.8467 3176271 PK04_130199 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 J24 compound treatment 0.423 0.411 0.35 -0.355 -0.486 -0.27 0.027 0.0200865233350813 0.0196774114549805 0.0593 0.134 3221343 PK04_130200 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5ccccc5Oc6ccccc46)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K01 compound treatment -0.98 -0.992 -0.85 -0.712 -0.843 -0.47 0.242 0.235086523335081 0.230298403064412 -0.6256 -0.629 3221345 PK04_130201 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3cccs3)c4ccc(CO)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K02 compound treatment -0.643 -0.655 -0.56 -0.375 -0.506 -0.28 -1.111 -1.11791347666492 -1.09514439529634 -1.117 -0.8855 3211905 PK04_130202 C[C@H](CCO)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K03 compound treatment -1.364 -1.38 -1.18 -0.135 -0.266 -0.15 -0.481 -0.487913476664919 -0.477975908254747 -1.04 -0.8136 3221347 PK04_130203 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#Cc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K04 compound treatment -0.69 -0.702 -0.6 -0.971 -1.1 -0.61 -0.516 -0.522913476664919 -0.512263046423724 -0.9938 -0.9971 3211691 PK04_130204 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K05 compound treatment -0.724 -0.736 -0.63 0.432 0.301 0.17 -0.586 -0.592913476664919 -0.580837322761678 -0.6025 -0.6907 3221348 PK04_130205 COc1cc2CCN(C)C(C#Cc3ccccc3)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K06 compound treatment -0.172 -0.184 -0.16 -0.378 -0.509 -0.28 -0.63 -0.636913476664919 -0.623941153602678 -0.6133 -0.8735 3211813 PK04_130206 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K07 mock treatment 0.5 0.488 0.42 -0.568 -0.699 -0.39 0.2 0.193086523335081 0.18915383726164 0.1272 0.2123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K08 mock treatment -0.19 -0.202 -0.17 0.963 0.832 0.46 -0.154 -0.160913476664919 -0.157636074504588 0.0749 0.1451 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K09 compound treatment -0.034 -0.0459 -0.04 -0.362 -0.493 -0.27 -0.24 -0.246913476664919 -0.24188447114836 -0.3195 -0.8722 3221349 PK04_130207 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C#Cc4ccccc4)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K10 compound treatment -1.12 -1.13 -0.97 -0.516 -0.647 -0.36 0.115 0.108086523335081 0.10588507313698 -0.704 -0.6788 3211817 PK04_130208 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K11 compound treatment -1.645 -1.66 -1.42 -0.805 -0.936 -0.52 -0.741 -0.747913476664919 -0.732680363224292 -1.5396 -0.9182 3221350 PK04_130209 COCC#CC1N(Cc2ccc(OC)cc2)CCc3cc(OC)c(O)cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K12 compound treatment -0.931 -0.943 -0.81 -0.371 -0.502 -0.28 -0.424 -0.430913476664919 -0.422136854665269 -0.8693 -0.9137 3080279 PK04_130210 C[C@@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K13 compound treatment -0.179 -0.191 -0.16 -1.839 -1.97 -1.09 -1.237 -1.24391347666492 -1.21857809270466 -1.4263 -0.8685 3221351 PK04_130211 COCC#CC1N(C)CCc2cc(OC)c(O)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K14 compound treatment -1.586 -1.6 -1.37 -0.759 -0.89 -0.49 -1.889 -1.89591347666492 -1.85729849516675 -2.1451 -0.9099 3080188 PK04_130212 CO[C@H](CCO)[C@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K15 mock treatment -0.781 -0.793 -0.68 0.469 0.338 0.19 -0.08 -0.0869134766649187 -0.0851432680901786 -0.3327 -0.4696 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K16 mock treatment 0.1 0.0881 0.08 0.441 0.31 0.17 0.226 0.219086523335081 0.214624282758594 0.2664 0.9353 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K17 compound treatment -1.967 -1.98 -1.69 0.0 -0.131 -0.07 -0.969 -0.975913476664919 -0.956036577582201 -1.5706 -0.8076 3221353 PK04_130213 COCC#CC1N(Cc2ccc(o2)[N+](=O)[O-])CCc3cc(OC)c(O)cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K18 compound treatment -0.464 -0.476 -0.41 -0.944 -1.07 -0.59 -1.0 -1.00691347666492 -0.986405185674724 -1.1474 -0.9395 3080221 PK04_130214 CO[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K19 compound treatment 0.226 0.214 0.18 -0.347 -0.478 -0.26 -0.25 -0.256913476664919 -0.251680796339497 -0.192 -0.4705 3221354 PK04_130215 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K20 compound treatment -0.364 -0.376 -0.32 0.885 0.754 0.42 -0.36 -0.366913476664919 -0.359440373441997 -0.1524 -0.2392 3211696 PK04_130216 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K21 compound treatment -0.567 -0.579 -0.49 -0.286 -0.417 -0.23 -0.75 -0.756913476664919 -0.741497055896315 -0.8469 -0.9197 3221356 PK04_130217 COc1cc2CCN(C)C(C#C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K22 compound treatment -0.567 -0.579 -0.49 1.306 1.18 0.57 -0.567 -0.573913476664919 -0.562224304898519 -0.2832 -0.3015 3211816 PK04_130218 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K23 mock treatment -0.781 -0.793 -0.68 -0.811 -0.942 -0.52 -0.444 -0.450913476664919 -0.441729505047542 -0.947 -0.9842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 K24 mock treatment 0.258 0.246 0.21 0.152 0.0212 0.01 0.063 0.0560865233350813 0.0549441821430714 0.16 0.7345 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L01 compound treatment 2.698 2.69 1.28 3.8 3.67 0.88 3.605 3.59808652333508 1.59322059293562 2.1667 0.9739 3176382 PK04_130219 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L02 compound treatment 2.448 2.44 1.24 1.615 1.48 0.63 2.182 2.17508652333508 1.3681015650487 1.8718 0.9589 3221357 PK04_130220 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCCCC4=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L03 compound treatment 7.298 7.29 1.61 9.278 9.15 1.07 10.86 10.8530865233351 1.95589142082611 2.6739 0.973 3176383 PK04_130221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L04 compound treatment 0.829 0.817 0.7 0.442 0.311 0.17 0.758 0.751086523335081 0.735788782927048 0.9275 0.9012 3221359 PK04_130222 C[C@H](O)C(=O)Nc1ccc2N(CC=C)C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L05 compound treatment -1.216 -1.23 -1.05 -1.462 -1.59 -0.88 -1.647 -1.65391347666492 -1.62022742554125 -2.0498 -0.966 3052642 PK04_130223 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)OCCOc5ccc(cc5)[C@H]6N7[C@@H]([C@@H](C(=O)OCC=C)[C@]68C(=O)Nc9ccccc98)C(=O)O[C@@H]([C@@H]7c%10ccccc%10)c%11ccccc%11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L06 compound treatment 0.865 0.853 0.73 0.333 0.202 0.11 0.375 0.368086523335081 0.360589528106526 0.6939 0.8448 3221361 PK04_130224 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4CCC4=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L07 mock treatment -0.37 -0.382 -0.33 -0.462 -0.593 -0.33 -0.172 -0.178913476664919 -0.175269459848633 -0.4789 -0.9681 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L08 mock treatment -0.31 -0.322 -0.28 0.882 0.751 0.42 -0.138 -0.144913476664919 -0.141961954198769 -0.0012 -0.0023 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L09 compound treatment -0.5 -0.512 -0.44 -0.806 -0.937 -0.52 -1.312 -1.31891347666492 -1.29205053163818 -1.2976 -0.8893 3176673 PK04_130225 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L10 compound treatment 0.575 0.563 0.48 -0.033 -0.164 -0.09 0.27 0.263086523335081 0.257728113599594 0.3745 0.6765 3221363 PK04_130226 COc1ccc(cc1)C(=O)Nc2cccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)c5ccccc35)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L11 compound treatment -1.265 -1.28 -1.09 -0.514 -0.645 -0.36 -0.73 -0.736913476664919 -0.721904405514042 -1.2529 -0.9236 3052529 PK04_130227 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L12 compound treatment 0.436 0.424 0.36 0.511 0.38 0.21 -0.48 -0.486913476664919 -0.476996275735633 0.0553 0.0871 3221365 PK04_130228 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N(C=O)c4ccccc4)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L13 compound treatment -1.633 -1.64 -1.41 1.547 1.42 0.62 0.875 0.868086523335081 0.850405787663344 0.0375 0.0214 3052693 PK04_130229 CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L14 compound treatment -0.172 -0.184 -0.16 -0.226 -0.357 -0.2 0.964 0.957086523335081 0.937593081864457 0.3367 0.3468 3221366 PK04_130230 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L15 mock treatment -0.265 -0.277 -0.24 -0.417 -0.548 -0.3 -1.586 -1.59291347666492 -1.56046984187531 -1.2124 -0.7544 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L16 mock treatment 0.267 0.255 0.22 -0.057 -0.188 -0.1 -0.469 -0.475913476664919 -0.466220318025383 -0.2031 -0.3869 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L17 compound treatment -0.955 -0.967 -0.83 -1.056 -1.19 -0.66 -1.364 -1.37091347666492 -1.34299142263209 -1.6314 -0.9551 3176205 PK04_130231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L18 compound treatment -0.065 -0.0769 -0.07 -0.432 -0.563 -0.31 0.094 0.0870865233350813 0.0853127902355941 -0.1683 -0.5112 3221368 PK04_130232 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCOC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L19 compound treatment -1.133 -1.14 -0.98 -0.571 -0.702 -0.39 -1.25 -1.25691347666492 -1.23131331545313 -1.5 -0.9258 3176125 PK04_130233 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L20 compound treatment 0.938 0.926 0.79 -0.211 -0.342 -0.19 2.135 2.12808652333508 1.35760810031689 1.132 0.7151 3221370 PK04_130234 COc1ccc(cc1)C(=O)Nc2ccc3N(CC=C)C(=O)[C@@]4(O[C@@H](CCO)[C@@H]([C@H]4C)[Si](C)(C)F)c3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L21 compound treatment -1.567 -1.58 -1.35 -0.667 -0.798 -0.44 -1.359 -1.36591347666492 -1.33809326003652 -1.8066 -0.9258 3052877 PK04_130235 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L22 compound treatment 0.921 0.909 0.78 0.944 0.813 0.45 -0.282 -0.288913476664919 -0.283029036951133 0.5449 0.5787 3221372 PK04_130236 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(NC(=O)C)cc32)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L23 mock treatment -0.868 -0.88 -0.75 -0.949 -1.08 -0.6 -1.091 -1.09791347666492 -1.07555174491406 -1.3999 -0.9709 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 L24 mock treatment -0.641 -0.653 -0.56 0.091 -0.0398 -0.02 0.4 0.393086523335081 0.385080341084367 -0.1127 -0.1661 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M01 compound treatment -0.913 -0.925 -0.79 -0.231 -0.362 -0.2 -0.421 -0.427913476664919 -0.419197957107928 -0.8141 -0.8876 3221374 PK04_130237 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C#C)c2cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M02 compound treatment -0.815 -0.827 -0.71 -0.143 -0.274 -0.15 -0.304 -0.310913476664919 -0.304580952371633 -0.6714 -0.8558 3211810 PK04_130238 C[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M03 compound treatment 0.077 0.0651 0.06 0.138 0.00719 0.0 0.05 0.0430865233350813 0.0422089593945941 0.0588 0.8403 3221375 PK04_130239 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M04 compound treatment 0.0 -0.0119 -0.01 -0.469 -0.6 -0.33 -0.36 -0.366913476664919 -0.359440373441997 -0.4048 -0.8276 3080224 PK04_130240 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M05 compound treatment 0.478 0.466 0.4 0.324 0.193 0.11 0.682 0.675086523335081 0.661336711474412 0.6736 0.8641 3221376 PK04_130241 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M06 compound treatment -0.333 -0.345 -0.29 -0.633 -0.764 -0.42 -0.478 -0.484913476664919 -0.475037010697406 -0.6882 -0.9824 3211820 PK04_130242 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M07 compound treatment 0.355 0.343 0.29 -0.114 -0.245 -0.14 0.03 0.0230865233350813 0.0226163090123214 0.1043 0.3222 3221377 PK04_130243 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M08 compound treatment -0.067 -0.0789 -0.07 -0.194 -0.325 -0.18 -0.931 -0.937913476664919 -0.918810541855883 -0.673 -0.7171 3211694 PK04_130244 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M09 mock treatment 1.311 1.3 0.97 0.176 0.0452 0.02 1.161 1.15408652333508 1.04970705031375 1.1789 0.8258 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M10 mock treatment 0.767 0.755 0.65 0.378 0.247 0.14 0.24 0.233086523335081 0.228339138026185 0.5835 0.8355 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M11 compound treatment 0.978 0.966 0.83 -0.157 -0.288 -0.16 0.184 0.177086523335081 0.173479716955821 0.4853 0.565 3221378 PK04_130245 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M12 compound treatment 0.086 0.0741 0.06 0.433 0.302 0.17 -0.375 -0.381913476664919 -0.374134861228701 -0.083 -0.2002 3080189 PK04_130246 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M13 mock treatment 0.435 0.423 0.36 0.423 0.292 0.16 -0.053 -0.0599134766649187 -0.0586931900741104 0.2682 0.6697 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M14 mock treatment 0.407 0.395 0.34 0.172 0.0412 0.02 -0.045 -0.0519134766649187 -0.0508561299212013 0.1788 0.5223 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M15 compound treatment 0.0 -0.0119 -0.01 -0.613 -0.744 -0.41 -0.238 -0.244913476664919 -0.239925206110133 -0.3817 -0.8018 3221379 PK04_130247 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M16 compound treatment -0.656 -0.668 -0.57 -0.483 -0.614 -0.34 -1.0 -1.00691347666492 -0.986405185674724 -1.0951 -0.9208 3211679 PK04_130248 CO[C@@H](CCO)[C@@H](O)c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M17 compound treatment 0.0 -0.0119 -0.01 0.063 -0.0678 -0.04 0.091 0.0840865233350813 0.0823738926782532 0.0201 0.2203 3221380 PK04_130249 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M18 compound treatment -0.444 -0.456 -0.39 0.179 0.0482 0.03 -0.542 -0.548913476664919 -0.537733491920678 -0.5201 -0.7825 3211808 PK04_130250 C[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M19 mock treatment 0.0 -0.0119 -0.01 -0.29 -0.421 -0.23 0.296 0.289086523335081 0.283198559096549 0.0234 0.0638 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M20 compound treatment -0.353 -0.365 -0.31 -0.727 -0.858 -0.47 -0.346 -0.352913476664919 -0.345725518174406 -0.6534 -0.9833 3080271 PK04_130251 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M21 mock treatment 0.167 0.155 0.13 0.548 0.417 0.23 0.552 0.545086523335081 0.533984483989639 0.518 0.8683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M22 compound treatment -0.071 -0.0829 -0.07 -0.167 -0.298 -0.16 -0.192 -0.198913476664919 -0.194862110230906 -0.2484 -0.9385 3211910 PK04_130252 C[C@@H](CCO)[C@H](O)c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M23 mock treatment 0.619 0.607 0.52 0.649 0.518 0.29 -1.292 -1.29891347666492 -1.27245788125591 -0.2696 -0.192 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 M24 compound treatment -0.75 -0.762 -0.65 -0.844 -0.975 -0.54 -0.083 -0.0899134766649188 -0.0880821656475195 -0.738 -0.8683 3211692 PK04_130253 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N01 compound treatment 8.515 8.5 1.65 5.886 5.76 0.98 6.259 6.25208652333508 1.79709575153859 2.5564 0.9723 3176433 PK04_130254 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N02 compound treatment -0.406 -0.418 -0.36 0.118 -0.0128 -0.01 0.174 0.167086523335081 0.163683391764685 -0.1159 -0.2948 3221382 PK04_130255 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCCCC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N03 compound treatment -0.526 -0.538 -0.46 -0.294 -0.425 -0.23 -0.759 -0.765913476664919 -0.750313748568337 -0.8343 -0.9159 3175967 PK04_130256 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N04 compound treatment 0.147 0.135 0.12 0.61 0.479 0.26 0.333 0.326086523335081 0.319444962303753 0.404 0.938 3221383 PK04_130257 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5C(=O)c6ccccc6Oc7ccccc57)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N05 compound treatment -1.345 -1.36 -1.16 -1.212 -1.34 -0.74 -0.423 -0.429913476664919 -0.421157222146156 -1.3415 -0.9314 3052653 PK04_130258 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N06 compound treatment 0.04 0.0281 0.02 0.471 0.34 0.19 -0.379 -0.385913476664919 -0.378053391305156 -0.0958 -0.2266 3221385 PK04_130259 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccc(cc32)N4C(=O)c5cccc6cccc4c56)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N07 compound treatment -0.375 -0.387 -0.33 -0.615 -0.746 -0.41 -0.148 -0.154913476664919 -0.151758279389906 -0.5166 -0.9395 3052758 PK04_130260 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N08 compound treatment 0.061 0.0491 0.04 12.207 12.1 1.11 -0.28 -0.286913476664919 -0.281069771912906 0.5018 0.4386 3221386 PK04_130261 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccc(cc3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N09 mock treatment -0.179 -0.191 -0.16 -0.474 -0.605 -0.33 -0.71 -0.716913476664919 -0.702311755131769 -0.6927 -0.8716 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N10 mock treatment 0.607 0.595 0.51 0.114 -0.0168 -0.01 0.222 0.215086523335081 0.21070575268214 0.4101 0.7445 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N11 compound treatment -0.265 -0.277 -0.24 0.417 0.286 0.16 0.043 0.0360865233350813 0.0353515317607987 -0.025 -0.087 3176332 PK04_130262 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N12 compound treatment 0.362 0.35 0.3 0.411 0.28 0.15 -0.213 -0.219913476664919 -0.215434393132292 0.1379 0.3446 3221388 PK04_130263 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N13 mock treatment -0.138 -0.15 -0.13 0.406 0.275 0.15 -0.077 -0.0839134766649187 -0.0822043705328377 -0.0336 -0.1564 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N14 mock treatment 0.414 0.402 0.34 0.538 0.407 0.23 -0.522 -0.528913476664919 -0.518140841538406 0.0293 0.0443 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N15 compound treatment -0.444 -0.456 -0.39 -0.576 -0.707 -0.39 -0.276 -0.282913476664919 -0.277151241836451 -0.6106 -0.9888 3176440 PK04_130264 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCc4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N16 compound treatment -0.437 -0.449 -0.38 0.405 0.274 0.15 -0.074 -0.0809134766649187 -0.0792654729754967 -0.1799 -0.4281 3221389 PK04_130265 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N4C(=O)c5cccc6cccc4c56)c7ccccc72)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N17 compound treatment -1.519 -1.53 -1.31 -1.031 -1.16 -0.64 -0.5 -0.506913476664919 -0.496588926117906 -1.4132 -0.9175 3174818 PK04_130266 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCNC(=O)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N18 compound treatment 0.385 0.373 0.32 0.935 0.804 0.44 -0.071 -0.0779134766649187 -0.0763265754181558 0.3967 0.7182 3221391 PK04_130267 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCOC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N19 compound treatment -0.8 -0.812 -0.69 -0.944 -1.07 -0.59 -0.962 -0.968913476664919 -0.949179149948405 -1.2917 -0.9805 3052539 PK04_130268 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)NCCCCCCN(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N20 compound treatment 0.289 0.277 0.24 -0.235 -0.366 -0.2 -1.0 -1.00691347666492 -0.986405185674724 -0.5494 -0.5311 3221392 PK04_130269 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N(C=O)c5ccccc5)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N21 compound treatment -1.4 -1.41 -1.21 -0.344 -0.475 -0.26 -1.172 -1.17891347666492 -1.15490197896227 -1.5153 -0.896 3052582 PK04_130270 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N22 compound treatment 0.448 0.436 0.37 0.622 0.491 0.27 0.516 0.509086523335081 0.498717713301549 0.66 0.9715 3221394 PK04_130271 C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@@]3(O[C@@H](CCO)[C@@H]([C@H]3C)[Si](C)(C)F)c4ccccc24)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N23 compound treatment -0.396 -0.408 -0.35 0.366 0.235 0.13 -0.846 -0.852913476664919 -0.835541777731224 -0.6087 -0.6655 3052791 PK04_130272 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 N24 compound treatment -0.404 -0.416 -0.36 0.848 0.717 0.4 -0.516 -0.522913476664919 -0.512263046423724 -0.2722 -0.3684 3221396 PK04_130273 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(NC(=O)C)c3)c4ccccc42)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O01 mock treatment -1.308 -1.32 -1.13 -0.107 -0.238 -0.13 -1.24 -1.24691347666492 -1.221516990262 -1.4327 -0.8588 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O02 compound treatment -0.259 -0.271 -0.23 -0.433 -0.564 -0.31 -0.44 -0.446913476664919 -0.437810974971088 -0.5664 -0.9679 3211913 PK04_130274 CSc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O03 mock treatment 0.133 0.121 0.1 -0.95 -1.08 -0.6 -0.5 -0.506913476664919 -0.496588926117906 -0.5718 -0.7296 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O04 mock treatment -0.179 -0.191 -0.16 0.543 0.412 0.23 0.44 0.433086523335081 0.424265641848912 0.2822 0.5551 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O05 mock treatment -0.241 -0.253 -0.22 -0.079 -0.21 -0.12 -0.56 -0.566913476664919 -0.555366877264724 -0.5124 -0.844 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O06 mock treatment 0.321 0.309 0.26 -0.475 -0.606 -0.33 0.0 -0.00691347666491874 -0.00677266656108768 -0.0446 -0.1045 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O07 mock treatment -0.458 -0.47 -0.4 -0.216 -0.347 -0.19 0.074 0.0670865233350813 0.0657201398533214 -0.3047 -0.6771 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O08 mock treatment -0.1 -0.112 -0.1 0.519 0.388 0.21 0.318 0.311086523335081 0.304750474517049 0.2446 0.6357 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O09 mock treatment -0.273 -0.285 -0.24 0.4 0.269 0.15 -0.286 -0.292913476664919 -0.286947567027588 -0.2204 -0.5446 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O10 mock treatment 0.4 0.388 0.33 -0.229 -0.36 -0.2 0.389 0.382086523335081 0.374304383374117 0.2929 0.5441 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O11 mock treatment 0.833 0.821 0.7 0.778 0.647 0.36 -1.704 -1.71091347666492 -1.67606647913072 -0.3558 -0.1921 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O12 mock treatment 0.871 0.859 0.73 0.447 0.316 0.17 0.03 0.0230865233350813 0.0226163090123214 0.5381 0.7123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O13 mock treatment -0.885 -0.897 -0.77 -0.615 -0.746 -0.41 -0.88 -0.886913476664919 -0.868849283381087 -1.1824 -0.9613 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O14 mock treatment -0.296 -0.308 -0.26 -0.029 -0.16 -0.09 0.0 -0.00691347666491874 -0.00677266656108768 -0.2069 -0.7449 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O15 mock treatment 0.25 0.238 0.2 0.387 0.256 0.14 -0.167 -0.173913476664919 -0.170371297253065 0.1009 0.3355 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O16 mock treatment -0.065 -0.0769 -0.07 -0.364 -0.495 -0.27 0.333 0.326086523335081 0.319444962303753 -0.0114 -0.0268 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O17 mock treatment 0.179 0.167 0.14 0.219 0.0882 0.05 0.111 0.104086523335081 0.101966543060526 0.1695 0.9304 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O18 mock treatment 0.074 0.0621 0.05 -0.3 -0.431 -0.24 0.0 -0.00691347666491874 -0.00677266656108768 -0.1107 -0.4536 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O19 mock treatment -0.143 -0.155 -0.13 -0.667 -0.798 -0.44 -0.034 -0.0409134766649187 -0.0400801722109513 -0.3541 -0.7664 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O20 mock treatment 1.15 1.14 0.91 0.5 0.369 0.2 -0.16 -0.166913476664919 -0.163513869619269 0.5476 0.5796 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O21 mock treatment -0.212 -0.224 -0.19 0.39 0.259 0.14 2.033 2.02608652333508 1.33383370604383 0.7423 0.5478 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O22 mock treatment -0.226 -0.238 -0.2 0.121 -0.00981 -0.01 -0.034 -0.0409134766649187 -0.0400801722109513 -0.1437 -0.6929 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O23 mock treatment 0.0 -0.0119 -0.01 0.316 0.185 0.1 0.115 0.108086523335081 0.10588507313698 0.1144 0.7748 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 O24 mock treatment 0.444 0.432 0.37 -0.094 -0.225 -0.12 -0.71 -0.716913476664919 -0.702311755131769 -0.2639 -0.3285 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P01 compound treatment 19.762 19.8 1.82 24.244 24.1 1.19 32.889 32.8820865233351 2.17649826233911 2.9972 0.9735 3175838 PK04_130275 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P02 compound treatment 0.714 0.702 0.6 0.767 0.636 0.35 -0.875 -0.881913476664919 -0.863951120785519 0.0508 0.0458 3221398 PK04_130276 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccc(cc3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P03 compound treatment -1.097 -1.11 -0.95 -0.278 -0.409 -0.23 -0.919 -0.925913476664919 -0.907054951626519 -1.2016 -0.9024 3052740 PK04_130277 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P04 compound treatment 0.429 0.417 0.36 0.605 0.474 0.26 -0.353 -0.359913476664919 -0.352582945808201 0.1537 0.2716 3221399 PK04_130278 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(NC(=O)C)c3)c4ccccc42)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P05 compound treatment -0.973 -0.985 -0.84 -0.902 -1.03 -0.57 -1.316 -1.32291347666492 -1.29596906171463 -1.564 -0.9493 3176784 PK04_130279 C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)OCCOc4ccc(cc4)[C@H]5N6[C@@H]([C@@H](C(=O)OCC=C)[C@]57C(=O)Nc8ccccc87)C(=O)O[C@@H]([C@@H]6c9ccccc9)c%10ccccc%10 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P06 compound treatment -1.52 -1.53 -1.31 -0.618 -0.749 -0.41 0.214 0.207086523335081 0.20286869252923 -0.878 -0.6323 3221400 PK04_130280 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5C(=O)c6ccccc6Oc7ccccc57)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P07 compound treatment -1.276 -1.29 -1.1 -1.028 -1.16 -0.64 -1.419 -1.42591347666492 -1.39687121118334 -1.812 -0.9585 3052752 PK04_130281 CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P08 compound treatment 0.103 0.0911 0.08 0.395 0.264 0.15 0.172 0.165086523335081 0.161724126726458 0.2227 0.9622 3221401 PK04_130282 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3ccccc3)c4ccc(cc42)N5CCC5=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P09 compound treatment -1.138 -1.15 -0.98 -1.081 -1.21 -0.67 -0.625 -0.631913476664919 -0.61904299100711 -1.3117 -0.9781 3052788 PK04_130283 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)NCCCC[N+](C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P10 compound treatment 0.231 0.219 0.19 -0.154 -0.285 -0.16 -0.119 -0.125913476664919 -0.12334893633561 -0.0539 -0.1967 3221402 PK04_130284 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(Cc3cccc(c3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P11 mock treatment -0.478 -0.49 -0.42 -0.875 -1.01 -0.56 -1.257 -1.26391347666492 -1.23817074308693 -1.2776 -0.8995 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P12 mock treatment 0.118 0.106 0.09 0.684 0.553 0.31 0.306 0.299086523335081 0.292994884287685 0.3981 0.9192 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P13 compound treatment 0.471 0.459 0.39 1.725 1.59 0.66 1.171 1.16408652333508 1.0541334914869 1.2138 0.9323 3052846 PK04_130285 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P14 compound treatment 0.531 0.519 0.44 -0.187 -0.318 -0.18 0.536 0.529086523335081 0.518310363683821 0.4541 0.6445 3221404 PK04_130286 C[C@H](O)C(=O)Nc1cccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c4ccccc24)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P15 compound treatment -0.966 -0.978 -0.84 -1.25 -1.38 -0.76 -0.339 -0.345913476664919 -0.33886809054061 -1.119 -0.947 3052836 PK04_130287 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P16 compound treatment 1.152 1.14 0.91 -1.375 -1.51 -0.83 0.1 0.0930865233350813 0.0911905853502759 0.0969 0.0784 3221406 PK04_130288 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4CCCCC4=O)c5ccccc52)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P17 compound treatment -1.333 -1.34 -1.15 -1.2 -1.33 -0.74 -1.129 -1.13591347666492 -1.11277778064038 -1.731 -0.9829 3176730 PK04_130289 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P18 compound treatment -1.148 -1.16 -0.99 0.286 0.155 0.09 -1.63 -1.63691347666492 -1.60357367271631 -1.4489 -0.7677 3221407 PK04_130290 C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@H]([C@@H]3C)[Si](C)(C)F)c4ccccc24)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P19 compound treatment -0.964 -0.976 -0.83 -0.829 -0.96 -0.53 -1.607 -1.61391347666492 -1.5810421247767 -1.7008 -0.9121 3052799 PK04_130291 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P20 compound treatment -0.724 -0.736 -0.63 0.714 0.583 0.32 1.4 1.39308652333508 1.14619926247526 0.4845 0.3598 3221408 PK04_130292 COc1ccc(cc1)C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCO)[C@H]([C@@H]4C)[Si](C)(C)F)c5ccccc35)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P21 compound treatment -1.037 -1.05 -0.9 -1.083 -1.21 -0.67 -1.452 -1.45891347666492 -1.42919908431409 -1.7302 -0.9529 3176730 PK04_130293 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P22 compound treatment 0.031 0.0191 0.02 0.872 0.741 0.41 -0.375 -0.381913476664919 -0.374134861228701 0.0299 0.0539 3221410 PK04_130294 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccc(cc32)N4CCC4=O)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P23 compound treatment -1.286 -1.3 -1.11 -0.8 -0.931 -0.51 -1.184 -1.19091347666492 -1.16665756919163 -1.6113 -0.9532 3176786 PK04_130295 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2130 P24 compound treatment 0.619 0.607 0.52 0.765 0.634 0.35 1.548 1.54108652333508 1.1976134175764 1.1935 0.8831 3221411 PK04_130296 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(Cc3cccc(c3)N4C(=O)COc5ccccc45)c6ccccc62)[Si](C)(C)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A01 compound treatment -0.696 -0.708 -0.61 -0.743 -0.874 -0.48 -0.421 -0.427913476664919 -0.419197957107928 -0.8703 -0.9884 3213058 Ald1-H_000001 NNC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A02 compound treatment 0.1 0.0881 0.08 0.367 0.236 0.13 -0.048 -0.0549134766649187 -0.0537950274785422 0.0878 0.5487 3213059 Ald1-H_000002 NNC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A03 compound treatment -0.781 -0.793 -0.68 0.286 0.155 0.09 0.048 0.0410865233350813 0.0402496943563668 -0.3187 -0.4655 3213060 Ald1-H_000003 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A04 compound treatment -0.62 -0.632 -0.54 0.111 -0.0198 -0.01 -0.696 -0.702913476664919 -0.688596899864178 -0.7158 -0.8178 3213062 Ald1-H_000004 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A05 compound treatment -0.382 -0.394 -0.34 -1.256 -1.39 -0.77 0.385 0.378086523335081 0.370385853297662 -0.4231 -0.4622 3213064 Ald1-H_000005 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A06 compound treatment -0.778 -0.79 -0.68 0.364 0.233 0.13 -0.321 -0.327913476664919 -0.321234705196565 -0.501 -0.6602 3213066 Ald1-H_000006 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A07 compound treatment 0.556 0.544 0.47 0.31 0.179 0.1 -0.393 -0.399913476664919 -0.391768246572747 0.0996 0.1616 3213068 Ald1-H_000007 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A08 compound treatment 0.276 0.264 0.23 0.0 -0.131 -0.07 0.067 0.0600865233350813 0.0588627122195259 0.1226 0.5019 3213070 Ald1-H_000008 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A09 compound treatment 0.556 0.544 0.47 0.763 0.632 0.35 0.938 0.931086523335081 0.912122636367503 0.9969 0.9215 3213072 Ald1-H_000009 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A10 compound treatment -0.774 -0.786 -0.67 0.143 0.0122 0.01 -0.5 -0.506913476664919 -0.496588926117906 -0.6708 -0.8028 3213074 Ald1-H_000010 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A11 compound treatment -0.738 -0.75 -0.64 0.261 0.13 0.07 -0.931 -0.937913476664919 -0.918810541855883 -0.8591 -0.7652 3213076 Ald1-H_000011 ONC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A12 compound treatment 0.171 0.159 0.14 -0.138 -0.269 -0.15 0.083 0.0760865233350813 0.0745368325253441 0.0358 0.1668 3213078 Ald1-H_000012 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A13 mock treatment 0.346 0.334 0.29 -0.815 -0.946 -0.52 -0.35 -0.356913476664919 -0.34964404825086 -0.3387 -0.4903 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A14 mock treatment -0.615 -0.627 -0.54 -0.464 -0.595 -0.33 0.048 0.0410865233350813 0.0402496943563668 -0.476 -0.7555 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A15 compound treatment -0.943 -0.955 -0.82 -0.314 -0.445 -0.25 -0.778 -0.784913476664919 -0.768926766431496 -1.0573 -0.9208 3213080 Ald1-H_000013 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A16 compound treatment -1.941 -1.95 -1.67 0.294 0.163 0.09 -1.038 -1.04491347666492 -1.02363122140104 -1.503 -0.7666 3213082 Ald1-H_000014 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A17 compound treatment 0.357 0.345 0.3 0.308 0.177 0.1 0.407 0.400086523335081 0.391937768718162 0.4532 0.9059 3213084 Ald1-H_000015 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A18 compound treatment -0.714 -0.726 -0.62 -0.152 -0.283 -0.16 0.536 0.529086523335081 0.518310363683821 -0.1493 -0.1813 3213086 Ald1-H_000016 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A19 compound treatment 0.306 0.294 0.25 -0.442 -0.573 -0.32 -0.613 -0.619913476664919 -0.607287400777746 -0.3882 -0.5321 3213088 Ald1-H_000017 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A20 compound treatment -0.471 -0.483 -0.41 -0.684 -0.815 -0.45 -0.879 -0.885913476664919 -0.867869650861974 -0.9994 -0.9417 3213090 Ald1-H_000018 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Br)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A21 compound treatment 0.681 0.669 0.57 -0.714 -0.845 -0.47 0.613 0.606086523335081 0.593742067655571 0.4036 0.4259 3213092 Ald1-H_000019 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A22 compound treatment 0.469 0.457 0.39 -0.618 -0.749 -0.41 -0.75 -0.756913476664919 -0.741497055896315 -0.4413 -0.4721 3213094 Ald1-H_000020 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A23 compound treatment -0.365 -0.377 -0.32 0.038 -0.0928 -0.05 -0.655 -0.661913476664919 -0.648431966580519 -0.59 -0.8128 3213096 Ald1-H_000021 ONC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 A24 compound treatment 0.195 0.183 0.16 0.743 0.612 0.34 0.435 0.428086523335081 0.419367479253344 0.5279 0.9407 3213098 Ald1-H_000022 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B01 compound treatment 0.154 0.142 0.12 -1.25 -1.38 -0.76 -0.652 -0.658913476664919 -0.645493069023178 -0.7431 -0.738 3213100 Ald1-H_000023 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B02 compound treatment -1.0 -1.01 -0.87 0.231 0.1 0.06 0.48 0.473086523335081 0.463450942613458 -0.2 -0.2034 3213102 Ald1-H_000024 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B03 compound treatment -0.406 -0.418 -0.36 -0.562 -0.693 -0.38 -1.077 -1.08391347666492 -1.06183688964647 -1.0404 -0.8787 3213104 Ald1-H_000025 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B04 compound treatment -0.667 -0.679 -0.58 -1.125 -1.26 -0.69 -0.375 -0.381913476664919 -0.374134861228701 -0.9518 -0.9722 3213106 Ald1-H_000026 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B05 compound treatment -1.692 -1.7 -1.46 0.0 -0.131 -0.07 -0.12 -0.126913476664919 -0.124328568854724 -0.9547 -0.6521 3213108 Ald1-H_000027 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B06 compound treatment -1.731 -1.74 -1.49 -0.519 -0.65 -0.36 -1.8 -1.80691347666492 -1.77011120096563 -2.0897 -0.8924 3213110 Ald1-H_000028 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B07 compound treatment -0.24 -0.252 -0.22 0.16 0.0292 0.02 -0.107 -0.113913476664919 -0.111593346106247 -0.1795 -0.7382 3213112 Ald1-H_000029 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B08 compound treatment -0.621 -0.633 -0.54 0.286 0.155 0.09 -0.966 -0.972913476664919 -0.95309768002486 -0.8132 -0.7397 3213114 Ald1-H_000030 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B09 compound treatment -0.75 -0.762 -0.65 0.182 0.0512 0.03 0.31 0.303086523335081 0.296913414364139 -0.1884 -0.2629 3213116 Ald1-H_000031 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B10 compound treatment -0.034 -0.0459 -0.04 0.222 0.0912 0.05 0.464 0.457086523335081 0.447776822307639 0.265 0.5858 3213118 Ald1-H_000032 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B11 compound treatment -0.651 -0.663 -0.57 -0.342 -0.473 -0.26 -0.64 -0.646913476664919 -0.633737478793815 -0.844 -0.9489 3213120 Ald1-H_000033 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c[nH]c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B12 compound treatment -0.644 -0.656 -0.56 -0.817 -0.948 -0.52 -0.605 -0.611913476664919 -0.599450340624837 -0.9723 -0.9985 3213122 Ald1-H_000034 ONC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B13 mock treatment -0.821 -0.833 -0.71 -0.759 -0.89 -0.49 0.304 0.297086523335081 0.291035619249458 -0.5271 -0.5772 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B14 mock treatment 0.0 -0.0119 -0.01 0.667 0.536 0.3 -0.682 -0.688913476664919 -0.674882044596587 -0.2244 -0.3045 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B15 compound treatment -0.667 -0.679 -0.58 -0.5 -0.631 -0.35 0.321 0.314086523335081 0.307689372074389 -0.3588 -0.4824 3213124 Ald1-H_000035 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(I)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B16 compound treatment -2.029 -2.04 -1.75 -0.333 -0.464 -0.26 -0.941 -0.947913476664919 -0.928606867047019 -1.6917 -0.8487 3213126 Ald1-H_000036 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B17 compound treatment -1.538 -1.55 -1.33 -0.778 -0.909 -0.5 -0.929 -0.935913476664919 -0.916851276817656 -1.5845 -0.9387 3213128 Ald1-H_000037 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B18 compound treatment -1.5 -1.51 -1.29 0.467 0.336 0.19 -0.963 -0.969913476664919 -0.950158782467519 -1.1877 -0.7354 3213130 Ald1-H_000038 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B19 compound treatment -0.185 -0.197 -0.17 -0.033 -0.164 -0.09 -0.037 -0.0439134766649187 -0.0430190697682922 -0.1743 -0.8896 3213132 Ald1-H_000039 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B20 compound treatment -0.444 -0.456 -0.39 -0.233 -0.364 -0.2 -0.844 -0.850913476664919 -0.833582512692996 -0.8224 -0.8731 3213134 Ald1-H_000040 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B21 compound treatment -0.654 -0.666 -0.57 -0.241 -0.372 -0.21 -0.522 -0.528913476664919 -0.518140841538406 -0.7465 -0.9369 3213136 Ald1-H_000041 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B22 compound treatment -1.121 -1.13 -0.97 -0.2 -0.331 -0.18 -0.241 -0.247913476664919 -0.242864103667474 -0.805 -0.7929 3213138 Ald1-H_000042 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B23 compound treatment -0.88 -0.892 -0.76 -0.218 -0.349 -0.19 -1.148 -1.15491347666492 -1.13139079850354 -1.2048 -0.8743 3213140 Ald1-H_000043 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 B24 compound treatment -0.105 -0.117 -0.1 6.369 6.24 1.0 -0.667 -0.673913476664919 -0.660187556809883 0.1369 0.114 3213142 Ald1-H_000044 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C01 compound treatment -1.296 -1.31 -1.12 -1.382 -1.51 -0.84 -1.677 -1.68391347666492 -1.64961640111466 -2.0808 -0.9628 3213144 Ald1-H_000045 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C02 compound treatment -1.516 -1.53 -1.31 -0.024 -0.155 -0.09 -0.862 -0.868913476664919 -0.851215898037042 -1.2951 -0.8293 3213146 Ald1-H_000046 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C03 compound treatment -0.167 -0.179 -0.15 0.686 0.555 0.31 0.393 0.386086523335081 0.378222913450571 0.3072 0.6018 3213148 Ald1-H_000047 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C04 compound treatment -2.0 -2.01 -1.72 -0.152 -0.283 -0.16 -0.179 -0.185913476664919 -0.182126887482429 -1.1886 -0.6843 3213150 Ald1-H_000048 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C05 compound treatment -0.263 -0.275 -0.24 -0.279 -0.41 -0.23 -1.296 -1.30291347666492 -1.27637641133236 -1.0034 -0.7616 3213152 Ald1-H_000049 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C06 compound treatment -0.065 -0.0769 -0.07 -0.27 -0.401 -0.22 -0.3 -0.306913476664919 -0.300662422295178 -0.3394 -0.8951 3213154 Ald1-H_000050 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C07 compound treatment -0.32 -0.332 -0.28 -0.396 -0.527 -0.29 -0.167 -0.173913476664919 -0.170371297253065 -0.4303 -0.9761 3213156 Ald1-H_000051 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C08 compound treatment -0.118 -0.13 -0.11 -1.0 -1.13 -0.62 -1.217 -1.22391347666492 -1.19898544232238 -1.1172 -0.8235 3213158 Ald1-H_000052 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C09 compound treatment 0.513 0.501 0.43 0.244 0.113 0.06 1.0 0.993086523335081 0.972859852552548 0.8452 0.7937 3213160 Ald1-H_000053 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C10 compound treatment -0.323 -0.335 -0.29 -1.629 -1.76 -0.97 -0.676 -0.682913476664919 -0.669004249481906 -1.1131 -0.9164 3213162 Ald1-H_000054 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C11 mock treatment -0.148 -0.16 -0.14 0.163 0.0322 0.02 0.148 0.141086523335081 0.13821294626773 0.0111 0.0571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C12 mock treatment 0.633 0.621 0.53 0.487 0.356 0.2 -0.125 -0.131913476664919 -0.129226731450292 0.3457 0.595 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C13 compound treatment -0.812 -0.824 -0.7 -2.273 -2.4 -1.33 -1.654 -1.66091347666492 -1.62708485317504 -2.1131 -0.9538 3213164 Ald1-H_000055 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C14 compound treatment -1.935 -1.95 -1.66 -1.31 -1.44 -0.8 -1.5 -1.50691347666492 -1.47622144523154 -2.2731 -0.9619 3213166 Ald1-H_000056 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C15 mock treatment -0.37 -0.382 -0.33 -0.242 -0.373 -0.21 0.313 0.306086523335081 0.29985231192148 -0.1344 -0.2748 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C16 mock treatment -0.517 -0.529 -0.45 0.067 -0.0638 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 -0.2854 -0.629 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C17 compound treatment -1.061 -1.07 -0.92 -0.405 -0.536 -0.3 -1.222 -1.22891347666492 -1.20388360491795 -1.3957 -0.9049 3213168 Ald1-H_000057 ONC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C18 compound treatment -0.486 -0.498 -0.43 -0.857 -0.988 -0.55 -1.222 -1.22891347666492 -1.20388360491795 -1.256 -0.9044 3213170 Ald1-H_000058 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C19 compound treatment 0.5 0.488 0.42 0.0 -0.131 -0.07 -0.107 -0.113913476664919 -0.111593346106247 0.1348 0.3078 3213172 Ald1-H_000059 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C20 compound treatment -0.808 -0.82 -0.7 -0.167 -0.298 -0.16 0.257 0.250086523335081 0.244992890851117 -0.3583 -0.4711 3213174 Ald1-H_000060 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C21 compound treatment -0.2 -0.212 -0.18 0.778 0.647 0.36 -0.368 -0.374913476664919 -0.367277433594906 -0.1101 -0.2026 3213176 Ald1-H_000061 ONC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C22 compound treatment -0.727 -0.739 -0.63 0.778 0.647 0.36 -0.531 -0.537913476664919 -0.526957534210428 -0.4625 -0.5156 3213178 Ald1-H_000062 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccncc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C23 compound treatment -1.677 -1.69 -1.44 0.212 0.0812 0.04 -2.179 -2.18591347666492 -2.1413919257097 -2.0442 -0.7913 3213180 Ald1-H_000063 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 C24 compound treatment -0.733 -0.745 -0.64 0.152 0.0212 0.01 -0.061 -0.0679134766649187 -0.0665302502270195 -0.3994 -0.6235 3213182 Ald1-H_000064 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D01 compound treatment -0.972 -0.984 -0.84 -0.73 -0.861 -0.48 0.613 0.606086523335081 0.593742067655571 -0.4176 -0.3681 3213184 Ald1-H_000065 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D02 compound treatment -1.154 -1.17 -1.0 -0.31 -0.441 -0.24 -0.097 -0.103913476664919 -0.10179702091511 -0.775 -0.7515 3213186 Ald1-H_000066 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D03 compound treatment 0.138 0.126 0.11 -1.312 -1.44 -0.8 -1.0 -1.00691347666492 -0.986405185674724 -0.9676 -0.7601 3213188 Ald1-H_000067 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D04 compound treatment 0.296 0.284 0.24 -0.875 -1.01 -0.56 -0.071 -0.0779134766649187 -0.0763265754181558 -0.2247 -0.3675 3213190 Ald1-H_000068 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D05 compound treatment 0.258 0.246 0.21 -1.025 -1.16 -0.64 -0.281 -0.287913476664919 -0.282049404432019 -0.4101 -0.5624 3213192 Ald1-H_000069 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D06 compound treatment -1.538 -1.55 -1.33 1.727 1.6 0.66 0.649 0.642086523335081 0.629008838343662 -0.0233 -0.0145 3213194 Ald1-H_000070 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D07 compound treatment -0.545 -0.557 -0.48 0.069 -0.0618 -0.03 0.536 0.529086523335081 0.518310363683821 0.0046 0.0065 3213196 Ald1-H_000071 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D08 compound treatment -1.394 -1.41 -1.2 0.019 -0.112 -0.06 0.375 0.368086523335081 0.360589528106526 -0.5215 -0.4151 3213198 Ald1-H_000072 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D09 compound treatment -0.84 -0.852 -0.73 -0.385 -0.516 -0.29 -1.679 -1.68591347666492 -1.65157566615288 -1.5387 -0.842 3213200 Ald1-H_000073 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D10 compound treatment 0.158 0.146 0.12 -0.08 -0.211 -0.12 -1.529 -1.53591347666492 -1.50463078828584 -0.8638 -0.5704 3213202 Ald1-H_000074 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D11 mock treatment -0.289 -0.301 -0.26 -0.03 -0.161 -0.09 0.128 0.121086523335081 0.118620295885458 -0.1314 -0.4424 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D12 mock treatment 0.356 0.344 0.29 -0.156 -0.287 -0.16 0.452 0.445086523335081 0.436021232078276 0.3301 0.6009 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D13 compound treatment -1.437 -1.45 -1.24 -0.156 -0.287 -0.16 -1.208 -1.21491347666492 -1.19016874965036 -1.4939 -0.8659 3213204 Ald1-H_000075 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D14 compound treatment -0.036 -0.0479 -0.04 -0.368 -0.499 -0.28 0.6 0.593086523335081 0.581006844907094 0.1527 0.2369 3213206 Ald1-H_000076 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D15 mock treatment 0.067 0.0551 0.05 0.323 0.192 0.11 -0.059 -0.0659134766649187 -0.0645709851887922 0.0513 0.3856 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D16 mock treatment -0.037 -0.0489 -0.04 -0.029 -0.16 -0.09 0.167 0.160086523335081 0.15682596413089 0.0154 0.0835 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D17 compound treatment -0.143 -0.155 -0.13 -0.2 -0.331 -0.18 0.0 -0.00691347666491874 -0.00677266656108768 -0.1859 -0.8232 3213208 Ald1-H_000077 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D18 compound treatment -2.103 -2.11 -1.81 -2.447 -2.58 -1.42 -0.178 -0.184913476664919 -0.181147254963315 -1.9711 -0.8536 3213210 Ald1-H_000078 ONC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D19 compound treatment 0.545 0.533 0.46 0.448 0.317 0.18 0.731 0.724086523335081 0.70933870491098 0.7739 0.8986 3213212 Ald1-H_000079 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D20 compound treatment -1.043 -1.05 -0.9 -1.031 -1.16 -0.64 -1.724 -1.73091347666492 -1.695659129513 -1.8705 -0.9236 3213214 Ald1-H_000080 ONC(=O)CCCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D21 compound treatment -0.714 -0.726 -0.62 -1.297 -1.43 -0.79 -0.647 -0.653913476664919 -0.64059490642761 -1.1838 -0.994 3213216 Ald1-H_000081 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D22 compound treatment -0.419 -0.431 -0.37 -0.375 -0.506 -0.28 -0.432 -0.438913476664919 -0.429973914818178 -0.6223 -0.9855 3213218 Ald1-H_000082 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D23 compound treatment -0.619 -0.631 -0.54 -0.171 -0.302 -0.17 -0.286 -0.292913476664919 -0.286947567027588 -0.5734 -0.9053 3213220 Ald1-H_000083 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 D24 compound treatment -1.837 -1.85 -1.58 -1.641 -1.77 -0.98 0.357 0.350086523335081 0.34295614276248 -1.2801 -0.6769 3213222 Ald1-H_000084 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E01 mock treatment -1.04 -1.05 -0.9 -0.455 -0.586 -0.32 -0.222 -0.228913476664919 -0.224251085804315 -0.8357 -0.8511 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E02 mock treatment -0.5 -0.512 -0.44 0.148 0.0172 0.01 0.238 0.231086523335081 0.226379872987958 -0.1165 -0.2364 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E03 compound treatment -0.774 -0.786 -0.67 -0.342 -0.473 -0.26 -0.783 -0.789913476664919 -0.773824929027065 -0.9856 -0.9319 3213224 Ald1-H_000085 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E04 compound treatment -0.515 -0.527 -0.45 -0.615 -0.746 -0.41 -0.72 -0.726913476664919 -0.712108080322906 -0.9092 -0.9692 3213226 Ald1-H_000086 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)s2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E05 compound treatment -0.931 -0.943 -0.81 -0.114 -0.245 -0.14 0.273 0.266086523335081 0.260667011156935 -0.3931 -0.4581 3213228 Ald1-H_000087 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E06 compound treatment -0.742 -0.754 -0.64 -0.364 -0.495 -0.27 -0.179 -0.185913476664919 -0.182126887482429 -0.6352 -0.8779 3213230 Ald1-H_000088 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E07 compound treatment -0.759 -0.771 -0.66 -0.667 -0.798 -0.44 -0.96 -0.966913476664919 -0.947219884910178 -1.182 -0.9568 3213232 Ald1-H_000089 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E08 compound treatment -0.395 -0.407 -0.35 -0.306 -0.437 -0.24 -1.32 -1.32691347666492 -1.29988759179109 -1.0907 -0.7978 3213234 Ald1-H_000090 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E09 mock treatment -0.034 -0.0459 -0.04 0.057 -0.0738 -0.04 0.222 0.215086523335081 0.21070575268214 0.0755 0.3459 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E10 mock treatment 0.185 0.173 0.15 0.094 -0.0368 -0.02 -0.5 -0.506913476664919 -0.496588926117906 -0.213 -0.4107 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E11 compound treatment -1.238 -1.25 -1.07 -1.021 -1.15 -0.64 -0.815 -0.821913476664919 -0.805173169638701 -1.4494 -0.9781 3213236 Ald1-H_000091 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E12 compound treatment 0.16 0.148 0.13 -1.071 -1.2 -0.66 -1.75 -1.75691347666492 -1.72112957500995 -1.304 -0.7052 3213238 Ald1-H_000092 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E13 compound treatment 0.034 0.0221 0.02 -0.733 -0.864 -0.48 -0.15 -0.156913476664919 -0.153717544428133 -0.3534 -0.7042 3213240 Ald1-H_000093 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E14 compound treatment 0.111 0.0991 0.08 0.0 -0.131 -0.07 -0.238 -0.244913476664919 -0.239925206110133 -0.1313 -0.4964 3213242 Ald1-H_000094 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E15 compound treatment -0.273 -0.285 -0.24 0.273 0.142 0.08 -1.0 -1.00691347666492 -0.986405185674724 -0.6648 -0.6523 3213244 Ald1-H_000095 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E16 compound treatment -0.286 -0.298 -0.25 -0.5 -0.631 -0.35 -0.409 -0.415913476664919 -0.407442366878565 -0.5836 -0.983 3213246 Ald1-H_000096 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E17 mock treatment 0.038 0.0261 0.02 0.5 0.369 0.2 -0.273 -0.279913476664919 -0.27421234427911 -0.0276 -0.0806 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E18 mock treatment -2.2 -2.21 -1.89 0.048 -0.0828 -0.05 -0.226 -0.232913476664919 -0.228169615880769 -1.2501 -0.656 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E19 compound treatment -0.556 -0.568 -0.49 -0.523 -0.654 -0.36 -0.966 -0.972913476664919 -0.95309768002486 -1.0392 -0.9205 3213248 Ald1-H_000097 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E20 compound treatment -0.516 -0.528 -0.45 -0.919 -1.05 -0.58 -1.571 -1.57791347666492 -1.54577535408861 -1.488 -0.8693 3213250 Ald1-H_000098 OC(=O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E21 compound treatment -0.828 -0.84 -0.72 -0.118 -0.249 -0.14 -0.321 -0.327913476664919 -0.321234705196565 -0.6795 -0.8508 3213252 Ald1-H_000099 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E22 compound treatment -1.069 -1.08 -0.92 0.455 0.324 0.18 -1.091 -1.09791347666492 -1.07555174491406 -1.0511 -0.7354 3213254 Ald1-H_000100 OC(=O)c1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E23 compound treatment -1.404 -1.42 -1.21 -1.306 -1.44 -0.79 -1.167 -1.17391347666492 -1.1500038163667 -1.8214 -0.9851 3213256 Ald1-H_000101 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 E24 compound treatment -0.342 -0.354 -0.3 0.276 0.145 0.08 -1.667 -1.67391347666492 -1.63982007592352 -1.0751 -0.644 3213258 Ald1-H_000102 OC(=O)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F01 mock treatment -1.348 -1.36 -1.16 -0.207 -0.338 -0.19 -0.182 -0.188913476664919 -0.185065785039769 -0.886 -0.7432 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F02 mock treatment -0.321 -0.333 -0.28 -0.056 -0.187 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.2278 -0.7523 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F03 compound treatment -0.828 -0.84 -0.72 -1.568 -1.7 -0.94 -0.615 -0.621913476664919 -0.609246665815974 -1.3084 -0.9839 3213260 Ald1-H_000103 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F04 compound treatment -2.6 -2.61 -2.23 -1.472 -1.6 -0.89 -1.73 -1.73691347666492 -1.70153692462768 -2.7832 -0.9454 3213262 Ald1-H_000104 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F05 compound treatment -1.269 -1.28 -1.1 -0.844 -0.975 -0.54 -1.538 -1.54491347666492 -1.51344748095786 -1.8172 -0.9346 3213264 Ald1-H_000105 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F06 compound treatment -0.586 -0.598 -0.51 -0.194 -0.325 -0.18 -1.296 -1.30291347666492 -1.27637641133236 -1.1357 -0.819 3213266 Ald1-H_000106 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F07 compound treatment -0.138 -0.15 -0.13 -0.784 -0.915 -0.51 -0.594 -0.600913476664919 -0.588674382914587 -0.7057 -0.8973 3213268 Ald1-H_000107 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F08 compound treatment 0.097 0.0851 0.07 0.481 0.35 0.19 -0.038 -0.0449134766649187 -0.0439987022874059 0.1284 0.6072 3213270 Ald1-H_000108 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F09 mock treatment 0.172 0.16 0.14 -0.043 -0.174 -0.1 0.143 0.136086523335081 0.133314783672162 0.1006 0.4702 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F10 mock treatment 0.12 0.108 0.09 -0.517 -0.648 -0.36 0.217 0.210086523335081 0.205807590086571 -0.0345 -0.0815 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F11 compound treatment -0.413 -0.425 -0.36 0.1 -0.0308 -0.02 -0.233 -0.239913476664919 -0.235027043514565 -0.3553 -0.8204 3213272 Ald1-H_000109 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F12 compound treatment -0.425 -0.437 -0.37 -0.6 -0.731 -0.4 -0.458 -0.464913476664919 -0.455444360315133 -0.7118 -0.9966 3213274 Ald1-H_000110 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F13 compound treatment -1.034 -1.05 -0.89 -0.857 -0.988 -0.55 -1.192 -1.19891347666492 -1.17449462934454 -1.5096 -0.9591 3213276 Ald1-H_000111 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc[nH]2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F14 compound treatment -0.735 -0.747 -0.64 -0.467 -0.598 -0.33 -0.84 -0.846913476664919 -0.829663982616542 -1.0385 -0.9459 3213278 Ald1-H_000112 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F15 compound treatment -0.679 -0.691 -0.59 -0.861 -0.992 -0.55 -0.52 -0.526913476664919 -0.516181576500178 -0.9555 -0.9985 3213280 Ald1-H_000113 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F16 compound treatment -1.594 -1.61 -1.37 -1.469 -1.6 -0.88 -2.103 -2.10991347666492 -2.06693985425706 -2.4966 -0.9477 3213282 Ald1-H_000114 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F17 mock treatment -0.28 -0.292 -0.25 -0.552 -0.683 -0.38 0.286 0.279086523335081 0.273402233905412 -0.2041 -0.3861 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F18 mock treatment 0.185 0.173 0.15 0.323 0.192 0.11 0.321 0.314086523335081 0.307689372074389 0.3244 0.9073 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F19 compound treatment -1.556 -1.57 -1.34 -2.062 -2.19 -1.21 -0.889 -0.895913476664919 -0.87766597605311 -1.9804 -0.9858 3213284 Ald1-H_000115 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F20 compound treatment -0.762 -0.774 -0.66 -0.057 -0.188 -0.1 -1.0 -1.00691347666492 -0.986405185674724 -1.0115 -0.8483 3213286 Ald1-H_000116 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F21 compound treatment 0.467 0.455 0.39 0.31 0.179 0.1 -0.75 -0.756913476664919 -0.741497055896315 -0.1462 -0.1734 3213288 Ald1-H_000117 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F22 compound treatment -0.594 -0.606 -0.52 -0.244 -0.375 -0.21 -0.111 -0.117913476664919 -0.115511876182701 -0.4854 -0.8519 3213290 Ald1-H_000118 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F23 compound treatment 0.0 -0.0119 -0.01 0.385 0.254 0.14 0.154 0.147086523335081 0.144090741382412 0.1584 0.7863 3213292 Ald1-H_000119 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2nccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 F24 compound treatment -1.0 -1.01 -0.87 -0.511 -0.642 -0.35 -0.607 -0.613913476664919 -0.601409605663065 -1.0515 -0.9458 3213294 Ald1-H_000120 ONC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G01 compound treatment 0.417 0.405 0.35 -1.727 -1.86 -1.03 -1.37 -1.37691347666492 -1.34886921774677 -1.1715 -0.6771 3213296 Ald1-H_000121 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G02 compound treatment -0.633 -0.645 -0.55 0.722 0.591 0.33 -0.462 -0.468913476664919 -0.459362890391588 -0.3949 -0.5009 3213298 Ald1-H_000122 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G03 mock treatment -0.32 -0.332 -0.28 -0.207 -0.338 -0.19 0.16 0.153086523335081 0.149968536497094 -0.185 -0.4983 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G04 mock treatment -0.172 -0.184 -0.16 -0.394 -0.525 -0.29 0.241 0.234086523335081 0.229318770545299 -0.1258 -0.3132 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G05 compound treatment -0.765 -0.777 -0.66 -0.417 -0.548 -0.3 -0.733 -0.739913476664919 -0.724843303071383 -0.9768 -0.9495 3213300 Ald1-H_000123 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G06 compound treatment -0.3 -0.312 -0.27 -0.263 -0.394 -0.22 -1.04 -1.04691347666492 -1.02559048643927 -0.8717 -0.8058 3213302 Ald1-H_000124 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G07 compound treatment 0.341 0.329 0.28 0.324 0.193 0.11 -0.824 -0.830913476664919 -0.813989862310724 -0.2458 -0.2833 3213304 Ald1-H_000125 ONC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G08 compound treatment -0.96 -0.972 -0.83 -0.613 -0.744 -0.41 -0.286 -0.292913476664919 -0.286947567027588 -0.8828 -0.9096 3213306 Ald1-H_000126 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G09 compound treatment -0.676 -0.688 -0.59 -0.879 -1.01 -0.56 -0.388 -0.394913476664919 -0.386870083977178 -0.8851 -0.9853 3213308 Ald1-H_000127 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G10 compound treatment 0.0 -0.0119 -0.01 0.241 0.11 0.06 -0.542 -0.548913476664919 -0.537733491920678 -0.2812 -0.5195 3213310 Ald1-H_000128 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G11 compound treatment -0.174 -0.186 -0.16 -0.595 -0.726 -0.4 -1.781 -1.78791347666492 -1.75149818310247 -1.3346 -0.7398 3213312 Ald1-H_000129 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G12 compound treatment 0.308 0.296 0.25 -0.375 -0.506 -0.28 -0.459 -0.465913476664919 -0.456423992834247 -0.2787 -0.4707 3213313 Ald1-H_000130 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G13 compound treatment 1.5 1.49 1.03 -2.028 -2.16 -1.19 -2.148 -2.15491347666492 -2.11102331761718 -1.3141 -0.499 3213314 Ald1-H_000131 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G14 compound treatment -1.581 -1.59 -1.36 -0.314 -0.445 -0.25 -1.31 -1.31691347666492 -1.29009126659995 -1.6731 -0.8843 3213316 Ald1-H_000132 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(C#N)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G15 compound treatment -0.593 -0.605 -0.52 -0.297 -0.428 -0.24 -0.724 -0.730913476664919 -0.71602661039936 -0.8485 -0.928 3213318 Ald1-H_000133 ONC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G16 compound treatment -0.559 -0.571 -0.49 -1.812 -1.94 -1.07 -0.52 -0.526913476664919 -0.516181576500178 -1.1997 -0.9319 3213320 Ald1-H_000134 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G17 compound treatment -0.919 -0.931 -0.8 0.809 0.678 0.37 -0.935 -0.941913476664919 -0.922729071932337 -0.7759 -0.6086 3213322 Ald1-H_000135 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G18 compound treatment -1.407 -1.42 -1.21 0.282 0.151 0.08 -0.64 -0.646913476664919 -0.633737478793815 -1.0181 -0.7424 3213324 Ald1-H_000136 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G19 mock treatment 0.057 0.0451 0.04 -0.395 -0.526 -0.29 0.034 0.0270865233350813 0.0265348390887759 -0.1302 -0.4422 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G20 mock treatment 0.346 0.334 0.29 0.733 0.602 0.33 0.333 0.326086523335081 0.319444962303753 0.5415 0.998 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G21 compound treatment 0.105 0.0931 0.08 0.0 -0.131 -0.07 -0.042 -0.0489134766649187 -0.0479172323638604 -0.0234 -0.199 3213326 Ald1-H_000137 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G22 compound treatment -0.538 -0.55 -0.47 1.0 0.869 0.48 0.042 0.0350865233350813 0.034371899241685 0.0257 0.0382 3213328 Ald1-H_000138 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G23 compound treatment -0.242 -0.254 -0.22 -0.745 -0.876 -0.48 -1.222 -1.22891347666492 -1.20388360491795 -1.0998 -0.836 3213330 Ald1-H_000139 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 G24 compound treatment 0.583 0.571 0.49 0.097 -0.0338 -0.02 0.086 0.0790865233350813 0.077475730082685 0.3159 0.6384 3213332 Ald1-H_000140 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H01 compound treatment -0.594 -0.606 -0.52 -1.576 -1.71 -0.94 0.152 0.145086523335081 0.142131476344185 -0.7616 -0.7016 3213334 Ald1-H_000141 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H02 compound treatment 0.267 0.255 0.22 -0.231 -0.362 -0.2 -0.433 -0.439913476664919 -0.430953547337292 -0.2383 -0.4558 3213336 Ald1-H_000142 ONC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H03 mock treatment -0.364 -0.376 -0.32 0.273 0.142 0.08 0.613 0.606086523335081 0.593742067655571 0.2026 0.2981 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H04 mock treatment 0.107 0.0951 0.08 0.167 0.0362 0.02 0.0 -0.00691347666491874 -0.00677266656108768 0.0546 0.6497 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H05 compound treatment 0.143 0.131 0.11 0.175 0.0442 0.02 0.647 0.640086523335081 0.627049573305435 0.4409 0.6916 3213338 Ald1-H_000143 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H06 compound treatment 0.0 -0.0119 -0.01 -0.667 -0.798 -0.44 -0.576 -0.582913476664919 -0.571040997570542 -0.5901 -0.8179 3213340 Ald1-H_000144 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H07 compound treatment 0.818 0.806 0.69 1.167 1.04 0.53 0.75 0.743086523335081 0.727951722774139 1.1244 0.9914 3213342 Ald1-H_000145 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H08 compound treatment -0.231 -0.243 -0.21 -0.68 -0.811 -0.45 -1.261 -1.26791347666492 -1.24208927316338 -1.0957 -0.8197 3213344 Ald1-H_000146 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H09 compound treatment -1.042 -1.05 -0.9 -1.0 -1.13 -0.62 -1.231 -1.23791347666492 -1.21270029758997 -1.5812 -0.9671 3213346 Ald1-H_000147 Oc1cc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H10 compound treatment -0.864 -0.876 -0.75 -0.783 -0.914 -0.51 -0.84 -0.846913476664919 -0.829663982616542 -1.203 -0.9808 3213348 Ald1-H_000148 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H11 compound treatment -1.712 -1.72 -1.47 -1.939 -2.07 -1.14 -3.737 -3.74391347666492 -3.66765939048875 -3.629 -0.8819 3213350 Ald1-H_000149 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H12 compound treatment -0.892 -0.904 -0.77 -0.963 -1.09 -0.6 -0.534 -0.540913476664919 -0.529896431767769 -1.1012 -0.9875 3213352 Ald1-H_000150 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H13 compound treatment 0.613 0.601 0.51 -0.833 -0.964 -0.53 -1.576 -1.58291347666492 -1.55067351668418 -0.906 -0.5273 3213354 Ald1-H_000151 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H14 compound treatment -0.967 -0.979 -0.84 -0.486 -0.617 -0.34 -0.091 -0.0979134766649187 -0.0959192258004286 -0.7354 -0.8092 3213356 Ald1-H_000152 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H15 compound treatment 0.057 0.0451 0.04 0.056 -0.0748 -0.04 0.083 0.0760865233350813 0.0745368325253441 0.0414 0.4429 3213358 Ald1-H_000153 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H16 compound treatment -0.735 -0.747 -0.64 -0.408 -0.539 -0.3 -0.818 -0.824913476664919 -0.808112067196042 -1.0072 -0.9394 3213360 Ald1-H_000154 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H17 compound treatment 0.063 0.0511 0.04 0.028 -0.103 -0.06 0.088 0.0810865233350813 0.0794349951209123 0.0383 0.3579 3213362 Ald1-H_000155 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H18 compound treatment -1.483 -1.49 -1.28 -2.368 -2.5 -1.38 -0.732 -0.738913476664919 -0.723863670552269 -1.9532 -0.9688 3213364 Ald1-H_000156 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)NO)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H19 mock treatment 0.19 0.178 0.15 0.81 0.679 0.38 0.652 0.645086523335081 0.631947735901003 0.6695 0.8919 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H20 mock treatment 0.36 0.348 0.3 -0.76 -0.891 -0.49 0.6 0.593086523335081 0.581006844907094 0.2231 0.2728 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H21 compound treatment 0.483 0.471 0.4 -1.472 -1.6 -0.89 -0.057 -0.0639134766649187 -0.0626117201505649 -0.315 -0.323 3213366 Ald1-H_000157 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H22 compound treatment 0.378 0.366 0.31 1.128 0.997 0.52 -0.121 -0.127913476664919 -0.125308201373838 0.4082 0.6593 3213368 Ald1-H_000158 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H23 compound treatment -0.9 -0.912 -0.78 -0.667 -0.798 -0.44 0.149 0.142086523335081 0.139192578786844 -0.6244 -0.6888 3213370 Ald1-H_000159 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 H24 compound treatment -1.262 -1.27 -1.09 0.556 0.425 0.23 -1.493 -1.49991347666492 -1.46936401759775 -1.3416 -0.7275 3213372 Ald1-H_000160 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I01 compound treatment -1.107 -1.12 -0.96 -0.176 -0.307 -0.17 0.15 0.143086523335081 0.140172211305958 -0.5693 -0.5799 3213374 Ald1-H_000161 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I02 compound treatment -0.552 -0.564 -0.48 -0.625 -0.756 -0.42 -0.136 -0.142913476664919 -0.140002689160542 -0.6004 -0.9192 3213376 Ald1-H_000162 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I03 compound treatment -0.882 -0.894 -0.76 -1.146 -1.28 -0.71 -1.167 -1.17391347666492 -1.1500038163667 -1.5126 -0.9755 3213378 Ald1-H_000163 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I04 compound treatment -0.634 -0.646 -0.55 -0.29 -0.421 -0.23 -0.88 -0.886913476664919 -0.868849283381087 -0.9548 -0.9046 3213380 Ald1-H_000164 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I05 mock treatment -0.085 -0.0969 -0.08 0.2 0.0692 0.04 0.1 0.0930865233350813 0.0911905853502759 0.0269 0.2086 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I06 mock treatment -0.75 -0.762 -0.65 -0.025 -0.156 -0.09 -0.135 -0.141913476664919 -0.139023056641429 -0.5061 -0.7535 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I07 compound treatment -1.152 -1.16 -1.0 -0.895 -1.03 -0.57 -0.462 -0.468913476664919 -0.459362890391588 -1.1671 -0.9458 3213382 Ald1-H_000165 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I08 compound treatment -0.828 -0.84 -0.72 -0.75 -0.881 -0.49 -1.37 -1.37691347666492 -1.34886921774677 -1.4744 -0.9193 3213384 Ald1-H_000166 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I09 compound treatment -1.03 -1.04 -0.89 -0.864 -0.995 -0.55 -1.185 -1.19191347666492 -1.16763720171075 -1.5059 -0.9603 3213386 Ald1-H_000167 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I10 compound treatment -0.941 -0.953 -0.81 -1.194 -1.32 -0.73 -1.087 -1.09391347666492 -1.07163321483761 -1.5118 -0.9866 3213388 Ald1-H_000168 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I11 compound treatment -1.643 -1.65 -1.42 -1.293 -1.42 -0.79 -1.379 -1.38591347666492 -1.35768591041879 -2.0551 -0.9726 3213390 Ald1-H_000169 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I12 compound treatment -2.121 -2.13 -1.82 -0.486 -0.617 -0.34 -0.75 -0.756913476664919 -0.741497055896315 -1.6779 -0.8398 3213392 Ald1-H_000170 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I13 compound treatment -0.7 -0.712 -0.61 0.074 -0.0568 -0.03 -0.6 -0.606913476664919 -0.594552178029269 -0.7128 -0.8372 3213394 Ald1-H_000171 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I14 compound treatment -0.476 -0.488 -0.42 -0.437 -0.568 -0.31 -0.524 -0.530913476664919 -0.520100106576633 -0.7223 -0.9802 3213396 Ald1-H_000172 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I15 compound treatment 0.344 0.332 0.28 -1.182 -1.31 -0.73 0.208 0.201086523335081 0.196990897414549 -0.1412 -0.1757 3213398 Ald1-H_000173 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I16 compound treatment -0.879 -0.891 -0.76 0.265 0.134 0.07 -0.75 -0.756913476664919 -0.741497055896315 -0.8251 -0.7743 3213400 Ald1-H_000174 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I17 compound treatment -0.852 -0.864 -0.74 -0.7 -0.831 -0.46 -1.087 -1.09391347666492 -1.07163321483761 -1.3103 -0.9494 3213402 Ald1-H_000175 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I18 compound treatment -0.2 -0.212 -0.18 -0.107 -0.238 -0.13 -0.158 -0.164913476664919 -0.161554604581042 -0.2737 -0.9917 3213404 Ald1-H_000176 Oc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I19 compound treatment -0.375 -0.387 -0.33 -0.174 -0.305 -0.17 -0.562 -0.568913476664919 -0.557326142302951 -0.61 -0.911 3213406 Ald1-H_000177 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I20 compound treatment 0.0 -0.0119 -0.01 -0.435 -0.566 -0.31 -0.053 -0.0599134766649187 -0.0586931900741104 -0.2203 -0.692 3213408 Ald1-H_000178 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I21 mock treatment -0.857 -0.869 -0.74 -0.241 -0.372 -0.21 -1.087 -1.09391347666492 -1.07163321483761 -1.1663 -0.8835 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I22 mock treatment -0.174 -0.186 -0.16 -0.031 -0.162 -0.09 0.308 0.301086523335081 0.294954149325912 0.0269 0.0776 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I23 compound treatment -0.824 -0.836 -0.71 -1.288 -1.42 -0.78 -1.364 -1.37091347666492 -1.34299142263209 -1.6407 -0.9586 3213410 Ald1-H_000179 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 I24 compound treatment 0.182 0.17 0.15 -0.341 -0.472 -0.26 -0.289 -0.295913476664919 -0.289886464584929 -0.2339 -0.5621 3213412 Ald1-H_000180 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J01 compound treatment 0.833 0.821 0.7 0.071 -0.0598 -0.03 -0.773 -0.779913476664919 -0.764028603835928 -0.0548 -0.0528 3213414 Ald1-H_000181 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J02 compound treatment -2.04 -2.05 -1.75 -0.545 -0.676 -0.37 -0.577 -0.583913476664919 -0.572020630089656 -1.5589 -0.8279 3213415 Ald1-H_000182 ONC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J03 compound treatment 0.25 0.238 0.2 -0.029 -0.16 -0.09 0.0 -0.00691347666491874 -0.00677266656108768 0.0627 0.2822 3213416 Ald1-H_000183 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J04 compound treatment -0.355 -0.367 -0.31 -0.25 -0.381 -0.21 -0.633 -0.639913476664919 -0.626880051160019 -0.6645 -0.908 3213417 Ald1-H_000184 ONC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J05 mock treatment 0.036 0.0241 0.02 0.333 0.202 0.11 0.222 0.215086523335081 0.21070575268214 0.1981 0.8274 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J06 mock treatment -0.125 -0.137 -0.12 0.233 0.102 0.06 0.174 0.167086523335081 0.163683391764685 0.0595 0.2849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J07 compound treatment -0.207 -0.219 -0.19 -1.632 -1.76 -0.97 -0.086 -0.0929134766649187 -0.0910210632048604 -0.7231 -0.7258 3213418 Ald1-H_000185 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J08 compound treatment -0.235 -0.247 -0.21 -0.682 -0.813 -0.45 -1.387 -1.39391347666492 -1.3655229705717 -1.1696 -0.805 3213419 Ald1-H_000186 ONC(=O)CCCCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J09 mock treatment 0.269 0.257 0.22 0.111 -0.0198 -0.01 0.08 0.0730865233350813 0.0715979349680032 0.162 0.6996 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J10 mock treatment -0.241 -0.253 -0.22 -0.647 -0.778 -0.43 -0.111 -0.117913476664919 -0.115511876182701 -0.4397 -0.8886 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J11 compound treatment -0.318 -0.33 -0.28 -0.489 -0.62 -0.34 0.296 0.289086523335081 0.283198559096549 -0.1971 -0.3744 3213420 Ald1-H_000187 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J12 compound treatment 0.738 0.726 0.62 0.068 -0.0628 -0.03 -0.333 -0.339913476664919 -0.332990295425929 0.1462 0.2072 3213422 Ald1-H_000188 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J13 compound treatment -1.963 -1.97 -1.69 -1.156 -1.29 -0.71 -1.19 -1.19691347666492 -1.17253536430631 -2.0625 -0.9481 3213424 Ald1-H_000189 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J14 compound treatment -0.833 -0.845 -0.72 -0.467 -0.598 -0.33 -1.0 -1.00691347666492 -0.986405185674724 -1.1773 -0.9296 3213426 Ald1-H_000190 ONC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J15 compound treatment 0.032 0.0201 0.02 -0.229 -0.36 -0.2 0.391 0.384086523335081 0.376263648412344 0.1124 0.2638 3213428 Ald1-H_000191 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J16 compound treatment -0.325 -0.337 -0.29 -1.103 -1.23 -0.68 -0.259 -0.265913476664919 -0.260497489011519 -0.7104 -0.9053 3213430 Ald1-H_000192 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J17 compound treatment 0.115 0.103 0.09 1.069 0.938 0.5 -1.238 -1.24491347666492 -1.21955772522377 -0.3634 -0.275 3213432 Ald1-H_000193 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J18 compound treatment -1.0 -1.01 -0.87 -0.156 -0.287 -0.16 -0.375 -0.381913476664919 -0.374134861228701 -0.8071 -0.8443 3213434 Ald1-H_000194 ONC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J19 mock treatment -0.167 -0.179 -0.15 -0.543 -0.674 -0.37 -0.72 -0.726913476664919 -0.712108080322906 -0.7144 -0.8734 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J20 mock treatment -0.5 -0.512 -0.44 0.395 0.264 0.15 0.032 0.0250865233350813 0.0245755740505487 -0.1542 -0.3338 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J21 mock treatment 0.222 0.21 0.18 0.367 0.236 0.13 0.593 0.586086523335081 0.574149417273298 0.5106 0.8294 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J22 mock treatment -0.034 -0.0459 -0.04 -0.636 -0.767 -0.42 0.28 0.273086523335081 0.26752443879073 -0.1129 -0.2245 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J23 mock treatment -0.881 -0.893 -0.76 0.375 0.244 0.13 -0.391 -0.397913476664919 -0.389808981534519 -0.5879 -0.6775 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 J24 mock treatment 0.048 0.0361 0.03 -0.29 -0.421 -0.23 0.043 0.0360865233350813 0.0353515317607987 -0.096 -0.4047 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K01 compound treatment -0.594 -0.606 -0.52 -2.0 -2.13 -1.18 -0.25 -0.256913476664919 -0.251680796339497 -1.1243 -0.8577 3213436 Ald1-H_000195 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K02 compound treatment -0.303 -0.315 -0.27 0.1 -0.0308 -0.02 -1.833 -1.83991347666492 -1.80243907409638 -1.2059 -0.6617 3213438 Ald1-H_000196 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K03 compound treatment -1.125 -1.14 -0.97 -0.968 -1.1 -0.61 -0.37 -0.376913476664919 -0.369236698633133 -1.125 -0.9343 3213440 Ald1-H_000197 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K04 compound treatment -2.0 -2.01 -1.72 -0.541 -0.672 -0.37 -0.577 -0.583913476664919 -0.572020630089656 -1.5378 -0.831 3213442 Ald1-H_000198 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K05 compound treatment -0.92 -0.932 -0.8 -0.512 -0.643 -0.36 -0.5 -0.506913476664919 -0.496588926117906 -0.9519 -0.9482 3213444 Ald1-H_000199 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K06 compound treatment -0.722 -0.734 -0.63 -0.368 -0.499 -0.28 -1.069 -1.07591347666492 -1.05399982949356 -1.13 -0.8988 3213446 Ald1-H_000200 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K07 mock treatment -0.37 -0.382 -0.33 -0.061 -0.192 -0.11 -0.045 -0.0519134766649187 -0.0508561299212013 -0.2791 -0.8042 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K08 mock treatment 0.292 0.28 0.24 0.276 0.145 0.08 0.364 0.357086523335081 0.349813570396276 0.3866 0.8959 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K09 compound treatment 0.222 0.21 0.18 -0.133 -0.264 -0.15 -0.079 -0.0859134766649187 -0.0841636355710649 -0.029 -0.1179 3213448 Ald1-H_000201 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)NO)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K10 compound treatment -0.138 -0.15 -0.13 -0.189 -0.32 -0.18 -0.138 -0.144913476664919 -0.141961954198769 -0.258 -0.9907 3213450 Ald1-H_000202 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K11 compound treatment -0.897 -0.909 -0.78 -0.238 -0.369 -0.2 -0.821 -0.827913476664919 -0.811050964753383 -1.0346 -0.9063 3213452 Ald1-H_000203 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K12 compound treatment -0.591 -0.603 -0.52 0.568 0.437 0.24 0.22 0.213086523335081 0.208746487643912 -0.0376 -0.062 3213454 Ald1-H_000204 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K13 compound treatment 1.839 1.83 1.12 -1.774 -1.9 -1.05 -1.346 -1.35291347666492 -1.32535803728804 -0.7274 -0.3586 3213456 Ald1-H_000205 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K14 compound treatment -1.571 -1.58 -1.35 -0.929 -1.06 -0.59 -1.885 -1.89191347666492 -1.85337996509029 -2.1896 -0.9245 3213458 Ald1-H_000206 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K15 mock treatment -0.214 -0.226 -0.19 0.537 0.406 0.22 -0.444 -0.450913476664919 -0.441729505047542 -0.2369 -0.4455 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K16 mock treatment -0.345 -0.357 -0.31 0.233 0.102 0.06 0.125 0.118086523335081 0.115681398328117 -0.0768 -0.2318 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K17 compound treatment -0.258 -0.27 -0.23 0.111 -0.0198 -0.01 -0.964 -0.970913476664919 -0.951138414986633 -0.6887 -0.7036 3213460 Ald1-H_000207 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K18 compound treatment -0.103 -0.115 -0.1 -0.311 -0.442 -0.24 0.129 0.122086523335081 0.119599928404571 -0.1286 -0.4449 3213462 Ald1-H_000208 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K19 compound treatment 0.121 0.109 0.09 -0.375 -0.506 -0.28 0.176 0.169086523335081 0.165642656802912 -0.0119 -0.0351 3213464 Ald1-H_000209 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K20 compound treatment 0.118 0.106 0.09 -0.933 -1.06 -0.59 0.094 0.0870865233350813 0.0853127902355941 -0.2378 -0.3957 3213466 Ald1-H_000210 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K21 compound treatment -0.2 -0.212 -0.18 -0.208 -0.339 -0.19 -0.595 -0.601913476664919 -0.589654015433701 -0.5531 -0.858 3213468 Ald1-H_000211 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K22 compound treatment -0.439 -0.451 -0.39 -0.286 -0.417 -0.23 -0.786 -0.792913476664919 -0.776763826584406 -0.804 -0.8961 3213470 Ald1-H_000212 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K23 mock treatment 0.27 0.258 0.22 0.0 -0.131 -0.07 -0.391 -0.397913476664919 -0.389808981534519 -0.1394 -0.3071 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 K24 mock treatment 0.057 0.0451 0.04 -0.325 -0.456 -0.25 0.5 0.493086523335081 0.48304359299573 0.1557 0.2851 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L01 compound treatment -0.452 -0.464 -0.4 -0.474 -0.605 -0.33 -0.548 -0.554913476664919 -0.54361128703536 -0.7358 -0.9793 3213472 Ald1-H_000213 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L02 compound treatment 0.172 0.16 0.14 -0.206 -0.337 -0.19 0.194 0.187086523335081 0.183276042146958 0.0774 0.2624 3213474 Ald1-H_000214 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L03 compound treatment 0.656 0.644 0.55 0.029 -0.102 -0.06 -0.267 -0.273913476664919 -0.268334549164429 0.1306 0.2123 3213476 Ald1-H_000215 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L04 compound treatment -0.222 -0.234 -0.2 -2.45 -2.58 -1.43 0.105 0.0980865233350812 0.0960887479458441 -0.8834 -0.612 3213478 Ald1-H_000216 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L05 compound treatment -0.069 -0.0809 -0.07 -0.5 -0.631 -0.35 0.406 0.399086523335081 0.390958136199049 -0.0155 -0.0293 3213480 Ald1-H_000217 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L06 compound treatment -0.643 -0.655 -0.56 -0.312 -0.443 -0.24 -0.444 -0.450913476664919 -0.441729505047542 -0.7196 -0.9543 3213482 Ald1-H_000218 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L07 mock treatment 0.0 -0.0119 -0.01 0.556 0.425 0.23 0.321 0.314086523335081 0.307689372074389 0.3074 0.7939 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L08 mock treatment 0.379 0.367 0.31 -0.194 -0.325 -0.18 0.258 0.251086523335081 0.24597252337023 0.2196 0.5022 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L09 compound treatment -0.341 -0.353 -0.3 0.25 0.119 0.07 0.333 0.326086523335081 0.319444962303753 0.0483 0.1086 3213484 Ald1-H_000219 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L10 compound treatment -0.6 -0.612 -0.52 -0.073 -0.204 -0.11 0.857 0.850086523335081 0.832772402319298 0.1137 0.1149 3213485 Ald1-H_000220 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L11 compound treatment -1.914 -1.93 -1.65 0.2 0.0692 0.04 -0.682 -0.688913476664919 -0.674882044596587 -1.3183 -0.7406 3213486 Ald1-H_000221 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L12 compound treatment -2.283 -2.29 -1.96 -0.761 -0.892 -0.49 -0.726 -0.732913476664919 -0.717985875437587 -1.832 -0.8533 3213487 Ald1-H_000222 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L13 compound treatment 0.6 0.588 0.5 -0.207 -0.338 -0.19 0.16 0.153086523335081 0.149968536497094 0.2691 0.4832 3213488 Ald1-H_000223 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L14 compound treatment -0.429 -0.441 -0.38 -0.714 -0.845 -0.47 -0.5 -0.506913476664919 -0.496588926117906 -0.7739 -0.9936 3213490 Ald1-H_000224 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L15 mock treatment -0.7 -0.712 -0.61 0.556 0.425 0.23 -0.036 -0.0429134766649187 -0.0420394372491786 -0.24 -0.3671 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L16 mock treatment -0.367 -0.379 -0.32 0.351 0.22 0.12 -0.12 -0.126913476664919 -0.124328568854724 -0.1886 -0.5128 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L17 compound treatment 0.147 0.135 0.12 -0.077 -0.208 -0.11 -1.607 -1.61391347666492 -1.5810421247767 -0.9124 -0.5741 3213492 Ald1-H_000225 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L18 compound treatment -0.947 -0.959 -0.82 1.587 1.46 0.63 -2.182 -2.18891347666492 -2.14433082326704 -1.3481 -0.5663 3213494 Ald1-H_000226 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L19 compound treatment 0.357 0.345 0.3 0.172 0.0412 0.02 0.2 0.193086523335081 0.18915383726164 0.2927 0.8334 3213496 Ald1-H_000227 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L20 compound treatment -0.385 -0.397 -0.34 -0.407 -0.538 -0.3 0.087 0.0800865233350813 0.0784553626017987 -0.3222 -0.7037 3213498 Ald1-H_000228 ONC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L21 compound treatment -0.464 -0.476 -0.41 -0.783 -0.914 -0.51 0.0 -0.00691347666491874 -0.00677266656108768 -0.5304 -0.8178 3213500 Ald1-H_000229 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L22 compound treatment -0.886 -0.898 -0.77 -0.077 -0.208 -0.11 -0.286 -0.292913476664919 -0.286947567027588 -0.6752 -0.8159 3213502 Ald1-H_000230 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L23 mock treatment 0.25 0.238 0.2 0.412 0.281 0.16 0.429 0.422086523335081 0.413489684138662 0.446 0.917 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 L24 mock treatment 0.25 0.238 0.2 -0.302 -0.433 -0.24 0.032 0.0250865233350813 0.0245755740505487 -0.0063 -0.0201 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M01 compound treatment -0.526 -0.538 -0.46 0.5 0.369 0.2 0.045 0.0380865233350813 0.0373107967990259 -0.1262 -0.2501 3213504 Ald1-H_000231 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M02 compound treatment -0.087 -0.0989 -0.08 -0.407 -0.538 -0.3 -0.45 -0.456913476664919 -0.447607300162224 -0.4788 -0.8804 3213506 Ald1-H_000232 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M03 compound treatment -1.424 -1.44 -1.23 -0.326 -0.457 -0.25 -0.808 -0.814913476664919 -0.798315742004906 -1.3155 -0.8852 3213508 Ald1-H_000233 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M04 compound treatment -0.279 -0.291 -0.25 0.475 0.344 0.19 -0.826 -0.832913476664919 -0.815949127348951 -0.5049 -0.5777 3213510 Ald1-H_000234 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M05 compound treatment -0.44 -0.452 -0.39 -0.333 -0.464 -0.26 -0.4 -0.406913476664919 -0.398625674206542 -0.6012 -0.9832 3213512 Ald1-H_000235 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M06 compound treatment -0.143 -0.155 -0.13 -0.241 -0.372 -0.21 0.1 0.0930865233350813 0.0911905853502759 -0.1424 -0.5459 3213514 Ald1-H_000236 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(F)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M07 compound treatment -0.1 -0.112 -0.1 -0.231 -0.362 -0.2 -0.222 -0.228913476664919 -0.224251085804315 -0.3001 -0.9519 3213516 Ald1-H_000237 ONC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M08 compound treatment 0.182 0.17 0.15 0.08 -0.0508 -0.03 0.32 0.313086523335081 0.306709739555276 0.2449 0.7189 3213518 Ald1-H_000238 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M09 mock treatment -0.261 -0.273 -0.23 -1.125 -1.26 -0.69 -0.286 -0.292913476664919 -0.286947567027588 -0.7011 -0.8915 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M10 mock treatment 0.038 0.0261 0.02 -1.167 -1.3 -0.72 -1.0 -1.00691347666492 -0.986405185674724 -0.9707 -0.7958 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M11 compound treatment -0.46 -0.472 -0.4 -0.6 -0.731 -0.4 -1.129 -1.13591347666492 -1.11277778064038 -1.1086 -0.8864 3213520 Ald1-H_000239 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M12 compound treatment -0.244 -0.256 -0.22 -0.146 -0.277 -0.15 0.472 0.465086523335081 0.455613882460548 0.0484 0.0917 3213522 Ald1-H_000240 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M13 mock treatment 0.1 0.0881 0.08 0.217 0.0862 0.05 -0.091 -0.0979134766649187 -0.0959192258004286 0.0156 0.1193 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M14 mock treatment 0.0 -0.0119 -0.01 185.941 186.0 1.35 -0.15 -0.156913476664919 -0.153717544428133 0.6861 0.5041 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M15 compound treatment 0.353 0.341 0.29 0.344 0.213 0.12 -0.478 -0.484913476664919 -0.475037010697406 -0.0378 -0.0664 3213524 Ald1-H_000241 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M16 compound treatment 0.17 0.158 0.14 -0.273 -0.404 -0.22 -0.423 -0.429913476664919 -0.421157222146156 -0.2939 -0.5933 3213526 Ald1-H_000242 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M17 compound treatment -0.92 -0.932 -0.8 -0.829 -0.96 -0.53 -1.042 -1.04891347666492 -1.0275497514775 -1.3595 -0.9681 3213528 Ald1-H_000243 ONC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M18 compound treatment -0.571 -0.583 -0.5 -0.394 -0.525 -0.29 -0.429 -0.435913476664919 -0.427035017260838 -0.7017 -0.978 3213530 Ald1-H_000244 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M19 compound treatment -0.862 -0.874 -0.75 -0.706 -0.837 -0.46 -0.579 -0.585913476664919 -0.573979895127883 -1.0298 -0.9811 3213532 Ald1-H_000245 ONC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M20 compound treatment 0.0 -0.0119 -0.01 -1.481 -1.61 -0.89 -1.28 -1.28691347666492 -1.26070229102654 -1.248 -0.8085 3213534 Ald1-H_000246 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccoc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M21 compound treatment -0.581 -0.593 -0.51 -0.056 -0.187 -0.1 0.357 0.350086523335081 0.34295614276248 -0.1543 -0.2486 3213536 Ald1-H_000247 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M22 compound treatment 0.323 0.311 0.27 -0.548 -0.679 -0.38 -0.087 -0.0939134766649187 -0.092000695723974 -0.1161 -0.2475 3213538 Ald1-H_000248 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M23 compound treatment -1.342 -1.35 -1.16 -1.118 -1.25 -0.69 -0.75 -0.756913476664919 -0.741497055896315 -1.4949 -0.9718 3213540 Ald1-H_000249 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 M24 compound treatment 0.244 0.232 0.2 0.105 -0.0258 -0.01 -0.441 -0.447913476664919 -0.438790607490201 -0.147 -0.305 3213542 Ald1-H_000250 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N01 compound treatment -0.966 -0.978 -0.84 -1.036 -1.17 -0.64 -0.391 -0.397913476664919 -0.389808981534519 -1.0801 -0.9596 3213544 Ald1-H_000251 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N02 compound treatment -0.538 -0.55 -0.47 -0.412 -0.543 -0.3 -0.609 -0.615913476664919 -0.603368870701292 -0.793 -0.9651 3213546 Ald1-H_000252 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N03 compound treatment 0.313 0.301 0.26 -1.033 -1.16 -0.64 -0.32 -0.326913476664919 -0.320255072677451 -0.4076 -0.534 3213548 Ald1-H_000253 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N04 compound treatment 0.0 -0.0119 -0.01 -1.265 -1.4 -0.77 0.0 -0.00691347666491874 -0.00677266656108768 -0.4551 -0.5899 3213550 Ald1-H_000254 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N05 compound treatment 0.852 0.84 0.72 0.032 -0.0988 -0.05 0.565 0.558086523335081 0.546719706738117 0.6989 0.7727 3213552 Ald1-H_000255 O[C@@H](/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N06 compound treatment -0.966 -0.978 -0.84 -1.186 -1.32 -0.73 -1.0 -1.00691347666492 -0.986405185674724 -1.4724 -0.9923 3213554 Ald1-H_000256 ONC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N07 compound treatment -0.276 -0.288 -0.25 0.0 -0.131 -0.07 -0.172 -0.178913476664919 -0.175269459848633 -0.285 -0.9174 3213556 Ald1-H_000257 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N08 compound treatment -0.71 -0.722 -0.62 -0.417 -0.548 -0.3 -0.677 -0.683913476664919 -0.669983882001019 -0.918 -0.9563 3213557 Ald1-H_000258 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N09 mock treatment 0.115 0.103 0.09 -0.52 -0.651 -0.36 -0.333 -0.339913476664919 -0.332990295425929 -0.349 -0.7008 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N10 mock treatment -0.483 -0.495 -0.42 0.385 0.254 0.14 0.24 0.233086523335081 0.228339138026185 -0.0314 -0.0626 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N11 compound treatment 0.205 0.193 0.17 -0.5 -0.631 -0.35 -0.654 -0.660913476664919 -0.647452334061406 -0.4797 -0.6365 3213558 Ald1-H_000259 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N12 compound treatment -0.51 -0.522 -0.45 -0.488 -0.619 -0.34 -0.826 -0.832913476664919 -0.815949127348951 -0.9262 -0.9347 3213560 Ald1-H_000260 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N13 mock treatment -1.296 -1.31 -1.12 -0.655 -0.786 -0.43 -1.048 -1.05491347666492 -1.03342754659218 -1.493 -0.9429 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N14 mock treatment 2.129 2.12 1.18 1.3 1.17 0.57 0.273 0.266086523335081 0.260667011156935 1.1587 0.8679 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N15 compound treatment 0.375 0.363 0.31 0.143 0.0122 0.01 0.13 0.123086523335081 0.120579560923685 0.2528 0.7587 3213562 Ald1-H_000261 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N16 compound treatment -1.167 -1.18 -1.01 0.103 -0.0278 -0.02 -0.885 -0.891913476664919 -0.873747445976656 -1.0953 -0.821 3213564 Ald1-H_000262 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N17 compound treatment -0.714 -0.726 -0.62 0.194 0.0632 0.03 0.043 0.0360865233350813 0.0353515317607987 -0.3178 -0.5104 3213566 Ald1-H_000263 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N18 compound treatment -1.129 -1.14 -0.98 -1.14 -1.27 -0.7 -1.069 -1.07591347666492 -1.05399982949356 -1.5772 -0.9866 3213568 Ald1-H_000264 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N19 compound treatment -0.538 -0.55 -0.47 -0.919 -1.05 -0.58 -0.75 -0.756913476664919 -0.741497055896315 -1.0345 -0.983 3213570 Ald1-H_000265 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N20 compound treatment -0.963 -0.975 -0.83 -0.023 -0.154 -0.09 -0.071 -0.0779134766649187 -0.0763265754181558 -0.5744 -0.6827 3213572 Ald1-H_000266 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N21 compound treatment -0.655 -0.667 -0.57 0.355 0.224 0.12 -1.037 -1.04391347666492 -1.02265158888193 -0.8481 -0.7203 3213574 Ald1-H_000267 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)Nc4ccccc4O)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N22 compound treatment -0.059 -0.0709 -0.06 0.036 -0.0948 -0.05 -1.25 -1.25691347666492 -1.23131331545313 -0.7761 -0.629 3213576 Ald1-H_000268 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N23 compound treatment 0.316 0.304 0.26 0.025 -0.106 -0.06 -0.185 -0.191913476664919 -0.18800468259711 0.0078 0.024 3213578 Ald1-H_000269 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(c(F)c2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 N24 compound treatment 0.389 0.377 0.32 0.914 0.783 0.43 0.27 0.263086523335081 0.257728113599594 0.5849 0.9778 3213580 Ald1-H_000270 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O01 compound treatment -0.7 -0.712 -0.61 -0.3 -0.431 -0.24 0.407 0.400086523335081 0.391937768718162 -0.2626 -0.3446 3213582 Ald1-H_000271 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O02 compound treatment -1.185 -1.2 -1.02 0.286 0.155 0.09 -0.963 -0.969913476664919 -0.950158782467519 -1.0899 -0.779 3213584 Ald1-H_000272 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O03 compound treatment -0.781 -0.793 -0.68 -0.395 -0.526 -0.29 0.1 0.0930865233350813 0.0911905853502759 -0.5065 -0.6815 3213586 Ald1-H_000273 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O04 compound treatment -0.871 -0.883 -0.75 -0.194 -0.325 -0.18 -0.3 -0.306913476664919 -0.300662422295178 -0.7131 -0.8569 3213588 Ald1-H_000274 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O05 compound treatment -0.444 -0.456 -0.39 1.162 1.03 0.53 -1.0 -1.00691347666492 -0.986405185674724 -0.4892 -0.4128 3213590 Ald1-H_000275 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O06 compound treatment 0.032 0.0201 0.02 -0.242 -0.373 -0.21 -0.214 -0.220913476664919 -0.216414025651406 -0.234 -0.7817 3213592 Ald1-H_000276 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O07 compound treatment -0.105 -0.117 -0.1 0.275 0.144 0.08 -0.613 -0.619913476664919 -0.607287400777746 -0.3623 -0.5838 3213594 Ald1-H_000277 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O08 compound treatment 0.115 0.103 0.09 0.375 0.244 0.13 -0.2 -0.206913476664919 -0.202699170383815 0.0118 0.0455 3213596 Ald1-H_000278 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O09 compound treatment 0.147 0.135 0.12 0.194 0.0632 0.03 -0.222 -0.228913476664919 -0.224251085804315 -0.0426 -0.1673 3213598 Ald1-H_000279 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O10 compound treatment -1.241 -1.25 -1.07 -0.842 -0.973 -0.54 -0.25 -0.256913476664919 -0.251680796339497 -1.0742 -0.8771 3213600 Ald1-H_000280 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O11 mock treatment -0.844 -0.856 -0.73 -0.886 -1.02 -0.56 -0.091 -0.0979134766649187 -0.0959192258004286 -0.8023 -0.8649 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O12 mock treatment 0.25 0.238 0.2 -0.921 -1.05 -0.58 0.231 0.224086523335081 0.219522445354162 -0.0913 -0.1396 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O13 compound treatment -1.0 -1.01 -0.87 -1.323 -1.45 -0.8 -1.321 -1.32791347666492 -1.3008672243102 -1.7145 -0.9759 3213602 Ald1-H_000281 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O14 compound treatment -1.296 -1.31 -1.12 -1.5 -1.63 -0.9 -0.929 -0.935913476664919 -0.916851276817656 -1.6953 -0.9949 3213604 Ald1-H_000282 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O15 compound treatment -0.588 -0.6 -0.51 -0.237 -0.368 -0.2 -1.207 -1.21391347666492 -1.18918911713125 -1.1001 -0.8391 3213606 Ald1-H_000283 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O16 compound treatment -2.161 -2.17 -1.86 -1.184 -1.31 -0.73 -0.576 -0.582913476664919 -0.571040997570542 -1.8219 -0.878 3213608 Ald1-H_000284 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O17 compound treatment -0.778 -0.79 -0.68 0.094 -0.0368 -0.02 -1.0 -1.00691347666492 -0.986405185674724 -0.9712 -0.8123 3213610 Ald1-H_000285 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O18 compound treatment -0.621 -0.633 -0.54 -0.829 -0.96 -0.53 -1.069 -1.07591347666492 -1.05399982949356 -1.2272 -0.9454 3213612 Ald1-H_000286 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O19 compound treatment 0.125 0.113 0.1 -0.333 -0.464 -0.26 -0.621 -0.627913476664919 -0.615124460930656 -0.4473 -0.6642 3213614 Ald1-H_000287 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O20 compound treatment -1.0 -1.01 -0.87 -0.571 -0.702 -0.39 -0.963 -0.969913476664919 -0.950158782467519 -1.272 -0.9476 3213616 Ald1-H_000288 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O21 compound treatment -1.0 -1.01 -0.87 -0.389 -0.52 -0.29 -1.226 -1.23291347666492 -1.20780213499441 -1.3627 -0.9005 3213618 Ald1-H_000289 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O22 compound treatment -0.427 -0.439 -0.38 -0.806 -0.937 -0.52 -0.533 -0.539913476664919 -0.528916799248656 -0.8209 -0.9893 3213620 Ald1-H_000290 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O23 compound treatment -0.65 -0.662 -0.57 -0.667 -0.798 -0.44 -0.077 -0.0839134766649187 -0.0822043705328377 -0.6288 -0.8707 3213622 Ald1-H_000291 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 O24 compound treatment -1.405 -1.42 -1.21 -0.475 -0.606 -0.33 -1.152 -1.15891347666492 -1.13530932858 -1.5482 -0.9141 3213624 Ald1-H_000292 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P01 compound treatment -0.897 -0.909 -0.78 -0.588 -0.719 -0.4 0.536 0.529086523335081 0.518310363683821 -0.3788 -0.3732 3213626 Ald1-H_000293 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P02 compound treatment -0.6 -0.612 -0.52 0.033 -0.0978 -0.05 -0.241 -0.247913476664919 -0.242864103667474 -0.4735 -0.8173 3213628 Ald1-H_000294 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P03 compound treatment -0.786 -0.798 -0.68 -0.174 -0.305 -0.17 -0.12 -0.126913476664919 -0.124328568854724 -0.5629 -0.7888 3213630 Ald1-H_000295 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P04 compound treatment -0.595 -0.607 -0.52 -1.027 -1.16 -0.64 0.097 0.0900865233350813 0.088251687792935 -0.6181 -0.746 3213632 Ald1-H_000296 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P05 compound treatment -0.484 -0.496 -0.42 0.0 -0.131 -0.07 -1.1 -1.10691347666492 -1.08436843758609 -0.9126 -0.7823 3213634 Ald1-H_000297 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P06 compound treatment -0.306 -0.318 -0.27 -0.238 -0.369 -0.2 -2.462 -2.46891347666492 -2.41862792861886 -1.671 -0.6842 3213636 Ald1-H_000298 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P07 compound treatment 0.045 0.0331 0.03 -0.444 -0.575 -0.32 -1.13 -1.13691347666492 -1.1137574131595 -0.8101 -0.6992 3213638 Ald1-H_000299 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2=CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P08 compound treatment -0.385 -0.397 -0.34 -0.357 -0.488 -0.27 -0.458 -0.464913476664919 -0.455444360315133 -0.6145 -0.9774 3213640 Ald1-H_000300 ONC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P09 compound treatment -0.037 -0.0489 -0.04 0.833 0.702 0.39 0.708 0.701086523335081 0.686807156971367 0.5964 0.755 3213642 Ald1-H_000301 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P10 compound treatment -0.593 -0.605 -0.52 -1.105 -1.24 -0.68 0.324 0.317086523335081 0.31062826963173 -0.5136 -0.5636 3213643 Ald1-H_000302 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P11 mock treatment -0.063 -0.0749 -0.06 -0.209 -0.34 -0.19 -0.148 -0.154913476664919 -0.151758279389906 -0.233 -0.9328 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P12 mock treatment 0.536 0.524 0.45 -0.829 -0.96 -0.53 0.441 0.434086523335081 0.425245274368026 0.198 0.2432 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P13 compound treatment 0.333 0.321 0.27 -0.355 -0.486 -0.27 -0.167 -0.173913476664919 -0.170371297253065 -0.0948 -0.2257 3213644 Ald1-H_000303 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P14 compound treatment 0.034 0.0221 0.02 -0.941 -1.07 -0.59 -1.0 -1.00691347666492 -0.986405185674724 -0.9006 -0.7826 3213646 Ald1-H_000304 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P15 compound treatment -0.516 -0.528 -0.45 0.419 0.288 0.16 -0.231 -0.237913476664919 -0.233067778476338 -0.3032 -0.5695 3213648 Ald1-H_000305 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P16 compound treatment 0.111 0.0991 0.08 -0.585 -0.716 -0.4 0.276 0.269086523335081 0.263605908714276 -0.0273 -0.0565 3213650 Ald1-H_000306 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P17 compound treatment -0.325 -0.337 -0.29 -0.389 -0.52 -0.29 -1.212 -1.21891347666492 -1.19408727972681 -1.0216 -0.8098 3213652 Ald1-H_000307 C/C(=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P18 compound treatment -0.9 -0.912 -0.78 -0.795 -0.926 -0.51 -0.531 -0.537913476664919 -0.526957534210428 -1.0498 -0.98 3213654 Ald1-H_000308 C/C(=N\NC(=O)CCCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P19 compound treatment -1.261 -1.27 -1.09 -0.867 -0.998 -0.55 -0.75 -0.756913476664919 -0.741497055896315 -1.3749 -0.9629 3213656 Ald1-H_000309 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P20 compound treatment -0.9 -0.912 -0.78 -0.885 -1.02 -0.56 -1.2 -1.20691347666492 -1.18233168949745 -1.4569 -0.9563 3213658 Ald1-H_000310 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P21 compound treatment -0.2 -0.212 -0.18 0.028 -0.103 -0.06 -0.24 -0.246913476664919 -0.24188447114836 -0.2771 -0.901 3213660 Ald1-H_000311 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P22 compound treatment -1.235 -1.25 -1.07 -0.898 -1.03 -0.57 -1.22 -1.22691347666492 -1.20192433987972 -1.6377 -0.961 3213662 Ald1-H_000312 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P23 compound treatment -0.154 -0.166 -0.14 0.29 0.159 0.09 -0.323 -0.329913476664919 -0.323193970234792 -0.2177 -0.5985 3213664 Ald1-H_000313 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2131 P24 compound treatment -0.946 -0.958 -0.82 -0.579 -0.71 -0.39 -0.683 -0.689913476664919 -0.675861677115701 -1.0896 -0.9625 3213666 Ald1-H_000314 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A01 compound treatment -1.5 -1.51 -1.29 -1.167 -1.3 -0.72 -0.85 -0.856913476664919 -0.839460307807678 -1.6451 -0.9677 3213668 Ald1-H_000315 NNC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A02 compound treatment -0.926 -0.938 -0.8 -0.448 -0.579 -0.32 -1.056 -1.06291347666492 -1.04126460674509 -1.2489 -0.9233 3213669 Ald1-H_000316 NNC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A03 compound treatment -1.154 -1.17 -1.0 -1.0 -1.13 -0.62 -0.905 -0.911913476664919 -0.893340096358928 -1.4521 -0.983 3213670 Ald1-H_000317 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A04 compound treatment 0.381 0.369 0.32 -0.027 -0.158 -0.09 -0.062 -0.0689134766649187 -0.0675098827461331 0.0929 0.2779 3213672 Ald1-H_000318 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A05 compound treatment -1.077 -1.09 -0.93 -0.937 -1.07 -0.59 -0.773 -0.779913476664919 -0.764028603835928 -1.3194 -0.9837 3213674 Ald1-H_000319 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A06 compound treatment -0.522 -0.534 -0.46 0.759 0.628 0.35 -0.143 -0.149913476664919 -0.146860116794338 -0.1479 -0.2499 3213676 Ald1-H_000320 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A07 compound treatment 0.033 0.0211 0.02 0.03 -0.101 -0.06 -0.833 -0.839913476664919 -0.822806554982746 -0.4968 -0.6022 3213678 Ald1-H_000321 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A08 compound treatment -0.917 -0.929 -0.79 -2.1 -2.23 -1.23 -1.24 -1.24691347666492 -1.221516990262 -1.8756 -0.9827 3213680 Ald1-H_000322 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A09 compound treatment -1.091 -1.1 -0.94 0.316 0.185 0.1 -0.36 -0.366913476664919 -0.359440373441997 -0.6929 -0.6831 3213682 Ald1-H_000323 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A10 compound treatment -0.312 -0.324 -0.28 0.541 0.41 0.23 -1.478 -1.48491347666492 -1.45466952981104 -0.8689 -0.58 3213684 Ald1-H_000324 OC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A11 compound treatment -0.949 -0.961 -0.82 -1.489 -1.62 -0.9 -1.63 -1.63691347666492 -1.60357367271631 -1.917 -0.9528 3213686 Ald1-H_000325 OC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A12 compound treatment -0.388 -0.4 -0.34 -0.051 -0.182 -0.1 -2.088 -2.09491347666492 -2.05224536647036 -1.4403 -0.6915 3213688 Ald1-H_000326 OC(=O)CCCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A13 mock treatment 0.04 0.0281 0.02 -0.565 -0.696 -0.38 -0.053 -0.0599134766649187 -0.0586931900741104 -0.242 -0.621 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A14 mock treatment -0.12 -0.132 -0.11 0.172 0.0412 0.02 0.045 0.0380865233350813 0.0373107967990259 -0.0304 -0.2515 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A15 compound treatment 0.121 0.109 0.09 -0.103 -0.234 -0.13 -0.522 -0.528913476664919 -0.518140841538406 -0.3199 -0.5901 3213690 Ald1-H_000327 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A16 compound treatment 0.0 -0.0119 -0.01 -1.286 -1.42 -0.78 -0.346 -0.352913476664919 -0.345725518174406 -0.6575 -0.7682 3213692 Ald1-H_000328 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A17 compound treatment -0.846 -0.858 -0.73 -0.3 -0.431 -0.24 -0.565 -0.571913476664919 -0.560265039860292 -0.8844 -0.9278 3213694 Ald1-H_000329 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A18 compound treatment -0.5 -0.512 -0.44 -0.414 -0.545 -0.3 -0.417 -0.423913476664919 -0.415279427031474 -0.6663 -0.9881 3213696 Ald1-H_000330 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A19 compound treatment 0.065 0.0531 0.05 0.0 -0.131 -0.07 -0.04 -0.0469134766649187 -0.0459579673256331 -0.042 -0.4336 3213698 Ald1-H_000331 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A20 compound treatment -0.133 -0.145 -0.12 0.026 -0.105 -0.06 -1.133 -1.13991347666492 -1.11669631071684 -0.7497 -0.6664 3213700 Ald1-H_000332 OC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A21 compound treatment -0.143 -0.155 -0.13 -1.406 -1.54 -0.85 -1.64 -1.64691347666492 -1.61336999790745 -1.4983 -0.8196 3213702 Ald1-H_000333 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A22 compound treatment -0.059 -0.0709 -0.06 0.487 0.356 0.2 -0.433 -0.439913476664919 -0.430953547337292 -0.1702 -0.3562 3213704 Ald1-H_000334 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A23 compound treatment 0.051 0.0391 0.03 0.133 0.00219 0.0 0.034 0.0270865233350813 0.0265348390887759 0.0353 0.8271 3213706 Ald1-H_000335 OC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 A24 compound treatment -0.242 -0.254 -0.22 -0.447 -0.578 -0.32 -0.125 -0.131913476664919 -0.129226731450292 -0.3843 -0.9438 3213708 Ald1-H_000336 OC(=O)CCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B01 compound treatment -0.857 -0.869 -0.74 -0.437 -0.568 -0.31 -0.667 -0.673913476664919 -0.660187556809883 -0.9913 -0.9511 3213710 Ald1-H_000337 OC(=O)CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B02 compound treatment -0.968 -0.98 -0.84 -0.556 -0.687 -0.38 -0.182 -0.188913476664919 -0.185065785039769 -0.8097 -0.863 3213712 Ald1-H_000338 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B03 compound treatment -0.882 -0.894 -0.76 0.1 -0.0308 -0.02 -1.0 -1.00691347666492 -0.986405185674724 -1.0206 -0.8178 3213714 Ald1-H_000339 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B04 compound treatment -1.455 -1.47 -1.25 -2.0 -2.13 -1.18 -0.478 -0.484913476664919 -0.475037010697406 -1.6783 -0.9403 3213716 Ald1-H_000340 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B05 compound treatment -1.533 -1.54 -1.32 -0.595 -0.726 -0.4 -0.444 -0.450913476664919 -0.441729505047542 -1.2493 -0.8619 3213718 Ald1-H_000341 OC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B06 compound treatment -1.032 -1.04 -0.89 -1.517 -1.65 -0.91 0.179 0.172086523335081 0.168581554360253 -0.9438 -0.7337 3213720 Ald1-H_000342 OC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B07 compound treatment -0.286 -0.298 -0.25 -0.75 -0.881 -0.49 -0.56 -0.566913476664919 -0.555366877264724 -0.7487 -0.9585 3213722 Ald1-H_000343 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B08 compound treatment -0.739 -0.751 -0.64 -0.25 -0.381 -0.21 -0.393 -0.399913476664919 -0.391768246572747 -0.7184 -0.9198 3213724 Ald1-H_000344 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B09 compound treatment -0.8 -0.812 -0.69 -1.032 -1.16 -0.64 -1.593 -1.59991347666492 -1.56732726950911 -1.6767 -0.9159 3213726 Ald1-H_000345 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B10 compound treatment -1.472 -1.48 -1.27 0.226 0.0952 0.05 -0.759 -0.765913476664919 -0.750313748568337 -1.1354 -0.7697 3213728 Ald1-H_000346 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B11 compound treatment 0.17 0.158 0.14 0.692 0.561 0.31 0.19 0.183086523335081 0.179357512070503 0.3607 0.9419 3213730 Ald1-H_000347 OC(=O)CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B12 compound treatment -0.714 -0.726 -0.62 -0.592 -0.723 -0.4 -0.828 -0.834913476664919 -0.817908392387178 -1.0612 -0.9632 3213732 Ald1-H_000348 OC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B13 mock treatment 0.067 0.0551 0.05 0.276 0.145 0.08 5.095 5.08808652333508 1.72659602006224 1.0704 0.619 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B14 mock treatment 0.2 0.188 0.16 0.6 0.469 0.26 0.739 0.732086523335081 0.717175765063889 0.6566 0.8425 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B15 compound treatment 0.289 0.277 0.24 0.077 -0.0538 -0.03 -0.56 -0.566913476664919 -0.555366877264724 -0.201 -0.3325 3213734 Ald1-H_000349 OC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B16 compound treatment -0.194 -0.206 -0.18 -0.114 -0.245 -0.14 -0.708 -0.714913476664919 -0.700352490093542 -0.5841 -0.795 3213736 Ald1-H_000350 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B17 compound treatment -1.147 -1.16 -0.99 -0.578 -0.709 -0.39 -1.75 -1.75691347666492 -1.72112957500995 -1.792 -0.8852 3213738 Ald1-H_000351 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B18 compound treatment -1.607 -1.62 -1.38 -1.387 -1.52 -0.84 0.0 -0.00691347666491874 -0.00677266656108768 -1.2874 -0.7954 3213740 Ald1-H_000352 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B19 compound treatment 0.043 0.0311 0.03 -1.667 -1.8 -0.99 -0.706 -0.712913476664919 -0.698393225055315 -0.9615 -0.7915 3213742 Ald1-H_000353 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B20 compound treatment -2.174 -2.19 -1.87 -0.59 -0.721 -0.4 -1.222 -1.22891347666492 -1.20388360491795 -2.0042 -0.8873 3213744 Ald1-H_000354 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B21 compound treatment -1.382 -1.39 -1.19 -0.692 -0.823 -0.45 -1.171 -1.17791347666492 -1.15392234644316 -1.6169 -0.94 3213746 Ald1-H_000355 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B22 compound treatment -0.822 -0.834 -0.71 -0.633 -0.764 -0.42 -1.63 -1.63691347666492 -1.60357367271631 -1.5812 -0.876 3213748 Ald1-H_000356 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B23 compound treatment 0.214 0.202 0.17 0.086 -0.0448 -0.02 -0.522 -0.528913476664919 -0.518140841538406 -0.2137 -0.3908 3213750 Ald1-H_000357 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 B24 compound treatment -0.042 -0.0539 -0.05 -0.519 -0.65 -0.36 -0.36 -0.366913476664919 -0.359440373441997 -0.4414 -0.8653 3213752 Ald1-H_000358 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C01 compound treatment 0.103 0.0911 0.08 -0.212 -0.343 -0.19 -1.346 -1.35291347666492 -1.32535803728804 -0.8296 -0.6186 3213754 Ald1-H_000359 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C02 compound treatment -1.857 -1.87 -1.6 -2.192 -2.32 -1.28 -2.192 -2.19891347666492 -2.15412714845818 -2.9074 -0.9778 3213756 Ald1-H_000360 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C03 compound treatment 0.031 0.0191 0.02 -0.086 -0.217 -0.12 -0.185 -0.191913476664919 -0.18800468259711 -0.1683 -0.7528 3213758 Ald1-H_000361 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C04 compound treatment -0.467 -0.479 -0.41 -0.182 -0.313 -0.17 -1.486 -1.49291347666492 -1.46250658996395 -1.1806 -0.7724 3213760 Ald1-H_000362 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C05 compound treatment -0.704 -0.716 -0.61 0.273 0.142 0.08 0.667 0.660086523335081 0.646642223687708 0.0653 0.073 3213762 Ald1-H_000363 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C06 compound treatment -0.655 -0.667 -0.57 -0.194 -0.325 -0.18 -0.125 -0.131913476664919 -0.129226731450292 -0.5075 -0.8297 3213764 Ald1-H_000364 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C07 compound treatment -0.48 -0.492 -0.42 -0.471 -0.602 -0.33 -0.385 -0.391913476664919 -0.383931186419838 -0.6565 -0.9955 3213766 Ald1-H_000365 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C08 compound treatment -1.296 -1.31 -1.12 -0.727 -0.858 -0.47 -1.28 -1.28691347666492 -1.26070229102654 -1.6472 -0.9409 3213768 Ald1-H_000366 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C09 compound treatment -1.774 -1.79 -1.53 0.457 0.326 0.18 -0.531 -0.537913476664919 -0.526957534210428 -1.0818 -0.6655 3213770 Ald1-H_000367 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C10 compound treatment -0.853 -0.865 -0.74 -1.091 -1.22 -0.68 -0.419 -0.425913476664919 -0.417238692069701 -1.0577 -0.975 3213772 Ald1-H_000368 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C11 mock treatment -1.036 -1.05 -0.9 0.462 0.331 0.18 -0.039 -0.0459134766649187 -0.0449783348065195 -0.4376 -0.4779 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C12 mock treatment -0.686 -0.698 -0.6 0.189 0.0582 0.03 0.5 0.493086523335081 0.48304359299573 -0.0471 -0.0613 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C13 compound treatment -0.636 -0.648 -0.55 -0.871 -1.0 -0.55 -1.351 -1.35791347666492 -1.33025619988361 -1.4075 -0.9118 3213774 Ald1-H_000369 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C14 compound treatment -1.4 -1.41 -1.21 -0.455 -0.586 -0.32 -0.412 -0.418913476664919 -0.410381264435906 -1.1209 -0.852 3213776 Ald1-H_000370 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C15 mock treatment -0.138 -0.15 -0.13 -0.107 -0.238 -0.13 -0.04 -0.0469134766649187 -0.0459579673256331 -0.1764 -0.9322 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C16 mock treatment -0.167 -0.179 -0.15 -0.312 -0.443 -0.24 -0.042 -0.0489134766649187 -0.0479172323638604 -0.2573 -0.8794 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C17 compound treatment -0.656 -0.668 -0.57 -0.055 -0.186 -0.1 -1.0 -1.00691347666492 -0.986405185674724 -0.9585 -0.8376 3213778 Ald1-H_000371 OC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C18 compound treatment -0.212 -0.224 -0.19 -1.25 -1.38 -0.76 -0.679 -0.685913476664919 -0.671943147039247 -0.939 -0.9076 3213780 Ald1-H_000372 OC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C19 compound treatment 0.2 0.188 0.16 0.471 0.34 0.19 -0.16 -0.166913476664919 -0.163513869619269 0.107 0.3608 3213782 Ald1-H_000373 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C20 compound treatment -0.379 -0.391 -0.33 0.067 -0.0638 -0.04 -1.217 -1.22391347666492 -1.19898544232238 -0.9056 -0.7272 3213784 Ald1-H_000374 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C21 compound treatment -0.103 -0.115 -0.1 -0.273 -0.404 -0.22 -0.812 -0.818913476664919 -0.80223427208136 -0.6487 -0.7737 3213786 Ald1-H_000375 OC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C22 compound treatment -1.062 -1.07 -0.92 0.22 0.0892 0.05 -0.222 -0.228913476664919 -0.224251085804315 -0.6312 -0.6668 3213788 Ald1-H_000376 OC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C23 compound treatment -1.469 -1.48 -1.27 -0.714 -0.845 -0.47 -1.704 -1.71091347666492 -1.67606647913072 -1.9683 -0.9147 3213790 Ald1-H_000377 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 C24 compound treatment -1.394 -1.41 -1.2 -0.775 -0.906 -0.5 -0.735 -0.741913476664919 -0.72680256810961 -1.4027 -0.9406 3213792 Ald1-H_000378 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D01 compound treatment -2.067 -2.08 -1.78 -0.857 -0.988 -0.55 -1.667 -1.67391347666492 -1.63982007592352 -2.2882 -0.9229 3213794 Ald1-H_000379 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D02 compound treatment -1.0 -1.01 -0.87 -0.687 -0.818 -0.45 -1.038 -1.04491347666492 -1.02363122140104 -1.3515 -0.9555 3213796 Ald1-H_000380 Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D03 compound treatment -2.219 -2.23 -1.91 -0.182 -0.313 -0.17 -1.258 -1.26491347666492 -1.23915037560604 -1.9166 -0.8401 3213798 Ald1-H_000381 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D04 compound treatment -1.875 -1.89 -1.61 -0.689 -0.82 -0.45 -0.937 -0.943913476664919 -0.924688336970565 -1.727 -0.9023 3213800 Ald1-H_000382 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D05 compound treatment 0.068 0.0561 0.05 0.159 0.0282 0.02 -0.853 -0.859913476664919 -0.842399205365019 -0.4497 -0.5328 3213802 Ald1-H_000383 OC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D06 compound treatment -1.929 -1.94 -1.66 -0.538 -0.669 -0.37 -0.567 -0.573913476664919 -0.562224304898519 -1.4962 -0.8355 3213804 Ald1-H_000384 OC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D07 compound treatment -1.265 -1.28 -1.09 -0.968 -1.1 -0.61 -0.061 -0.0679134766649187 -0.0665302502270195 -1.0194 -0.8148 3213806 Ald1-H_000385 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D08 compound treatment 0.5 0.488 0.42 -0.429 -0.56 -0.31 -0.381 -0.387913476664919 -0.380012656343383 -0.157 -0.244 3213808 Ald1-H_000386 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D09 compound treatment -0.5 -0.512 -0.44 -0.2 -0.331 -0.18 -0.417 -0.423913476664919 -0.415279427031474 -0.598 -0.9486 3213810 Ald1-H_000387 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D10 compound treatment -0.357 -0.369 -0.32 -0.972 -1.1 -0.61 -0.054 -0.0609134766649187 -0.059672822593224 -0.5684 -0.8252 3213812 Ald1-H_000388 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D11 mock treatment 0.2 0.188 0.16 0.182 0.0512 0.03 -0.067 -0.0739134766649187 -0.0724080453417013 0.0674 0.3773 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D12 mock treatment 0.279 0.267 0.23 0.0 -0.131 -0.07 0.326 0.319086523335081 0.312587534669958 0.2706 0.6871 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D13 compound treatment -1.333 -1.34 -1.15 -0.375 -0.506 -0.28 -0.039 -0.0459134766649187 -0.0449783348065195 -0.8513 -0.7188 3213814 Ald1-H_000389 OC(=O)CCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D14 compound treatment -0.344 -0.356 -0.3 -0.273 -0.404 -0.22 -0.917 -0.923913476664919 -0.905095686588292 -0.8271 -0.8434 3213816 Ald1-H_000390 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D15 mock treatment -0.132 -0.144 -0.12 -1.176 -1.31 -0.72 -1.182 -1.18891347666492 -1.16469830415341 -1.1604 -0.8434 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D16 mock treatment -1.909 -1.92 -1.64 -0.789 -0.92 -0.51 -1.63 -1.63691347666492 -1.60357367271631 -2.1676 -0.922 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D17 compound treatment -0.308 -0.32 -0.27 0.0 -0.131 -0.07 -0.567 -0.573913476664919 -0.562224304898519 -0.5243 -0.833 3213818 Ald1-H_000391 OC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D18 compound treatment -0.424 -0.436 -0.37 -1.343 -1.47 -0.81 -0.133 -0.139913476664919 -0.137063791603201 -0.7646 -0.8438 3213820 Ald1-H_000392 OC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D19 compound treatment -0.861 -0.873 -0.75 -1.191 -1.32 -0.73 -1.296 -1.30291347666492 -1.27637641133236 -1.5896 -0.9639 3213822 Ald1-H_000393 OC(=O)CCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D20 compound treatment -1.12 -1.13 -0.97 -1.205 -1.34 -0.74 -1.381 -1.38791347666492 -1.35964517545702 -1.77 -0.9699 3213824 Ald1-H_000394 OC(=O)CCCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D21 compound treatment -1.115 -1.13 -0.96 -1.333 -1.46 -0.81 -1.778 -1.78491347666492 -1.74855928554513 -2.0329 -0.9437 3213826 Ald1-H_000395 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D22 compound treatment -1.444 -1.46 -1.24 -0.758 -0.889 -0.49 -1.2 -1.20691347666492 -1.18233168949745 -1.6849 -0.9435 3213828 Ald1-H_000396 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D23 compound treatment -0.97 -0.982 -0.84 -0.119 -0.25 -0.14 -1.833 -1.83991347666492 -1.80243907409638 -1.6051 -0.8053 3213830 Ald1-H_000397 OC(=O)CCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 D24 compound treatment 0.341 0.329 0.28 0.075 -0.0558 -0.03 0.28 0.273086523335081 0.26752443879073 0.2991 0.768 3213832 Ald1-H_000398 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E01 mock treatment 0.111 0.0991 0.08 -0.346 -0.477 -0.26 -0.389 -0.395913476664919 -0.387849716496292 -0.3271 -0.6865 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E02 mock treatment -0.161 -0.173 -0.15 -1.034 -1.16 -0.64 -0.762 -0.768913476664919 -0.753252646125678 -0.8919 -0.8903 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E03 compound treatment -0.968 -0.98 -0.84 -0.219 -0.35 -0.19 -0.87 -0.876913476664919 -0.859052958189951 -1.0913 -0.8979 3213834 Ald1-H_000399 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E04 compound treatment -1.594 -1.61 -1.37 -0.273 -0.404 -0.22 -0.833 -0.839913476664919 -0.822806554982746 -1.3967 -0.8641 3213836 Ald1-H_000400 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E05 compound treatment -0.683 -0.695 -0.59 0.069 -0.0618 -0.03 -0.571 -0.577913476664919 -0.566142834974974 -0.6896 -0.8396 3213838 Ald1-H_000401 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E06 compound treatment -1.0 -1.01 -0.87 -0.704 -0.835 -0.46 0.091 0.0840865233350813 0.0823738926782532 -0.7183 -0.73 3213840 Ald1-H_000402 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E07 compound treatment -0.733 -0.745 -0.64 -0.838 -0.969 -0.54 -1.913 -1.91991347666492 -1.88080967562547 -1.7627 -0.8571 3213842 Ald1-H_000403 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E08 compound treatment -0.143 -0.155 -0.13 -0.167 -0.298 -0.16 -1.577 -1.58391347666492 -1.55165314920329 -1.0673 -0.6816 3213844 Ald1-H_000404 OC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E09 mock treatment 0.226 0.214 0.18 0.161 0.0302 0.02 -0.37 -0.376913476664919 -0.369236698633133 -0.0978 -0.2372 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E10 mock treatment 0.032 0.0201 0.02 0.235 0.104 0.06 -0.36 -0.366913476664919 -0.359440373441997 -0.1643 -0.451 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E11 compound treatment -0.745 -0.757 -0.65 -1.308 -1.44 -0.8 -1.321 -1.32791347666492 -1.3008672243102 -1.5838 -0.9562 3213846 Ald1-H_000405 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E12 compound treatment -1.771 -1.78 -1.52 -0.312 -0.443 -0.24 -1.828 -1.83491347666492 -1.79754091150081 -2.0593 -0.869 3213848 Ald1-H_000406 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E13 compound treatment -1.783 -1.79 -1.53 -1.889 -2.02 -1.12 -1.158 -1.16491347666492 -1.14118712369468 -2.1894 -0.9887 3213850 Ald1-H_000407 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E14 compound treatment -1.032 -1.04 -0.89 -0.405 -0.536 -0.3 -1.091 -1.09791347666492 -1.07555174491406 -1.3073 -0.915 3213852 Ald1-H_000408 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E15 compound treatment -1.5 -1.51 -1.29 -1.852 -1.98 -1.1 -0.409 -0.415913476664919 -0.407442366878565 -1.6143 -0.9262 3213854 Ald1-H_000409 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E16 compound treatment -0.906 -0.918 -0.78 0.342 0.211 0.12 -0.72 -0.726913476664919 -0.712108080322906 -0.7969 -0.7474 3213856 Ald1-H_000410 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E17 mock treatment -0.538 -0.55 -0.47 0.0 -0.131 -0.07 -0.136 -0.142913476664919 -0.140002689160542 -0.394 -0.7946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E18 mock treatment -0.458 -0.47 -0.4 0.143 0.0122 0.01 0.19 0.183086523335081 0.179357512070503 -0.1245 -0.283 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E19 compound treatment 0.067 0.0551 0.05 -0.839 -0.97 -0.54 -0.25 -0.256913476664919 -0.251680796339497 -0.4275 -0.7198 3213858 Ald1-H_000411 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E20 compound treatment 0.214 0.202 0.17 -1.207 -1.34 -0.74 -0.778 -0.784913476664919 -0.768926766431496 -0.771 -0.7135 3213860 Ald1-H_000412 OC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E21 compound treatment 0.321 0.309 0.26 0.571 0.44 0.24 0.138 0.131086523335081 0.128416621076594 0.3672 0.9625 3213862 Ald1-H_000413 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E22 compound treatment -0.419 -0.431 -0.37 0.0 -0.131 -0.07 0.115 0.108086523335081 0.10588507313698 -0.1933 -0.4956 3213864 Ald1-H_000414 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E23 compound treatment -2.25 -2.26 -1.93 -0.42 -0.551 -0.3 -1.138 -1.14491347666492 -1.12159447331241 -1.9399 -0.8598 3213866 Ald1-H_000415 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 E24 compound treatment 0.216 0.204 0.17 0.419 0.288 0.16 -0.034 -0.0409134766649187 -0.0400801722109513 0.1696 0.7076 3213868 Ald1-H_000416 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F01 mock treatment -0.709 -0.721 -0.62 0.167 0.0362 0.02 -0.593 -0.599913476664919 -0.587694750395474 -0.6836 -0.8025 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F02 mock treatment 0.414 0.402 0.34 0.462 0.331 0.18 -0.227 -0.233913476664919 -0.229149248399883 0.1719 0.3804 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F03 compound treatment -0.179 -0.191 -0.16 -1.0 -1.13 -0.62 -0.138 -0.144913476664919 -0.141961954198769 -0.537 -0.812 3213870 Ald1-H_000417 OC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F04 compound treatment -2.143 -2.15 -1.84 -1.091 -1.22 -0.68 0.033 0.0260865233350813 0.0255552065696623 -1.4389 -0.7332 3213872 Ald1-H_000418 OC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F05 compound treatment 0.645 0.633 0.54 -0.342 -0.473 -0.26 0.207 0.200086523335081 0.196011264895435 0.2749 0.4347 3213874 Ald1-H_000419 OC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F06 compound treatment -1.808 -1.82 -1.56 0.194 0.0632 0.03 -0.033 -0.0399134766649187 -0.0391005396918377 -0.9009 -0.5786 3213876 Ald1-H_000420 OC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F07 compound treatment 0.0 -0.0119 -0.01 -0.811 -0.942 -0.52 -1.654 -1.66091347666492 -1.62708485317504 -1.2458 -0.7292 3213878 Ald1-H_000421 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F08 compound treatment -0.452 -0.464 -0.4 -1.485 -1.62 -0.89 -0.862 -0.868913476664919 -0.851215898037042 -1.236 -0.9538 3213880 Ald1-H_000422 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F09 mock treatment -0.088 -0.0999 -0.09 0.243 0.112 0.06 0.563 0.556086523335081 0.544760441699889 0.301 0.5425 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F10 mock treatment 0.069 0.0571 0.05 -0.059 -0.19 -0.1 -0.87 -0.876913476664919 -0.859052958189951 -0.5283 -0.6095 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F11 compound treatment -0.045 -0.0569 -0.05 -0.553 -0.684 -0.38 -1.0 -1.00691347666492 -0.986405185674724 -0.8158 -0.7714 3213882 Ald1-H_000423 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F12 compound treatment -0.548 -0.56 -0.48 0.182 0.0512 0.03 0.13 0.123086523335081 0.120579560923685 -0.1904 -0.3851 3213884 Ald1-H_000424 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F13 compound treatment -1.455 -1.47 -1.25 -1.818 -1.95 -1.08 -1.64 -1.64691347666492 -1.61336999790745 -2.2774 -0.9859 3213886 Ald1-H_000425 OC(=O)CCCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F14 compound treatment -0.515 -0.527 -0.45 -0.154 -0.285 -0.16 -1.615 -1.62191347666492 -1.58887918492961 -1.2683 -0.7645 3213888 Ald1-H_000426 OC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F15 compound treatment -1.25 -1.26 -1.08 -0.371 -0.502 -0.28 -0.929 -0.935913476664919 -0.916851276817656 -1.3124 -0.9096 3213890 Ald1-H_000427 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F16 compound treatment -1.562 -1.57 -1.35 -1.703 -1.83 -1.01 -1.0 -1.00691347666492 -0.986405185674724 -1.9316 -0.9894 3213892 Ald1-H_000428 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F17 mock treatment -0.667 -0.679 -0.58 0.406 0.275 0.15 0.32 0.313086523335081 0.306709739555276 -0.0703 -0.1043 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F18 mock treatment 0.111 0.0991 0.08 0.303 0.172 0.1 -0.8 -0.806913476664919 -0.790478681851996 -0.3525 -0.4403 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F19 compound treatment -0.19 -0.202 -0.17 -0.5 -0.631 -0.35 -1.357 -1.36391347666492 -1.33613399499829 -1.0723 -0.7706 3213894 Ald1-H_000429 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F20 compound treatment -0.724 -0.736 -0.63 -1.028 -1.16 -0.64 -1.542 -1.54891347666492 -1.51736601103431 -1.6091 -0.9127 3213896 Ald1-H_000430 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F21 compound treatment -1.476 -1.49 -1.27 -0.579 -0.71 -0.39 -0.852 -0.858913476664919 -0.841419572845906 -1.4468 -0.9186 3213898 Ald1-H_000431 CCCCCCC/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F22 compound treatment -0.647 -0.659 -0.56 -0.455 -0.586 -0.32 -0.704 -0.710913476664919 -0.696433960017087 -0.9143 -0.9599 3213900 Ald1-H_000432 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F23 compound treatment -0.179 -0.191 -0.16 -0.071 -0.202 -0.11 -2.043 -2.04991347666492 -2.00816190311025 -1.318 -0.6532 3213902 Ald1-H_000433 OC(=O)CCCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 F24 compound treatment -1.788 -1.8 -1.54 -0.5 -0.631 -0.35 -0.378 -0.384913476664919 -0.377073758786042 -1.3075 -0.8059 3213904 Ald1-H_000434 OC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G01 compound treatment -1.25 -1.26 -1.08 -0.286 -0.417 -0.23 -1.429 -1.43591347666492 -1.40666753637447 -1.5681 -0.8771 3213906 Ald1-H_000435 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G02 compound treatment -2.1 -2.11 -1.81 -1.25 -1.38 -0.76 -0.472 -0.478913476664919 -0.469159215582724 -1.754 -0.8701 3213908 Ald1-H_000436 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G03 mock treatment -0.433 -0.445 -0.38 0.226 0.0952 0.05 -0.259 -0.265913476664919 -0.260497489011519 -0.3397 -0.732 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G04 mock treatment -0.118 -0.13 -0.11 0.103 -0.0278 -0.02 -0.519 -0.525913476664919 -0.515201943981065 -0.3704 -0.7026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G05 compound treatment 0.061 0.0491 0.04 -0.171 -0.302 -0.17 -1.393 -1.39991347666492 -1.37140076568638 -0.8638 -0.625 3213910 Ald1-H_000437 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G06 compound treatment -1.207 -1.22 -1.04 -2.194 -2.32 -1.28 -0.867 -0.873913476664919 -0.85611406063261 -1.8378 -0.9866 3213912 Ald1-H_000438 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G07 compound treatment 0.419 0.407 0.35 0.3 0.169 0.09 -0.607 -0.613913476664919 -0.601409605663065 -0.0922 -0.1316 3213914 Ald1-H_000439 OC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G08 compound treatment -0.5 -0.512 -0.44 17.4 17.3 1.16 -1.308 -1.31491347666492 -1.28813200156172 -0.3294 -0.1845 3213916 Ald1-H_000440 OC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G09 compound treatment -0.806 -0.818 -0.7 -1.148 -1.28 -0.71 -0.385 -0.391913476664919 -0.383931186419838 -1.0335 -0.9696 3213918 Ald1-H_000441 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G10 compound treatment -0.647 -0.659 -0.56 -0.724 -0.855 -0.47 -0.958 -0.964913476664919 -0.945260619871951 -1.1438 -0.9551 3213920 Ald1-H_000442 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G11 compound treatment -0.654 -0.666 -0.57 -0.804 -0.935 -0.52 -0.905 -0.911913476664919 -0.893340096358928 -1.1428 -0.9696 3213922 Ald1-H_000443 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G12 compound treatment -1.083 -1.09 -0.94 -1.098 -1.23 -0.68 -1.175 -1.18191347666492 -1.15784087651961 -1.6011 -0.9783 3213923 Ald1-H_000444 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G13 compound treatment -0.778 -0.79 -0.68 -2.533 -2.66 -1.47 -0.937 -0.943913476664919 -0.924688336970565 -1.7737 -0.9511 3213924 Ald1-H_000445 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G14 compound treatment -0.982 -0.994 -0.85 -1.057 -1.19 -0.66 -2.179 -2.18591347666492 -2.1413919257097 -2.106 -0.8791 3213926 Ald1-H_000446 OC(=O)CCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G15 compound treatment -1.871 -1.88 -1.61 0.2 0.0692 0.04 -1.37 -1.37691347666492 -1.34886921774677 -1.6862 -0.8027 3213928 Ald1-H_000447 OC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G16 compound treatment -1.394 -1.41 -1.2 -0.592 -0.723 -0.4 -1.043 -1.04991347666492 -1.02852938399661 -1.5185 -0.9306 3213930 Ald1-H_000448 OC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G17 compound treatment -0.257 -0.269 -0.23 0.139 0.00819 0.0 -0.206 -0.212913476664919 -0.208576965498497 -0.2505 -0.807 3213932 Ald1-H_000449 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G18 compound treatment -1.931 -1.94 -1.66 -1.244 -1.37 -0.76 -0.677 -0.683913476664919 -0.669983882001019 -1.7846 -0.9172 3213934 Ald1-H_000450 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G19 mock treatment 0.0 -0.0119 -0.01 -0.138 -0.269 -0.15 0.25 0.243086523335081 0.238135463217321 0.0459 0.1633 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G20 mock treatment 0.05 0.0381 0.03 0.355 0.224 0.12 -0.536 -0.542913476664919 -0.531855696805997 -0.2167 -0.3961 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G21 compound treatment -0.179 -0.191 -0.16 0.029 -0.102 -0.06 -0.462 -0.468913476664919 -0.459362890391588 -0.3919 -0.7987 3213936 Ald1-H_000451 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G22 compound treatment -0.519 -0.531 -0.45 -0.744 -0.875 -0.48 -0.913 -0.919913476664919 -0.901177156511837 -1.0615 -0.9487 3213938 Ald1-H_000452 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G23 compound treatment -0.829 -0.841 -0.72 -1.205 -1.34 -0.74 -0.969 -0.975913476664919 -0.956036577582201 -1.3933 -0.9912 3213940 Ald1-H_000453 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 G24 compound treatment -1.676 -1.69 -1.44 -1.286 -1.42 -0.78 -1.316 -1.32291347666492 -1.29596906171463 -2.0336 -0.9722 3213942 Ald1-H_000454 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H01 compound treatment -1.514 -1.53 -1.3 -0.624 -0.755 -0.42 -0.324 -0.330913476664919 -0.324173602753906 -1.1813 -0.8392 3213944 Ald1-H_000455 OC(=O)CCCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H02 compound treatment -2.037 -2.05 -1.75 -0.483 -0.614 -0.34 -1.762 -1.76891347666492 -1.73288516523931 -2.2078 -0.8876 3213946 Ald1-H_000456 OC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H03 mock treatment -0.139 -0.151 -0.13 -0.222 -0.353 -0.19 -0.065 -0.0719134766649187 -0.070448780303474 -0.2277 -0.9326 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H04 mock treatment -0.452 -0.464 -0.4 -0.2 -0.331 -0.18 -0.893 -0.899913476664919 -0.881584506129565 -0.8435 -0.8574 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H05 compound treatment -0.029 -0.0409 -0.03 0.432 0.301 0.17 -0.483 -0.489913476664919 -0.479935173292974 -0.2012 -0.3951 3213948 Ald1-H_000457 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H06 compound treatment 0.222 0.21 0.18 -0.581 -0.712 -0.39 -0.276 -0.282913476664919 -0.277151241836451 -0.2834 -0.5517 3213950 Ald1-H_000458 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H07 compound treatment -0.968 -0.98 -0.84 -0.955 -1.09 -0.6 -1.433 -1.43991347666492 -1.41058606645093 -1.6446 -0.9414 3213952 Ald1-H_000459 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H08 compound treatment -0.846 -0.858 -0.73 -1.0 -1.13 -0.62 -0.773 -0.779913476664919 -0.764028603835928 -1.2254 -0.9965 3213954 Ald1-H_000460 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H09 compound treatment -1.519 -1.53 -1.31 -1.615 -1.75 -0.96 -1.871 -1.87791347666492 -1.8396651098227 -2.3749 -0.9672 3213956 Ald1-H_000461 OC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H10 compound treatment -1.52 -1.53 -1.31 -0.543 -0.674 -0.37 -1.0 -1.00691347666492 -0.986405185674724 -1.5407 -0.9163 3213958 Ald1-H_000462 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H11 compound treatment -2.036 -2.05 -1.75 -2.351 -2.48 -1.37 -1.187 -1.19391347666492 -1.16959646674897 -2.4781 -0.9861 3213960 Ald1-H_000463 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H12 compound treatment -1.31 -1.32 -1.13 -0.42 -0.551 -0.3 -0.622 -0.628913476664919 -0.616104093449769 -1.184 -0.8951 3213962 Ald1-H_000464 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H13 compound treatment -1.633 -1.64 -1.41 -0.062 -0.193 -0.11 -0.338 -0.344913476664919 -0.337888458021497 -1.0686 -0.7368 3213964 Ald1-H_000465 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H14 compound treatment -1.786 -1.8 -1.54 -0.968 -1.1 -0.61 -1.917 -1.92391347666492 -1.88472820570193 -2.3263 -0.928 3213966 Ald1-H_000466 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H15 compound treatment -1.545 -1.56 -1.33 -0.929 -1.06 -0.59 -0.78 -0.786913476664919 -0.770886031469724 -1.5518 -0.9427 3213968 Ald1-H_000467 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H16 compound treatment -2.033 -2.04 -1.75 -0.756 -0.887 -0.49 -0.6 -0.606913476664919 -0.594552178029269 -1.6357 -0.8561 3213970 Ald1-H_000468 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H17 compound treatment -1.459 -1.47 -1.26 -0.64 -0.771 -0.43 -1.412 -1.41891347666492 -1.39001378354954 -1.7746 -0.9231 3213972 Ald1-H_000469 CC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H18 compound treatment -1.333 -1.34 -1.15 -1.281 -1.41 -0.78 -0.515 -0.521913476664919 -0.51128341390461 -1.4096 -0.9519 3213974 Ald1-H_000470 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H19 mock treatment -1.269 -1.28 -1.1 -0.579 -0.71 -0.39 -1.0 -1.00691347666492 -0.986405185674724 -1.4283 -0.9364 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H20 mock treatment -1.32 -1.33 -1.14 -0.743 -0.874 -0.48 -0.364 -0.370913476664919 -0.363358903518451 -1.1461 -0.889 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H21 compound treatment -1.154 -1.17 -1.0 -0.226 -0.357 -0.2 -0.158 -0.164913476664919 -0.161554604581042 -0.7827 -0.7606 3213976 Ald1-H_000471 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H22 compound treatment 0.542 0.53 0.45 0.195 0.0642 0.04 0.0 -0.00691347666491874 -0.00677266656108768 0.2783 0.612 3213978 Ald1-H_000472 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H23 compound treatment -1.111 -1.12 -0.96 -1.182 -1.31 -0.73 -1.167 -1.17391347666492 -1.1500038163667 -1.6372 -0.9835 3213980 Ald1-H_000473 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 H24 compound treatment 0.105 0.0931 0.08 -0.023 -0.154 -0.09 -0.167 -0.173913476664919 -0.170371297253065 -0.1015 -0.4916 3213982 Ald1-H_000474 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I01 compound treatment -1.348 -1.36 -1.16 -0.929 -1.06 -0.59 -0.842 -0.848913476664919 -0.831623247654769 -1.4896 -0.9642 3213984 Ald1-H_000475 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)O)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I02 compound treatment 0.25 0.238 0.2 -1.069 -1.2 -0.66 -0.696 -0.702913476664919 -0.688596899864178 -0.6628 -0.6782 3213986 Ald1-H_000476 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)O)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I03 compound treatment -1.25 -1.26 -1.08 -0.382 -0.513 -0.28 -0.455 -0.461913476664919 -0.452505462757792 -1.0478 -0.8704 3213988 Ald1-H_000477 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I04 compound treatment -1.515 -1.53 -1.31 -0.125 -0.256 -0.14 -0.808 -0.814913476664919 -0.798315742004906 -1.2963 -0.8435 3213990 Ald1-H_000478 OC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I05 mock treatment 0.125 0.113 0.1 0.353 0.222 0.12 0.391 0.384086523335081 0.376263648412344 0.344 0.8442 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I06 mock treatment -0.346 -0.358 -0.31 -0.5 -0.631 -0.35 0.409 0.402086523335081 0.393897033756389 -0.1505 -0.2474 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I07 compound treatment -0.324 -0.336 -0.29 -0.61 -0.741 -0.41 -1.214 -1.22091347666492 -1.19604654476504 -1.0927 -0.8429 3213992 Ald1-H_000479 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I08 compound treatment -0.4 -0.412 -0.35 0.0 -0.131 -0.07 -0.586 -0.592913476664919 -0.580837322761678 -0.5804 -0.8497 3213994 Ald1-H_000480 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I09 compound treatment -1.03 -1.04 -0.89 -0.881 -1.01 -0.56 -0.864 -0.870913476664919 -0.853175163075269 -1.3298 -0.9819 3213996 Ald1-H_000481 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I10 compound treatment -1.176 -1.19 -1.02 -0.279 -0.41 -0.23 -2.0 -2.00691347666492 -1.96603770478836 -1.8523 -0.8327 3213998 Ald1-H_000482 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I11 compound treatment -1.212 -1.22 -1.05 -1.1 -1.23 -0.68 -1.258 -1.26491347666492 -1.23915037560604 -1.7123 -0.9736 3214000 Ald1-H_000483 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I12 compound treatment -1.854 -1.87 -1.6 -0.65 -0.781 -0.43 -0.967 -0.973913476664919 -0.954077312543974 -1.7211 -0.9019 3214002 Ald1-H_000484 OC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I13 compound treatment -1.478 -1.49 -1.27 -1.667 -1.8 -0.99 -0.684 -0.690913476664919 -0.676841309634815 -1.6999 -0.9705 3214004 Ald1-H_000485 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I14 compound treatment -1.393 -1.4 -1.2 -0.758 -0.889 -0.49 -0.923 -0.929913476664919 -0.910973481702974 -1.5031 -0.948 3214006 Ald1-H_000486 OC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I15 compound treatment -0.481 -0.493 -0.42 -0.4 -0.531 -0.29 -0.048 -0.0549134766649187 -0.0537950274785422 -0.4437 -0.8595 3214008 Ald1-H_000487 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I16 compound treatment -0.488 -0.5 -0.43 0.05 -0.0808 -0.04 -0.615 -0.621913476664919 -0.609246665815974 -0.6243 -0.8374 3214010 Ald1-H_000488 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I17 compound treatment -1.138 -1.15 -0.98 -1.152 -1.28 -0.71 -1.364 -1.37091347666492 -1.34299142263209 -1.7523 -0.9686 3214012 Ald1-H_000489 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I18 compound treatment -1.607 -1.62 -1.38 -0.147 -0.278 -0.15 -0.792 -0.798913476664919 -0.782641621699087 -1.3397 -0.8386 3214014 Ald1-H_000490 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I19 compound treatment -1.257 -1.27 -1.08 -1.05 -1.18 -0.65 -1.516 -1.52291347666492 -1.49189556553736 -1.8645 -0.9529 3214016 Ald1-H_000491 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I20 compound treatment -0.837 -0.849 -0.73 -1.194 -1.32 -0.73 -1.303 -1.30991347666492 -1.28323383896616 -1.5826 -0.9615 3214018 Ald1-H_000492 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I21 mock treatment -0.5 -0.512 -0.44 0.034 -0.0968 -0.05 -0.269 -0.275913476664919 -0.270293814202656 -0.4396 -0.8501 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I22 mock treatment -0.63 -0.642 -0.55 -0.031 -0.162 -0.09 0.0 -0.00691347666491874 -0.00677266656108768 -0.3724 -0.6697 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I23 compound treatment -1.591 -1.6 -1.37 -0.328 -0.459 -0.25 -0.103 -0.109913476664919 -0.107674816029792 -0.9999 -0.7152 3214020 Ald1-H_000493 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 I24 compound treatment -0.657 -0.669 -0.57 -0.1 -0.231 -0.13 -0.87 -0.876913476664919 -0.859052958189951 -0.8998 -0.8653 3214022 Ald1-H_000494 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J01 compound treatment -1.407 -1.42 -1.21 -1.375 -1.51 -0.83 -0.222 -0.228913476664919 -0.224251085804315 -1.3104 -0.8805 3214024 Ald1-H_000495 OC(=O)CCCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J02 compound treatment -1.429 -1.44 -1.23 -0.727 -0.858 -0.47 -0.864 -0.870913476664919 -0.853175163075269 -1.4776 -0.9401 3214025 Ald1-H_000496 OC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J03 compound treatment -0.786 -0.798 -0.68 -1.111 -1.24 -0.69 -0.679 -0.685913476664919 -0.671943147039247 -1.1781 -1.0 3214026 Ald1-H_000497 OC(=O)CCCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J04 compound treatment -1.029 -1.04 -0.89 -0.357 -0.488 -0.27 -0.893 -0.899913476664919 -0.881584506129565 -1.1785 -0.9197 3214027 Ald1-H_000498 OC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J05 mock treatment -0.964 -0.976 -0.83 0.219 0.0882 0.05 -0.087 -0.0939134766649187 -0.092000695723974 -0.5067 -0.6026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J06 mock treatment -1.348 -1.36 -1.16 0.152 0.0212 0.01 -0.4 -0.406913476664919 -0.398625674206542 -0.8947 -0.7278 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J07 compound treatment -0.63 -0.642 -0.55 -1.525 -1.66 -0.92 -1.923 -1.92991347666492 -1.89060600081661 -1.9367 -0.8921 3214028 Ald1-H_000499 OC(=O)CCCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J08 compound treatment -0.12 -0.132 -0.11 -0.051 -0.182 -0.1 -1.154 -1.16091347666492 -1.13726859361822 -0.7797 -0.6796 3214029 Ald1-H_000500 OC(=O)CCCCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J09 mock treatment 0.034 0.0221 0.02 0.133 0.00219 0.0 -0.097 -0.103913476664919 -0.10179702091511 -0.0471 -0.4553 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J10 mock treatment 0.344 0.332 0.28 0.237 0.106 0.06 0.13 0.123086523335081 0.120579560923685 0.2675 0.8516 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J11 compound treatment 0.081 0.0691 0.06 0.378 0.247 0.14 0.077 0.0700865233350813 0.0686590374106623 0.1526 0.9312 3214030 Ald1-H_000501 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J12 compound treatment -0.16 -0.172 -0.15 -0.331 -0.462 -0.26 0.238 0.231086523335081 0.226379872987958 -0.1015 -0.2732 3214032 Ald1-H_000502 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J13 compound treatment -1.344 -1.36 -1.16 -0.5 -0.631 -0.35 -0.964 -0.970913476664919 -0.951138414986633 -1.4198 -0.9222 3214034 Ald1-H_000503 OC(=O)CCCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J14 compound treatment -0.769 -0.781 -0.67 -0.636 -0.767 -0.42 -1.364 -1.37091347666492 -1.34299142263209 -1.4055 -0.9018 3214036 Ald1-H_000504 OC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J15 compound treatment -1.833 -1.84 -1.58 0.077 -0.0538 -0.03 -1.069 -1.07591347666492 -1.05399982949356 -1.5365 -0.8098 3214038 Ald1-H_000505 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J16 compound treatment -1.625 -1.64 -1.4 -0.667 -0.798 -0.44 -1.08 -1.08691347666492 -1.06477578720381 -1.6774 -0.9252 3214040 Ald1-H_000506 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J17 compound treatment -0.885 -0.897 -0.77 0.059 -0.0718 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 -0.4696 -0.6115 3214042 Ald1-H_000507 OC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J18 compound treatment -0.37 -0.382 -0.33 0.086 -0.0448 -0.02 -1.12 -1.12691347666492 -1.10396108796836 -0.8402 -0.7296 3214044 Ald1-H_000508 OC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J19 mock treatment 0.296 0.284 0.24 -1.394 -1.52 -0.84 -0.538 -0.544913476664919 -0.533814961844224 -0.6544 -0.6374 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J20 mock treatment -0.458 -0.47 -0.4 -0.5 -0.631 -0.35 -0.593 -0.599913476664919 -0.587694750395474 -0.7725 -0.9746 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J21 mock treatment -0.808 -0.82 -0.7 0.233 0.102 0.06 0.207 0.200086523335081 0.196011264895435 -0.259 -0.3547 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J22 mock treatment 0.179 0.167 0.14 0.229 0.0982 0.05 0.057 0.0500865233350813 0.0490663870283896 0.1422 0.8855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J23 mock treatment -0.057 -0.0689 -0.06 0.125 -0.00581 0.0 -0.2 -0.206913476664919 -0.202699170383815 -0.1529 -0.7242 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 J24 mock treatment -0.083 -0.0949 -0.08 0.095 -0.0358 -0.02 0.179 0.172086523335081 0.168581554360253 0.0391 0.2077 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K01 compound treatment -0.353 -0.365 -0.31 -1.105 -1.24 -0.68 -1.5 -1.50691347666492 -1.47622144523154 -1.4267 -0.8614 3214046 Ald1-H_000509 COc1cccc(OC)c1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K02 compound treatment -1.429 -1.44 -1.23 -1.091 -1.22 -0.68 -0.697 -0.703913476664919 -0.689576532383292 -1.4993 -0.958 3214048 Ald1-H_000510 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K03 compound treatment -0.225 -0.237 -0.2 0.5 0.369 0.2 -1.423 -1.42991347666492 -1.40078974125979 -0.8079 -0.565 3214050 Ald1-H_000511 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K04 compound treatment -1.545 -1.56 -1.33 -0.432 -0.563 -0.31 -0.586 -0.592913476664919 -0.580837322761678 -1.2835 -0.8641 3214052 Ald1-H_000512 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K05 compound treatment 0.094 0.0821 0.07 0.357 0.226 0.12 -0.437 -0.443913476664919 -0.434872077413747 -0.1384 -0.3022 3214054 Ald1-H_000513 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K06 compound treatment -1.258 -1.27 -1.09 -1.381 -1.51 -0.84 -0.774 -0.780913476664919 -0.765008236355042 -1.551 -0.9884 3214056 Ald1-H_000514 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K07 mock treatment -0.893 -0.905 -0.77 -0.4 -0.531 -0.29 0.1 0.0930865233350813 0.0911905853502759 -0.5634 -0.6768 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K08 mock treatment 0.412 0.4 0.34 -0.613 -0.744 -0.41 -0.304 -0.310913476664919 -0.304580952371633 -0.2156 -0.3504 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K09 compound treatment -1.433 -1.44 -1.24 -1.437 -1.57 -0.87 -1.053 -1.05991347666492 -1.03832570918775 -1.813 -0.9898 3214058 Ald1-H_000515 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)O)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K10 compound treatment -1.182 -1.19 -1.02 -0.942 -1.07 -0.59 -1.057 -1.06391347666492 -1.0422442392642 -1.5334 -0.9737 3214060 Ald1-H_000516 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)O)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K11 compound treatment -0.276 -0.288 -0.25 -0.697 -0.828 -0.46 -0.31 -0.316913476664919 -0.310458747486315 -0.5855 -0.9674 3214062 Ald1-H_000517 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)O)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K12 compound treatment -0.8 -0.812 -0.69 0.268 0.137 0.08 -0.879 -0.885913476664919 -0.867869650861974 -0.8581 -0.7703 3214064 Ald1-H_000518 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)O)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K13 compound treatment -1.125 -1.14 -0.97 -0.735 -0.866 -0.48 -0.969 -0.975913476664919 -0.956036577582201 -1.3895 -0.9616 3214066 Ald1-H_000519 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K14 compound treatment -1.828 -1.84 -1.57 -0.833 -0.964 -0.53 -0.187 -0.193913476664919 -0.189963947635338 -1.3255 -0.7929 3214068 Ald1-H_000520 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K15 mock treatment 0.4 0.388 0.33 0.2 0.0692 0.04 -0.12 -0.126913476664919 -0.124328568854724 0.1419 0.3981 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K16 mock treatment -0.571 -0.583 -0.5 0.189 0.0582 0.03 -0.893 -0.899913476664919 -0.881584506129565 -0.7782 -0.768 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K17 compound treatment -0.25 -0.262 -0.22 -0.4 -0.531 -0.29 -0.63 -0.636913476664919 -0.623941153602678 -0.6589 -0.9089 3214070 Ald1-H_000521 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K18 compound treatment -1.571 -1.58 -1.35 -1.286 -1.42 -0.78 -1.5 -1.50691347666492 -1.47622144523154 -2.0858 -0.97 3214072 Ald1-H_000522 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K19 compound treatment -0.15 -0.162 -0.14 -0.27 -0.401 -0.22 -0.633 -0.639913476664919 -0.626880051160019 -0.5697 -0.8389 3214074 Ald1-H_000523 OC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K20 compound treatment -0.4 -0.412 -0.35 -0.909 -1.04 -0.57 -1.043 -1.04991347666492 -1.02852938399661 -1.1289 -0.9181 3214076 Ald1-H_000524 OC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K21 compound treatment -1.0 -1.01 -0.87 -0.273 -0.404 -0.22 -0.154 -0.160913476664919 -0.157636074504588 -0.7194 -0.7929 3214078 Ald1-H_000525 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K22 compound treatment -0.64 -0.652 -0.56 -1.8 -1.93 -1.07 -0.875 -0.881913476664919 -0.863951120785519 -1.4367 -0.9696 3214080 Ald1-H_000526 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K23 mock treatment -0.333 -0.345 -0.29 -0.171 -0.302 -0.17 -0.56 -0.566913476664919 -0.555366877264724 -0.5872 -0.9026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 K24 mock treatment -0.529 -0.541 -0.46 -0.649 -0.78 -0.43 -1.265 -1.27191347666492 -1.24600780323984 -1.2352 -0.8841 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L01 mock treatment 0.532 0.52 0.44 0.615 0.484 0.27 0.393 0.386086523335081 0.378222913450571 0.6296 0.9804 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L02 mock treatment -0.586 -0.598 -0.51 -0.714 -0.845 -0.47 0.333 0.326086523335081 0.319444962303753 -0.3803 -0.4987 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L03 mock treatment -1.412 -1.42 -1.22 -0.838 -0.969 -0.54 -0.545 -0.551913476664919 -0.540672389478019 -1.3242 -0.9223 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L04 mock treatment -1.828 -1.84 -1.57 0.344 0.213 0.12 -0.516 -0.522913476664919 -0.512263046423724 -1.136 -0.6849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L05 mock treatment -0.156 -0.168 -0.14 0.0 -0.131 -0.07 -0.4 -0.406913476664919 -0.398625674206542 -0.3548 -0.8254 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L06 mock treatment 0.481 0.469 0.4 0.0 -0.131 -0.07 -0.423 -0.429913476664919 -0.421157222146156 -0.0533 -0.0909 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L07 mock treatment -0.192 -0.204 -0.17 0.03 -0.101 -0.06 -0.783 -0.789913476664919 -0.773824929027065 -0.5796 -0.7289 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L08 mock treatment -1.185 -1.2 -1.02 -0.412 -0.543 -0.3 -0.806 -0.812913476664919 -0.796356476966678 -1.2238 -0.9195 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L09 mock treatment -0.667 -0.679 -0.58 0.421 0.29 0.16 -0.028 -0.0349134766649187 -0.0342023770962695 -0.2623 -0.4349 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L10 mock treatment 36.533 36.5 1.91 -1.129 -1.26 -0.7 0.429 0.422086523335081 0.413489684138662 0.9417 0.4532 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L11 mock treatment -0.059 -0.0709 -0.06 0.136 0.00519 0.0 0.057 0.0500865233350813 0.0490663870283896 -0.005 -0.0641 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L12 mock treatment 0.189 0.177 0.15 -0.735 -0.866 -0.48 -0.619 -0.625913476664919 -0.613165195892428 -0.5428 -0.685 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L13 mock treatment -0.475 -0.487 -0.42 -0.385 -0.516 -0.29 0.194 0.187086523335081 0.183276042146958 -0.2991 -0.5572 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L14 mock treatment -0.32 -0.332 -0.28 -0.027 -0.158 -0.09 0.074 0.0670865233350813 0.0657201398533214 -0.1762 -0.5796 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L15 mock treatment -1.483 -1.49 -1.28 -0.455 -0.586 -0.32 0.091 0.0840865233350813 0.0823738926782532 -0.8773 -0.6641 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L16 mock treatment -0.071 -0.0829 -0.07 -0.132 -0.263 -0.15 -1.25 -1.25691347666492 -1.23131331545313 -0.8357 -0.6729 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L17 compound treatment -0.143 -0.155 -0.13 -0.186 -0.317 -0.18 -0.167 -0.173913476664919 -0.170371297253065 -0.2759 -0.9929 3214082 Ald1-H_000527 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L18 compound treatment -1.25 -1.26 -1.08 -0.324 -0.455 -0.25 -0.931 -0.937913476664919 -0.918810541855883 -1.2986 -0.9022 3214084 Ald1-H_000528 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L19 compound treatment -0.556 -0.568 -0.49 -0.8 -0.931 -0.51 -1.63 -1.63691347666492 -1.60357367271631 -1.5032 -0.8576 3214086 Ald1-H_000529 OC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L20 compound treatment 0.121 0.109 0.09 0.5 0.369 0.2 0.0 -0.00691347666491874 -0.00677266656108768 0.1678 0.7474 3214088 Ald1-H_000530 OC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L21 compound treatment 0.0 -0.0119 -0.01 -0.575 -0.706 -0.39 -0.241 -0.247913476664919 -0.242864103667474 -0.3713 -0.8078 3214090 Ald1-H_000531 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L22 compound treatment 0.542 0.53 0.45 -0.906 -1.04 -0.57 -0.622 -0.628913476664919 -0.616104093449769 -0.4248 -0.4445 3214092 Ald1-H_000532 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L23 mock treatment -0.765 -0.777 -0.66 0.139 0.00819 0.0 -0.278 -0.284913476664919 -0.279110506874679 -0.5421 -0.7523 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 L24 mock treatment 0.081 0.0691 0.06 0.049 -0.0818 -0.05 -0.894 -0.900913476664919 -0.882564138648678 -0.5015 -0.5662 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M01 compound treatment -1.038 -1.05 -0.9 -1.222 -1.35 -0.75 -0.545 -0.551913476664919 -0.540672389478019 -1.2621 -0.9804 3214094 Ald1-H_000533 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M02 compound treatment -1.769 -1.78 -1.52 -0.452 -0.583 -0.32 -0.87 -0.876913476664919 -0.859052958189951 -1.5611 -0.8781 3214096 Ald1-H_000534 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M03 compound treatment 0.2 0.188 0.16 0.0 -0.131 -0.07 0.19 0.183086523335081 0.179357512070503 0.1547 0.615 3214098 Ald1-H_000535 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M04 compound treatment 4.231 4.22 1.44 0.308 0.177 0.1 -1.56 -1.56691347666492 -1.53499939637836 0.0045 0.0021 3214100 Ald1-H_000536 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M05 compound treatment -0.179 -0.191 -0.16 -1.323 -1.45 -0.8 -0.727 -0.733913476664919 -0.718965507956701 -0.9732 -0.8925 3214102 Ald1-H_000537 OC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M06 compound treatment -1.655 -1.67 -1.43 -0.125 -0.256 -0.14 -0.875 -0.881913476664919 -0.863951120785519 -1.4033 -0.839 3214104 Ald1-H_000538 OC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M07 compound treatment -0.968 -0.98 -0.84 -0.75 -0.881 -0.49 -0.96 -0.966913476664919 -0.947219884910178 -1.3117 -0.968 3214106 Ald1-H_000539 OC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M08 compound treatment -0.706 -0.718 -0.61 -0.765 -0.896 -0.5 -0.833 -0.839913476664919 -0.822806554982746 -1.1153 -0.9786 3214108 Ald1-H_000540 OC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M09 mock treatment 0.677 0.665 0.57 0.355 0.224 0.12 -1.087 -1.09391347666492 -1.07163321483761 -0.2188 -0.1794 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M10 mock treatment -0.345 -0.357 -0.31 0.548 0.417 0.23 -0.375 -0.381913476664919 -0.374134861228701 -0.2591 -0.4842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M11 compound treatment 0.048 0.0361 0.03 0.195 0.0642 0.04 -0.6 -0.606913476664919 -0.594552178029269 -0.3049 -0.5113 3214110 Ald1-H_000541 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M12 compound treatment -0.45 -0.462 -0.39 0.484 0.353 0.2 -0.76 -0.766913476664919 -0.751293381087451 -0.5491 -0.6305 3214112 Ald1-H_000542 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M13 mock treatment -0.417 -0.429 -0.37 0.517 0.386 0.21 -0.158 -0.164913476664919 -0.161554604581042 -0.1818 -0.4004 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M14 mock treatment -0.152 -0.164 -0.14 -0.029 -0.16 -0.09 -0.091 -0.0979134766649187 -0.0959192258004286 -0.1873 -0.9784 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M15 compound treatment -2.643 -2.65 -2.27 0.441 0.31 0.17 -0.091 -0.0979134766649187 -0.0959192258004286 -1.2671 -0.5561 3214114 Ald1-H_000543 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M16 compound treatment -1.235 -1.25 -1.07 0.075 -0.0558 -0.03 -0.962 -0.968913476664919 -0.949179149948405 -1.1814 -0.8274 3214116 Ald1-H_000544 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M17 compound treatment -0.941 -0.953 -0.81 -1.538 -1.67 -0.92 -1.652 -1.65891347666492 -1.62512558813681 -1.9411 -0.9522 3214118 Ald1-H_000545 OC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M18 compound treatment -1.467 -1.48 -1.26 -0.295 -0.426 -0.24 -0.667 -0.673913476664919 -0.660187556809883 -1.2471 -0.8626 3214120 Ald1-H_000546 OC(=O)CCCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M19 compound treatment -1.561 -1.57 -1.34 -1.405 -1.54 -0.85 -1.258 -1.26491347666492 -1.23915037560604 -1.9819 -0.9831 3214122 Ald1-H_000547 OC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M20 compound treatment 0.3 0.288 0.25 -1.548 -1.68 -0.93 -1.733 -1.73991347666492 -1.70447582218502 -1.3775 -0.7042 3214124 Ald1-H_000548 OC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M21 compound treatment 0.452 0.44 0.38 -0.879 -1.01 -0.56 -0.222 -0.228913476664919 -0.224251085804315 -0.2344 -0.3304 3214126 Ald1-H_000549 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M22 compound treatment -0.588 -0.6 -0.51 0.282 0.151 0.08 -0.8 -0.806913476664919 -0.790478681851996 -0.7043 -0.7445 3214128 Ald1-H_000550 OC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M23 compound treatment -0.822 -0.834 -0.71 -0.861 -0.992 -0.55 -0.099 -0.105913476664919 -0.103756285953338 -0.788 -0.8704 3214130 Ald1-H_000551 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 M24 compound treatment -0.789 -0.801 -0.68 -0.687 -0.818 -0.45 -0.833 -0.839913476664919 -0.822806554982746 -1.1314 -0.9736 3214132 Ald1-H_000552 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N01 compound treatment -1.222 -1.23 -1.06 -0.974 -1.1 -0.61 -1.889 -1.89591347666492 -1.85729849516675 -2.034 -0.9155 3214134 Ald1-H_000553 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N02 compound treatment -0.625 -0.637 -0.54 -0.214 -0.345 -0.19 -1.296 -1.30291347666492 -1.27637641133236 -1.1613 -0.8291 3214136 Ald1-H_000554 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N03 compound treatment -0.757 -0.769 -0.66 -1.158 -1.29 -0.71 -0.567 -0.573913476664919 -0.562224304898519 -1.1154 -0.9954 3214138 Ald1-H_000555 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N04 compound treatment -0.238 -0.25 -0.21 -0.611 -0.742 -0.41 -0.229 -0.235913476664919 -0.23110851343811 -0.4935 -0.9548 3214140 Ald1-H_000556 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N05 mock treatment -0.179 -0.191 -0.16 -0.088 -0.219 -0.12 0.074 0.0670865233350813 0.0657201398533214 -0.1261 -0.5907 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N06 mock treatment -0.429 -0.441 -0.38 0.0 -0.131 -0.07 -0.433 -0.439913476664919 -0.430953547337292 -0.5082 -0.8806 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N07 mock treatment 0.44 0.428 0.37 0.0 -0.131 -0.07 0.0 -0.00691347666491874 -0.00677266656108768 0.1657 0.444 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N08 mock treatment 0.0 -0.0119 -0.01 0.484 0.353 0.2 0.231 0.224086523335081 0.219522445354162 0.2336 0.7947 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N09 mock treatment 0.0 -0.0119 -0.01 0.029 -0.102 -0.06 -0.321 -0.327913476664919 -0.321234705196565 -0.2238 -0.6859 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N10 mock treatment 0.0 -0.0119 -0.01 -0.333 -0.464 -0.26 -0.654 -0.660913476664919 -0.647452334061406 -0.5277 -0.7577 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N11 compound treatment -0.125 -0.137 -0.12 0.417 0.286 0.16 -0.109 -0.115913476664919 -0.113552611144474 -0.0418 -0.1841 3214142 Ald1-H_000557 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N12 compound treatment 0.522 0.51 0.44 -0.514 -0.645 -0.36 -0.161 -0.167913476664919 -0.164493502138383 -0.0489 -0.0833 3214144 Ald1-H_000558 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N13 mock treatment 0.061 0.0491 0.04 0.206 0.0752 0.04 -0.72 -0.726913476664919 -0.712108080322906 -0.3629 -0.5079 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N14 mock treatment -0.192 -0.204 -0.17 -0.308 -0.439 -0.24 -0.28 -0.286913476664919 -0.281069771912906 -0.4029 -0.9825 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N15 compound treatment -0.2 -0.212 -0.18 -1.0 -1.13 -0.62 -0.172 -0.178913476664919 -0.175269459848633 -0.5666 -0.8408 3214146 Ald1-H_000559 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N16 compound treatment -1.276 -1.29 -1.1 -0.543 -0.674 -0.37 -1.542 -1.54891347666492 -1.51736601103431 -1.7268 -0.9034 3214148 Ald1-H_000560 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N17 compound treatment -0.963 -0.975 -0.83 -0.103 -0.234 -0.13 -1.0 -1.00691347666492 -0.986405185674724 -1.1254 -0.8671 3214150 Ald1-H_000561 OC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N18 compound treatment -1.32 -1.33 -1.14 -0.667 -0.798 -0.44 -0.964 -0.970913476664919 -0.951138414986633 -1.4612 -0.944 3214152 Ald1-H_000562 OC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N19 compound treatment -1.115 -1.13 -0.96 -1.622 -1.75 -0.97 -1.667 -1.67391347666492 -1.63982007592352 -2.0623 -0.9662 3214154 Ald1-H_000563 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N20 compound treatment -2.0 -2.01 -1.72 0.265 0.134 0.07 -1.808 -1.81491347666492 -1.77794826111854 -1.9769 -0.7987 3214156 Ald1-H_000564 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N21 compound treatment -0.417 -0.429 -0.37 -0.222 -0.353 -0.19 -0.192 -0.198913476664919 -0.194862110230906 -0.4368 -0.9521 3214158 Ald1-H_000565 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)O)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N22 compound treatment -0.281 -0.293 -0.25 -0.194 -0.325 -0.18 -0.214 -0.220913476664919 -0.216414025651406 -0.3732 -0.9911 3214160 Ald1-H_000566 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N23 compound treatment 0.265 0.253 0.22 -2.0 -2.13 -1.18 0.167 0.160086523335081 0.15682596413089 -0.4644 -0.3846 3214162 Ald1-H_000567 OC(=O)CCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 N24 compound treatment -0.022 -0.0339 -0.03 0.38 0.249 0.14 0.097 0.0900865233350813 0.088251687792935 0.1137 0.6847 3214164 Ald1-H_000568 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O01 compound treatment -1.394 -1.41 -1.2 -0.088 -0.219 -0.12 -0.885 -0.891913476664919 -0.873747445976656 -1.2683 -0.8506 3214166 Ald1-H_000569 OCCOc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O02 compound treatment -1.3 -1.31 -1.12 -1.4 -1.53 -0.85 -2.083 -2.08991347666492 -2.04734720387479 -2.3181 -0.9336 3214168 Ald1-H_000570 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O03 compound treatment -1.774 -1.79 -1.53 -0.024 -0.155 -0.09 -0.839 -0.845913476664919 -0.828684350097428 -1.4095 -0.8103 3214170 Ald1-H_000571 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O04 compound treatment -2.031 -2.04 -1.75 -1.216 -1.35 -0.74 -1.533 -1.53991347666492 -1.50854931836229 -2.3092 -0.9522 3214172 Ald1-H_000572 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O05 compound treatment -0.382 -0.394 -0.34 0.152 0.0212 0.01 -0.893 -0.899913476664919 -0.881584506129565 -0.6967 -0.7382 3214174 Ald1-H_000573 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O06 compound treatment -0.3 -0.312 -0.27 0.275 0.144 0.08 -1.76 -1.76691347666492 -1.73092590020109 -1.1073 -0.6316 3214176 Ald1-H_000574 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O07 compound treatment -0.03 -0.0419 -0.04 -0.152 -0.283 -0.16 -1.48 -1.48691347666492 -1.45662879484927 -0.9519 -0.6496 3214178 Ald1-H_000575 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O08 compound treatment -0.765 -0.777 -0.66 0.556 0.425 0.23 -1.652 -1.65891347666492 -1.62512558813681 -1.1861 -0.6696 3214180 Ald1-H_000576 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O09 compound treatment -0.625 -0.637 -0.54 -1.171 -1.3 -0.72 -1.381 -1.38791347666492 -1.35964517545702 -1.5148 -0.9283 3214182 Ald1-H_000577 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O10 compound treatment -0.923 -0.935 -0.8 -2.086 -2.22 -1.23 -0.806 -0.812913476664919 -0.796356476966678 -1.6286 -0.9778 3214184 Ald1-H_000578 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O11 mock treatment -0.444 -0.456 -0.39 0.529 0.398 0.22 -0.16 -0.166913476664919 -0.163513869619269 -0.1924 -0.4038 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O12 mock treatment -0.104 -0.116 -0.1 -0.029 -0.16 -0.09 -0.944 -0.950913476664919 -0.93154576460436 -0.646 -0.6866 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O13 compound treatment -0.96 -0.972 -0.83 -1.097 -1.23 -0.68 -1.625 -1.63191347666492 -1.59867551012075 -1.7945 -0.9321 3214186 Ald1-H_000579 COc1cc(/C=C/C=N/NC(=O)CCCCCCC(=O)O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O14 compound treatment -1.323 -1.33 -1.14 -0.875 -1.01 -0.56 -2.0 -2.00691347666492 -1.96603770478836 -2.115 -0.9037 3214188 Ald1-H_000580 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O15 compound treatment -0.868 -0.88 -0.75 0.5 0.369 0.2 -0.353 -0.359913476664919 -0.352582945808201 -0.5201 -0.608 3214190 Ald1-H_000581 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O16 compound treatment -1.633 -1.64 -1.41 -1.25 -1.38 -0.76 -0.5 -0.506913476664919 -0.496588926117906 -1.5393 -0.9187 3214192 Ald1-H_000582 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O17 compound treatment -0.211 -0.223 -0.19 0.512 0.381 0.21 -0.387 -0.393913476664919 -0.385890451458065 -0.2112 -0.4408 3214194 Ald1-H_000583 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O18 compound treatment -0.143 -0.155 -0.13 -0.093 -0.224 -0.12 -0.429 -0.435913476664919 -0.427035017260838 -0.3944 -0.8502 3214196 Ald1-H_000584 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O19 compound treatment 0.029 0.0171 0.01 0.114 -0.0168 -0.01 0.118 0.111086523335081 0.108823970694321 0.0659 0.5982 3214198 Ald1-H_000585 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O20 compound treatment -0.095 -0.107 -0.09 -0.667 -0.798 -0.44 -1.64 -1.64691347666492 -1.61336999790745 -1.2388 -0.7396 3214200 Ald1-H_000586 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O21 compound treatment -0.781 -0.793 -0.68 -1.051 -1.18 -0.65 -0.375 -0.381913476664919 -0.374134861228701 -0.9845 -0.9719 3214202 Ald1-H_000587 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O22 compound treatment -1.241 -1.25 -1.07 -1.286 -1.42 -0.78 -0.452 -0.458913476664919 -0.449566565200451 -1.3301 -0.9494 3214204 Ald1-H_000588 OC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O23 compound treatment -0.517 -0.529 -0.45 -0.939 -1.07 -0.59 -1.115 -1.12191347666492 -1.09906292537279 -1.237 -0.9319 3214206 Ald1-H_000589 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 O24 compound treatment -1.094 -1.11 -0.95 -0.762 -0.893 -0.49 -0.917 -0.923913476664919 -0.905095686588292 -1.3534 -0.9675 3214208 Ald1-H_000590 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P01 compound treatment -1.448 -1.46 -1.25 0.028 -0.103 -0.06 -0.875 -0.881913476664919 -0.863951120785519 -1.2523 -0.8243 3214210 Ald1-H_000591 OC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P02 compound treatment -0.897 -0.909 -0.78 -0.824 -0.955 -0.53 -0.143 -0.149913476664919 -0.146860116794338 -0.8381 -0.8815 3214212 Ald1-H_000592 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P03 mock treatment 0.069 0.0571 0.05 0.065 -0.0658 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 0.0033 0.0538 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P04 mock treatment -0.033 -0.0449 -0.04 -0.111 -0.242 -0.13 0.0 -0.00691347666491874 -0.00677266656108768 -0.1032 -0.7415 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P05 mock treatment 0.056 0.0441 0.04 0.556 0.425 0.23 -0.176 -0.182913476664919 -0.179187989925088 0.054 0.1812 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P06 mock treatment 0.077 0.0651 0.06 -0.147 -0.278 -0.15 -0.074 -0.0809134766649187 -0.0792654729754967 -0.1023 -0.5632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P07 mock treatment 0.04 0.0281 0.02 -0.655 -0.786 -0.43 -1.208 -1.21491347666492 -1.19016874965036 -0.924 -0.7292 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P08 mock treatment -0.64 -0.652 -0.56 0.0 -0.131 -0.07 0.0 -0.00691347666491874 -0.00677266656108768 -0.3675 -0.6537 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P09 mock treatment -0.115 -0.127 -0.11 -0.973 -1.1 -0.61 -0.094 -0.100913476664919 -0.0988581233577695 -0.4719 -0.7521 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P10 mock treatment -0.308 -0.32 -0.27 -0.853 -0.984 -0.54 -0.643 -0.649913476664919 -0.636676376351156 -0.8394 -0.953 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P11 mock treatment -0.333 -0.345 -0.29 -0.419 -0.55 -0.3 0.324 0.317086523335081 0.31062826963173 -0.1663 -0.3168 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P12 mock treatment 0.413 0.401 0.34 -0.731 -0.862 -0.48 -0.776 -0.782913476664919 -0.766967501393269 -0.5198 -0.5382 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P13 mock treatment 0.25 0.238 0.2 0.056 -0.0748 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 0.0898 0.4319 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P14 mock treatment 0.0 -0.0119 -0.01 0.135 0.00419 0.0 -1.231 -1.23791347666492 -1.21270029758997 -0.7047 -0.5811 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P15 mock treatment 0.2 0.188 0.16 0.267 0.136 0.08 0.2 0.193086523335081 0.18915383726164 0.2455 0.9463 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P16 mock treatment 0.103 0.0911 0.08 0.114 -0.0168 -0.01 0.188 0.181086523335081 0.177398247032276 0.142 0.7323 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P17 mock treatment 0.034 0.0221 0.02 -0.208 -0.339 -0.19 -0.212 -0.218913476664919 -0.214454760613179 -0.221 -0.7745 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P18 mock treatment 0.133 0.121 0.1 -0.2 -0.331 -0.18 0.613 0.606086523335081 0.593742067655571 0.297 0.4716 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P19 mock treatment 0.042 0.0301 0.03 0.259 0.128 0.07 -0.231 -0.237913476664919 -0.233067778476338 -0.0788 -0.3216 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P20 mock treatment -0.348 -0.36 -0.31 -0.159 -0.29 -0.16 -0.2 -0.206913476664919 -0.202699170383815 -0.3872 -0.9636 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P21 mock treatment 0.16 0.148 0.13 -0.132 -0.263 -0.15 -0.267 -0.273913476664919 -0.268334549164429 -0.1656 -0.5014 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P22 mock treatment -0.375 -0.387 -0.33 0.023 -0.108 -0.06 -0.367 -0.373913476664919 -0.366297801075792 -0.4369 -0.8788 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P23 mock treatment -0.059 -0.0709 -0.06 -0.344 -0.475 -0.26 -0.158 -0.164913476664919 -0.161554604581042 -0.2798 -0.8908 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2132 P24 mock treatment 0.561 0.549 0.47 -0.139 -0.27 -0.15 0.229 0.222086523335081 0.217563180315935 0.3106 0.5768 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A01 compound treatment -1.75 -1.76 -1.51 -1.447 -1.58 -0.87 -1.13 -1.13691347666492 -1.1137574131595 -2.0163 -0.9757 3214214 Ald1-H_000593 NNC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A02 compound treatment 0.179 0.167 0.14 -0.448 -0.579 -0.32 -2.333 -2.33991347666492 -2.2922553336532 -1.4256 -0.6148 3214215 Ald1-H_000594 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A03 compound treatment -2.121 -2.13 -1.82 -0.2 -0.331 -0.18 -0.72 -0.726913476664919 -0.712108080322906 -1.5696 -0.7982 3214216 Ald1-H_000595 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A04 compound treatment -1.0 -1.01 -0.87 -0.289 -0.42 -0.23 -0.96 -0.966913476664919 -0.947219884910178 -1.1804 -0.9054 3214218 Ald1-H_000596 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A05 compound treatment -0.226 -0.238 -0.2 -2.276 -2.41 -1.33 -1.167 -1.17391347666492 -1.1500038163667 -1.5493 -0.8753 3214220 Ald1-H_000597 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A06 compound treatment -1.107 -1.12 -0.96 0.05 -0.0808 -0.04 -0.115 -0.121913476664919 -0.119430406259156 -0.6471 -0.6704 3214222 Ald1-H_000598 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A07 compound treatment -0.55 -0.562 -0.48 -1.737 -1.87 -1.03 -1.429 -1.43591347666492 -1.40666753637447 -1.6855 -0.9314 3214224 Ald1-H_000599 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A08 compound treatment 0.0 -0.0119 -0.01 -0.447 -0.578 -0.32 -1.533 -1.53991347666492 -1.50854931836229 -1.0612 -0.6882 3214226 Ald1-H_000600 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A09 compound treatment -0.971 -0.983 -0.84 -0.333 -0.464 -0.26 -0.687 -0.693913476664919 -0.679780207192156 -1.0257 -0.9233 3214228 Ald1-H_000601 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A10 compound treatment -0.03 -0.0419 -0.04 0.086 -0.0448 -0.02 -0.88 -0.886913476664919 -0.868849283381087 -0.5366 -0.6168 3214230 Ald1-H_000602 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3OCCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A11 compound treatment -1.604 -1.62 -1.38 -1.429 -1.56 -0.86 -1.116 -1.12291347666492 -1.10004255789191 -1.9305 -0.9823 3214232 Ald1-H_000603 ONC(=O)CCCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A12 compound treatment -0.692 -0.704 -0.6 -0.314 -0.445 -0.25 -1.833 -1.83991347666492 -1.80243907409638 -1.5301 -0.7985 3214234 Ald1-H_000604 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/COCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A13 mock treatment -0.5 -0.512 -0.44 -0.2 -0.331 -0.18 -0.053 -0.0599134766649187 -0.0586931900741104 -0.3921 -0.8205 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A14 mock treatment -0.846 -0.858 -0.73 0.286 0.155 0.09 -0.333 -0.339913476664919 -0.332990295425929 -0.5663 -0.699 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A15 compound treatment -0.312 -0.324 -0.28 -0.882 -1.01 -0.56 -0.76 -0.766913476664919 -0.751293381087451 -0.9168 -0.9384 3214236 Ald1-H_000605 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A16 compound treatment -1.771 -1.78 -1.52 -0.237 -0.368 -0.2 -1.077 -1.08391347666492 -1.06183688964647 -1.6106 -0.8618 3214238 Ald1-H_000606 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A17 compound treatment -0.351 -0.363 -0.31 -2.781 -2.91 -1.61 -1.8 -1.80691347666492 -1.77011120096563 -2.1302 -0.8831 3214240 Ald1-H_000607 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A18 compound treatment -2.125 -2.14 -1.83 0.154 0.0232 0.01 0.269 0.262086523335081 0.25674848108048 -0.8993 -0.4874 3214242 Ald1-H_000608 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A19 compound treatment -1.258 -1.27 -1.09 -2.395 -2.53 -1.4 -0.167 -0.173913476664919 -0.170371297253065 -1.5312 -0.8618 3214244 Ald1-H_000609 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A20 compound treatment -0.294 -0.306 -0.26 -1.128 -1.26 -0.7 -0.967 -0.973913476664919 -0.954077312543974 -1.1035 -0.9124 3214246 Ald1-H_000610 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc(Br)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A21 compound treatment -0.622 -0.634 -0.54 0.825 0.694 0.38 -1.121 -1.12791347666492 -1.10494072048747 -0.7294 -0.5658 3214248 Ald1-H_000611 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A22 compound treatment 0.054 0.0421 0.04 0.368 0.237 0.13 -1.32 -1.32691347666492 -1.29988759179109 -0.654 -0.5004 3214250 Ald1-H_000612 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A23 compound treatment -1.163 -1.17 -1.0 -1.366 -1.5 -0.83 -1.48 -1.48691347666492 -1.45662879484927 -1.8986 -0.972 3214252 Ald1-H_000613 ONC(=O)CCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 A24 compound treatment 0.125 0.113 0.1 0.0 -0.131 -0.07 -0.875 -0.881913476664919 -0.863951120785519 -0.4847 -0.5556 3214254 Ald1-H_000614 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B01 compound treatment -1.5 -1.51 -1.29 -0.229 -0.36 -0.2 -0.455 -0.461913476664919 -0.452505462757792 -1.1224 -0.811 3214256 Ald1-H_000615 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c(O)ccc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B02 compound treatment -1.071 -1.08 -0.93 -0.429 -0.56 -0.31 -1.462 -1.46891347666492 -1.43899540950522 -1.544 -0.8879 3214258 Ald1-H_000616 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B03 compound treatment -0.613 -0.625 -0.53 -0.848 -0.979 -0.54 -1.143 -1.14991347666492 -1.12649263590797 -1.2712 -0.9353 3214260 Ald1-H_000617 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B04 compound treatment -2.25 -2.26 -1.93 -1.649 -1.78 -0.98 -1.815 -1.82191347666492 -1.78480568875234 -2.715 -0.9663 3214262 Ald1-H_000618 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B05 compound treatment -0.64 -0.652 -0.56 0.057 -0.0738 -0.04 -0.458 -0.464913476664919 -0.455444360315133 -0.6083 -0.8438 3214264 Ald1-H_000619 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B06 compound treatment -1.667 -1.68 -1.44 -1.068 -1.2 -0.66 -1.633 -1.63991347666492 -1.60651257027366 -2.1388 -0.9489 3214266 Ald1-H_000620 ONC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B07 compound treatment -1.0 -1.01 -0.87 -1.267 -1.4 -0.77 -0.897 -0.903913476664919 -0.885503036206019 -1.4568 -0.9983 3214268 Ald1-H_000621 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B08 compound treatment -1.741 -1.75 -1.5 0.278 0.147 0.08 -1.926 -1.93291347666492 -1.89354489837395 -1.9116 -0.7911 3214270 Ald1-H_000622 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B09 compound treatment -0.115 -0.127 -0.11 0.1 -0.0308 -0.02 0.72 0.713086523335081 0.69856274720073 0.3309 0.4679 3214272 Ald1-H_000623 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B10 compound treatment -0.172 -0.184 -0.16 0.176 0.0452 0.02 -0.179 -0.185913476664919 -0.182126887482429 -0.1815 -0.7504 3214274 Ald1-H_000624 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B11 compound treatment 0.311 0.299 0.26 0.2 0.0692 0.04 -1.32 -1.32691347666492 -1.29988759179109 -0.5807 -0.4382 3214276 Ald1-H_000625 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c[nH]c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B12 compound treatment 0.395 0.383 0.33 -0.437 -0.568 -0.31 -0.161 -0.167913476664919 -0.164493502138383 -0.087 -0.1803 3214278 Ald1-H_000626 ONC(=O)CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B13 mock treatment -0.577 -0.589 -0.5 -0.964 -1.09 -0.61 -1.045 -1.05191347666492 -1.03048864903484 -1.235 -0.9524 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B14 mock treatment 0.24 0.228 0.2 0.038 -0.0928 -0.05 -0.913 -0.919913476664919 -0.901177156511837 -0.4373 -0.4735 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B15 compound treatment -0.774 -0.786 -0.67 -0.742 -0.873 -0.48 -0.741 -0.747913476664919 -0.732680363224292 -1.0895 -0.9859 3214280 Ald1-H_000627 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(I)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B16 compound treatment -2.206 -2.22 -1.9 -1.135 -1.27 -0.7 0.568 0.561086523335081 0.549658604295458 -1.1815 -0.564 3214282 Ald1-H_000628 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B17 compound treatment -1.552 -1.56 -1.34 -1.895 -2.03 -1.12 -0.156 -0.162913476664919 -0.159595339542815 -1.5106 -0.8625 3214284 Ald1-H_000629 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B18 compound treatment -2.296 -2.31 -1.97 -1.054 -1.18 -0.65 -1.5 -1.50691347666492 -1.47622144523154 -2.3697 -0.9293 3214286 Ald1-H_000630 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B19 compound treatment -1.065 -1.08 -0.92 -1.562 -1.69 -0.94 -1.074 -1.08091347666492 -1.05889799208913 -1.6831 -0.998 3214288 Ald1-H_000631 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B20 compound treatment -1.52 -1.53 -1.31 0.135 0.00419 0.0 -1.129 -1.13591347666492 -1.11277778064038 -1.3974 -0.813 3214290 Ald1-H_000632 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B21 compound treatment -0.333 -0.345 -0.29 -0.056 -0.187 -0.1 -0.895 -0.901913476664919 -0.883543771167792 -0.74 -0.7896 3214292 Ald1-H_000633 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B22 compound treatment -0.474 -0.486 -0.42 -0.104 -0.235 -0.13 -0.242 -0.248913476664919 -0.243843736186588 -0.4556 -0.9131 3214294 Ald1-H_000634 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B23 compound treatment 0.058 0.0461 0.04 -0.947 -1.08 -0.6 -1.346 -1.35291347666492 -1.32535803728804 -1.0863 -0.7473 3214296 Ald1-H_000635 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 B24 compound treatment 0.136 0.124 0.11 0.162 0.0312 0.02 -0.222 -0.228913476664919 -0.224251085804315 -0.0582 -0.2342 3214298 Ald1-H_000636 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C01 compound treatment -1.304 -1.32 -1.13 -2.419 -2.55 -1.41 -1.885 -1.89191347666492 -1.85337996509029 -2.5332 -0.9796 3214300 Ald1-H_000637 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C02 compound treatment -1.516 -1.53 -1.31 -1.687 -1.82 -1.0 -0.714 -0.720913476664919 -0.706230285208224 -1.742 -0.9716 3214302 Ald1-H_000638 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)o2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C03 compound treatment -1.485 -1.5 -1.28 -1.243 -1.37 -0.76 -1.182 -1.18891347666492 -1.16469830415341 -1.8498 -0.9788 3214304 Ald1-H_000639 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C04 compound treatment -1.187 -1.2 -1.03 -0.583 -0.714 -0.39 -0.923 -0.929913476664919 -0.910973481702974 -1.3456 -0.9429 3214306 Ald1-H_000640 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C05 compound treatment -0.816 -0.828 -0.71 -0.111 -0.242 -0.13 -0.351 -0.357913476664919 -0.350623680769974 -0.6883 -0.8591 3214308 Ald1-H_000641 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C06 compound treatment -0.571 -0.583 -0.5 -0.125 -0.256 -0.14 -0.708 -0.714913476664919 -0.700352490093542 -0.7737 -0.8882 3214310 Ald1-H_000642 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C07 compound treatment -0.5 -0.512 -0.44 -0.745 -0.876 -0.48 0.0 -0.00691347666491874 -0.00677266656108768 -0.5361 -0.8214 3214312 Ald1-H_000643 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C08 compound treatment -1.2 -1.21 -1.04 -0.029 -0.16 -0.09 -1.179 -1.18591347666492 -1.16175940659606 -1.32 -0.8466 3214314 Ald1-H_000644 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C09 compound treatment -0.114 -0.126 -0.11 -0.622 -0.753 -0.42 1.038 1.03108652333508 0.992005285719028 0.2704 0.2501 3214316 Ald1-H_000645 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C10 compound treatment -1.759 -1.77 -1.51 -1.412 -1.54 -0.85 -0.441 -0.447913476664919 -0.438790607490201 -1.6198 -0.9038 3214318 Ald1-H_000646 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C11 mock treatment 0.097 0.0851 0.07 -0.081 -0.212 -0.12 -0.75 -0.756913476664919 -0.741497055896315 -0.4537 -0.6015 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C12 mock treatment 0.719 0.707 0.6 0.303 0.172 0.1 -0.129 -0.135913476664919 -0.133145261526747 0.3272 0.5223 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C13 compound treatment -0.852 -0.864 -0.74 -2.25 -2.38 -1.32 -1.103 -1.10991347666492 -1.08730733514343 -1.8139 -0.9753 3214320 Ald1-H_000647 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C14 compound treatment -1.378 -1.39 -1.19 -0.917 -1.05 -0.58 -1.32 -1.32691347666492 -1.29988759179109 -1.771 -0.9552 3214322 Ald1-H_000648 COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C15 mock treatment -0.182 -0.194 -0.17 -0.452 -0.583 -0.32 0.24 0.233086523335081 0.228339138026185 -0.1498 -0.3499 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C16 mock treatment -0.161 -0.173 -0.15 -0.077 -0.208 -0.11 -0.292 -0.298913476664919 -0.292825362142269 -0.3207 -0.9228 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C17 compound treatment -0.575 -0.587 -0.5 0.917 0.786 0.43 -2.033 -2.03991347666492 -1.99836557791911 -1.1926 -0.5664 3214324 Ald1-H_000649 ONC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C18 compound treatment -0.588 -0.6 -0.51 -0.585 -0.716 -0.4 -0.763 -0.769913476664919 -0.754232278644792 -0.96 -0.9656 3214326 Ald1-H_000650 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C19 compound treatment 0.658 0.646 0.55 -1.298 -1.43 -0.79 0.407 0.400086523335081 0.391937768718162 0.0894 0.0859 3214328 Ald1-H_000651 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C20 compound treatment -1.52 -1.53 -1.31 0.867 0.736 0.41 -0.769 -0.775913476664919 -0.760110073759474 -0.9602 -0.6123 3214330 Ald1-H_000652 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C21 compound treatment -1.147 -1.16 -0.99 0.34 0.209 0.12 1.073 1.06608652333508 1.00906572579729 0.0772 0.0544 3214332 Ald1-H_000653 ONC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C22 compound treatment -1.655 -1.67 -1.43 0.441 0.31 0.17 -0.357 -0.363913476664919 -0.356501475884656 -0.9298 -0.6286 3214334 Ald1-H_000654 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccncc2Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C23 compound treatment -1.667 -1.68 -1.44 -0.87 -1.0 -0.55 -1.105 -1.11191347666492 -1.08926660018166 -1.777 -0.9427 3214336 Ald1-H_000655 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 C24 compound treatment -1.103 -1.11 -0.95 0.057 -0.0738 -0.04 -0.941 -0.947913476664919 -0.928606867047019 -1.1101 -0.8337 3214338 Ald1-H_000656 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D01 compound treatment -1.735 -1.75 -1.49 -1.0 -1.13 -0.62 -0.424 -0.430913476664919 -0.422136854665269 -1.4669 -0.8767 3214340 Ald1-H_000657 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D02 compound treatment -1.071 -1.08 -0.93 -2.176 -2.31 -1.27 -0.517 -0.523913476664919 -0.513242678942837 -1.5669 -0.9456 3214342 Ald1-H_000658 Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D03 compound treatment -0.69 -0.702 -0.6 -1.667 -1.8 -0.99 -0.333 -0.339913476664919 -0.332990295425929 -1.1124 -0.9212 3214344 Ald1-H_000659 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D04 compound treatment -1.207 -1.22 -1.04 -0.861 -0.992 -0.55 -1.194 -1.20091347666492 -1.17645389438277 -1.5974 -0.9597 3214346 Ald1-H_000660 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D05 compound treatment -1.094 -1.11 -0.95 0.442 0.311 0.17 -0.091 -0.0979134766649187 -0.0959192258004286 -0.502 -0.5198 3214348 Ald1-H_000661 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D06 compound treatment -1.68 -1.69 -1.45 -2.179 -2.31 -1.28 -0.919 -0.925913476664919 -0.907054951626519 -2.0959 -0.9831 3214350 Ald1-H_000662 ONC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D07 compound treatment -1.087 -1.1 -0.94 -1.038 -1.17 -0.65 -0.88 -0.886913476664919 -0.868849283381087 -1.417 -0.9885 3214352 Ald1-H_000663 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D08 compound treatment -1.63 -1.64 -1.4 0.25 0.119 0.07 -1.97 -1.97691347666492 -1.93664872921495 -1.8907 -0.7901 3214354 Ald1-H_000664 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D09 compound treatment -1.054 -1.07 -0.91 -0.116 -0.247 -0.14 -1.345 -1.35191347666492 -1.32437840476893 -1.3696 -0.8488 3214356 Ald1-H_000665 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D10 compound treatment -1.667 -1.68 -1.44 0.673 0.542 0.3 -1.515 -1.52191347666492 -1.49091593301825 -1.5166 -0.7252 3214358 Ald1-H_000666 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D11 mock treatment -0.3 -0.312 -0.27 0.057 -0.0738 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 -0.1814 -0.6723 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D12 mock treatment 0.293 0.281 0.24 0.372 0.241 0.13 -0.049 -0.0559134766649187 -0.0547746599976559 0.1841 0.6569 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D13 compound treatment -0.881 -0.893 -0.76 -1.769 -1.9 -1.05 -0.783 -0.789913476664919 -0.773824929027065 -1.4937 -0.9884 3214360 Ald1-H_000667 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(s2)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D14 compound treatment -1.0 -1.01 -0.87 -1.061 -1.19 -0.66 0.235 0.228086523335081 0.223440975430617 -0.7508 -0.6763 3214362 Ald1-H_000668 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D15 mock treatment -0.206 -0.218 -0.19 0.057 -0.0738 -0.04 0.0 -0.00691347666491874 -0.00677266656108768 -0.135 -0.7075 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D16 mock treatment -0.143 -0.155 -0.13 -0.176 -0.307 -0.17 0.167 0.160086523335081 0.15682596413089 -0.0838 -0.3148 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D17 compound treatment 0.032 0.0201 0.02 0.302 0.171 0.09 -0.333 -0.339913476664919 -0.332990295425929 -0.1277 -0.3684 3214364 Ald1-H_000669 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D18 compound treatment -2.038 -2.05 -1.75 -2.622 -2.75 -1.52 -1.211 -1.21791347666492 -1.1931076472077 -2.5791 -0.9883 3214366 Ald1-H_000670 ONC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D19 compound treatment -0.429 -0.441 -0.38 0.963 0.832 0.46 -0.107 -0.113913476664919 -0.111593346106247 -0.0166 -0.0274 3214368 Ald1-H_000671 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D20 compound treatment -1.522 -1.53 -1.31 -1.5 -1.63 -0.9 -1.096 -1.10291347666492 -1.08044990750963 -1.9014 -0.9885 3214370 Ald1-H_000672 ONC(=O)CCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D21 compound treatment -0.56 -0.572 -0.49 -0.194 -0.325 -0.18 -1.037 -1.04391347666492 -1.02265158888193 -0.9764 -0.8508 3214372 Ald1-H_000673 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D22 compound treatment -1.471 -1.48 -1.27 -1.265 -1.4 -0.77 -1.528 -1.53491347666492 -1.50365115576672 -2.0456 -0.9682 3214374 Ald1-H_000674 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D23 compound treatment -0.286 -0.298 -0.25 -0.976 -1.11 -0.61 -2.0 -2.00691347666492 -1.96603770478836 -1.6353 -0.7882 3214376 Ald1-H_000675 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 D24 compound treatment -2.494 -2.51 -2.14 0.889 0.758 0.42 -1.291 -1.29791347666492 -1.27147824873679 -1.7293 -0.6844 3214378 Ald1-H_000676 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E01 mock treatment 0.0 -0.0119 -0.01 -0.56 -0.691 -0.38 0.25 0.243086523335081 0.238135463217321 -0.0888 -0.1973 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E02 mock treatment -0.357 -0.369 -0.32 -0.087 -0.218 -0.12 0.095 0.0880865233350813 0.0862924227547077 -0.2018 -0.5791 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E03 compound treatment -0.949 -0.961 -0.82 -0.783 -0.914 -0.51 -1.333 -1.33991347666492 -1.31262281453956 -1.5238 -0.9355 3214380 Ald1-H_000677 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E04 compound treatment -1.844 -1.86 -1.59 -0.889 -1.02 -0.56 -1.28 -1.28691347666492 -1.26070229102654 -1.9695 -0.9362 3214382 Ald1-H_000678 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)s2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E05 compound treatment -1.103 -1.11 -0.95 -1.355 -1.49 -0.82 -0.32 -0.326913476664919 -0.320255072677451 -1.2094 -0.9315 3214384 Ald1-H_000679 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E06 compound treatment -2.387 -2.4 -2.05 0.071 -0.0598 -0.03 -1.72 -1.72691347666492 -1.69174059943654 -2.1801 -0.8199 3214386 Ald1-H_000680 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E07 compound treatment -1.2 -1.21 -1.04 -1.878 -2.01 -1.11 -1.581 -1.58791347666492 -1.55557167927975 -2.1373 -0.9832 3214388 Ald1-H_000681 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E08 compound treatment -0.742 -0.754 -0.64 -0.421 -0.552 -0.3 -1.0 -1.00691347666492 -0.986405185674724 -1.1177 -0.9183 3214390 Ald1-H_000682 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E09 mock treatment -0.667 -0.679 -0.58 -0.429 -0.56 -0.31 0.074 0.0670865233350813 0.0657201398533214 -0.4758 -0.7198 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E10 mock treatment 0.581 0.569 0.49 -0.424 -0.555 -0.31 0.304 0.297086523335081 0.291035619249458 0.272 0.4219 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E11 compound treatment -1.745 -1.76 -1.5 -0.214 -0.345 -0.19 -1.148 -1.15491347666492 -1.13139079850354 -1.6306 -0.8626 3214392 Ald1-H_000683 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E12 compound treatment -1.415 -1.43 -1.22 -0.594 -0.725 -0.4 -1.609 -1.61591347666492 -1.58300138981493 -1.8496 -0.9074 3214394 Ald1-H_000684 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E13 compound treatment -1.032 -1.04 -0.89 -0.25 -0.381 -0.21 -1.524 -1.53091347666492 -1.49973262569027 -1.5027 -0.8548 3214396 Ald1-H_000685 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E14 compound treatment -0.25 -0.262 -0.22 0.091 -0.0398 -0.02 -0.864 -0.870913476664919 -0.853175163075269 -0.6346 -0.7192 3214398 Ald1-H_000686 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E15 compound treatment -1.824 -1.84 -1.57 -0.111 -0.242 -0.13 -1.542 -1.54891347666492 -1.51736601103431 -1.8595 -0.8501 3214400 Ald1-H_000687 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E16 compound treatment -1.946 -1.96 -1.67 -0.595 -0.726 -0.4 -1.889 -1.89591347666492 -1.85729849516675 -2.2705 -0.8966 3214402 Ald1-H_000688 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E17 mock treatment -0.536 -0.548 -0.47 -0.387 -0.518 -0.29 -0.952 -0.958913476664919 -0.939382824757269 -0.978 -0.8989 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E18 mock treatment 0.094 0.0821 0.07 0.0 -0.131 -0.07 0.154 0.147086523335081 0.144090741382412 0.082 0.4663 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E19 compound treatment -1.645 -1.66 -1.42 -2.914 -3.04 -1.68 -1.71 -1.71691347666492 -1.68194427424541 -2.7605 -0.9969 3214404 Ald1-H_000689 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E20 compound treatment -0.647 -0.659 -0.56 0.175 0.0442 0.02 -1.483 -1.48991347666492 -1.45956769240661 -1.1539 -0.7374 3214406 Ald1-H_000690 OC(=O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E21 compound treatment -1.581 -1.59 -1.36 -0.71 -0.841 -0.46 -0.483 -0.489913476664919 -0.479935173292974 -1.3317 -0.8779 3214408 Ald1-H_000691 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E22 compound treatment -1.844 -1.86 -1.59 -0.31 -0.441 -0.24 -0.92 -0.926913476664919 -0.908034584145633 -1.5811 -0.8572 3214410 Ald1-H_000692 OC(=O)c1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E23 compound treatment -1.638 -1.65 -1.41 -1.844 -1.97 -1.09 -1.68 -1.68691347666492 -1.652555298672 -2.3987 -0.9865 3214412 Ald1-H_000693 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 E24 compound treatment -1.128 -1.14 -0.97 -1.483 -1.61 -0.89 -0.75 -0.756913476664919 -0.741497055896315 -1.5057 -0.9939 3214414 Ald1-H_000694 OC(=O)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F01 mock treatment 0.214 0.202 0.17 -0.038 -0.169 -0.09 -0.206 -0.212913476664919 -0.208576965498497 -0.0745 -0.26 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F02 mock treatment 0.115 0.103 0.09 0.032 -0.0988 -0.05 -0.167 -0.173913476664919 -0.170371297253065 -0.079 -0.396 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F03 compound treatment -1.161 -1.17 -1.0 -1.081 -1.21 -0.67 -0.833 -0.839913476664919 -0.822806554982746 -1.4407 -0.9869 3214416 Ald1-H_000695 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F04 compound treatment -2.243 -2.25 -1.93 -1.977 -2.11 -1.16 -2.452 -2.45891347666492 -2.40883160342772 -3.1765 -0.9631 3214418 Ald1-H_000696 ONC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F05 compound treatment -1.44 -1.45 -1.24 -0.775 -0.906 -0.5 0.065 0.0580865233350813 0.0569034471812987 -0.9729 -0.7262 3214420 Ald1-H_000697 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F06 compound treatment -1.0 -1.01 -0.87 -1.486 -1.62 -0.89 -1.414 -1.42091347666492 -1.39197304858777 -1.8191 -0.9745 3214422 Ald1-H_000698 ONC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F07 compound treatment -0.923 -0.935 -0.8 -0.314 -0.445 -0.25 -0.172 -0.178913476664919 -0.175269459848633 -0.7046 -0.8246 3214424 Ald1-H_000699 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F08 compound treatment 0.0 -0.0119 -0.01 0.825 0.694 0.38 0.323 0.316086523335081 0.309648637112617 0.3944 0.7998 3214426 Ald1-H_000700 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F09 mock treatment -0.08 -0.0919 -0.08 -0.483 -0.614 -0.34 0.348 0.341086523335081 0.334139450090458 -0.0483 -0.1001 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F10 mock treatment -0.111 -0.123 -0.11 0.574 0.443 0.24 -0.769 -0.775913476664919 -0.760110073759474 -0.3581 -0.4446 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F11 compound treatment -0.953 -0.965 -0.83 0.051 -0.0798 -0.04 -0.531 -0.537913476664919 -0.526957534210428 -0.806 -0.8225 3214428 Ald1-H_000701 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F12 compound treatment 0.121 0.109 0.09 0.323 0.192 0.11 0.095 0.0880865233350813 0.0862924227547077 0.165 0.9963 3214430 Ald1-H_000702 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F13 compound treatment -0.826 -0.838 -0.72 -0.64 -0.771 -0.43 -0.571 -0.577913476664919 -0.566142834974974 -0.9864 -0.979 3214432 Ald1-H_000703 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc[nH]2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F14 compound treatment -1.515 -1.53 -1.31 -1.586 -1.72 -0.95 -1.147 -1.15391347666492 -1.13041116598443 -1.9542 -0.9918 3214434 Ald1-H_000704 ONC(=O)CCCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F15 compound treatment -1.156 -1.17 -1.0 -1.611 -1.74 -0.96 -0.697 -0.703913476664919 -0.689576532383292 -1.5304 -0.988 3214436 Ald1-H_000705 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F16 compound treatment -1.769 -1.78 -1.52 -1.667 -1.8 -0.99 -1.892 -1.89891347666492 -1.86023739272409 -2.5268 -0.9714 3214438 Ald1-H_000706 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F17 mock treatment -0.192 -0.204 -0.17 0.129 -0.00181 0.0 -0.5 -0.506913476664919 -0.496588926117906 -0.3879 -0.7371 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F18 mock treatment 0.0 -0.0119 -0.01 0.176 0.0452 0.02 0.821 0.814086523335081 0.797505631631207 0.469 0.5877 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F19 compound treatment -2.074 -2.09 -1.78 -1.906 -2.04 -1.13 -0.125 -0.131913476664919 -0.129226731450292 -1.7542 -0.8302 3214440 Ald1-H_000707 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F20 compound treatment -0.588 -0.6 -0.51 0.0 -0.131 -0.07 -1.562 -1.56891347666492 -1.53695866141659 -1.2252 -0.7554 3214442 Ald1-H_000708 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F21 compound treatment -1.231 -1.24 -1.06 -0.194 -0.325 -0.18 -0.207 -0.213913476664919 -0.20955659801761 -0.8382 -0.7634 3214444 Ald1-H_000709 CCCCCCC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F22 compound treatment -0.613 -0.625 -0.53 -0.69 -0.821 -0.45 -0.71 -0.716913476664919 -0.702311755131769 -0.9759 -0.9835 3214446 Ald1-H_000710 CCCCCCC/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F23 compound treatment -1.447 -1.46 -1.25 0.267 0.136 0.08 -0.111 -0.117913476664919 -0.115511876182701 -0.7435 -0.5924 3214448 Ald1-H_000711 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2nccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 F24 compound treatment -1.45 -1.46 -1.25 0.049 -0.0818 -0.05 0.419 0.412086523335081 0.403693358947526 -0.5147 -0.3916 3214450 Ald1-H_000712 ONC(=O)CCCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G01 compound treatment -0.2 -0.212 -0.18 0.171 0.0402 0.02 0.036 0.0290865233350813 0.0284941041270032 -0.0753 -0.4077 3214452 Ald1-H_000713 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G02 compound treatment -1.031 -1.04 -0.89 -0.65 -0.781 -0.43 -0.581 -0.587913476664919 -0.57593916016611 -1.0965 -0.9569 3214454 Ald1-H_000714 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G03 mock treatment -0.148 -0.16 -0.14 0.353 0.222 0.12 -0.286 -0.292913476664919 -0.286947567027588 -0.1737 -0.5098 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G04 mock treatment -0.258 -0.27 -0.23 0.29 0.159 0.09 -0.08 -0.0869134766649187 -0.0851432680901786 -0.1316 -0.5038 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G05 compound treatment 0.233 0.221 0.19 0.52 0.389 0.22 -0.143 -0.149913476664919 -0.146860116794338 0.1486 0.4616 3214456 Ald1-H_000715 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G06 compound treatment 0.31 0.298 0.25 -1.053 -1.18 -0.65 -0.483 -0.489913476664919 -0.479935173292974 -0.5076 -0.5969 3214458 Ald1-H_000716 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G07 compound treatment 0.138 0.126 0.11 1.152 1.02 0.53 0.061 0.0540865233350813 0.0529849171048441 0.3966 0.7349 3214460 Ald1-H_000717 ONC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G08 compound treatment -1.115 -1.13 -0.96 -0.419 -0.55 -0.3 -0.407 -0.413913476664919 -0.405483101840338 -0.9658 -0.8872 3214462 Ald1-H_000718 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G09 compound treatment -0.483 -0.495 -0.42 -0.364 -0.495 -0.27 -0.467 -0.473913476664919 -0.464261052987156 -0.6702 -0.9783 3214464 Ald1-H_000719 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G10 compound treatment -0.263 -0.275 -0.24 -0.226 -0.357 -0.2 0.35 0.343086523335081 0.336098715128685 -0.0555 -0.122 3214466 Ald1-H_000720 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G11 compound treatment -0.68 -0.692 -0.59 -0.304 -0.435 -0.24 -1.095 -1.10191347666492 -1.07947027499052 -1.1035 -0.8799 3214468 Ald1-H_000721 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G12 compound treatment -0.087 -0.0989 -0.08 0.5 0.369 0.2 0.125 0.118086523335081 0.115681398328117 0.1358 0.5446 3214469 Ald1-H_000722 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G13 compound treatment -1.222 -1.23 -1.06 -2.548 -2.68 -1.48 -0.964 -0.970913476664919 -0.951138414986633 -2.013 -0.9811 3214470 Ald1-H_000723 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G14 compound treatment -1.5 -1.51 -1.29 -1.226 -1.36 -0.75 -1.097 -1.10391347666492 -1.08142954002875 -1.8037 -0.9777 3214472 Ald1-H_000724 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(C#N)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G15 compound treatment -1.771 -1.78 -1.52 -0.622 -0.753 -0.42 -2.241 -2.24791347666492 -2.20212914189475 -2.3918 -0.8824 3214474 Ald1-H_000725 ONC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G16 compound treatment -0.515 -0.527 -0.45 0.105 -0.0258 -0.01 0.393 0.386086523335081 0.378222913450571 -0.05 -0.0849 3214476 Ald1-H_000726 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G17 compound treatment -0.816 -0.828 -0.71 0.766 0.635 0.35 -1.464 -1.47091347666492 -1.44095467454345 -1.038 -0.6316 3214478 Ald1-H_000727 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G18 compound treatment -0.452 -0.464 -0.4 -0.73 -0.861 -0.48 -1.357 -1.36391347666492 -1.33613399499829 -1.2751 -0.8658 3214480 Ald1-H_000728 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G19 mock treatment -0.034 -0.0459 -0.04 0.091 -0.0398 -0.02 0.077 0.0700865233350813 0.0686590374106623 0.0043 0.0523 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G20 mock treatment 0.5 0.488 0.42 0.281 0.15 0.08 0.346 0.339086523335081 0.33218018505223 0.4807 0.8904 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G21 compound treatment -0.906 -0.918 -0.78 -0.522 -0.653 -0.36 -0.679 -0.685913476664919 -0.671943147039247 -1.0494 -0.9589 3214482 Ald1-H_000729 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G22 compound treatment -1.069 -1.08 -0.92 -0.95 -1.08 -0.6 -0.643 -0.649913476664919 -0.636676376351156 -1.246 -0.9801 3214484 Ald1-H_000730 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G23 compound treatment -0.765 -0.777 -0.66 -0.685 -0.816 -0.45 -1.639 -1.64591347666492 -1.61239036538834 -1.5747 -0.8743 3214486 Ald1-H_000731 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 G24 compound treatment 0.483 0.471 0.4 0.516 0.385 0.21 -0.057 -0.0639134766649187 -0.0626117201505649 0.3193 0.6943 3214488 Ald1-H_000732 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H01 compound treatment -0.412 -0.424 -0.36 -1.342 -1.47 -0.81 0.139 0.132086523335081 0.129396253595708 -0.6045 -0.6714 3214490 Ald1-H_000733 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H02 compound treatment -0.062 -0.0739 -0.06 0.39 0.259 0.14 0.438 0.431086523335081 0.422306376810685 0.29 0.644 3214492 Ald1-H_000734 ONC(=O)CCCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H03 mock treatment 0.222 0.21 0.18 0.222 0.0912 0.05 0.344 0.337086523335081 0.330220920014003 0.3235 0.8528 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H04 mock treatment -0.419 -0.431 -0.37 -0.257 -0.388 -0.21 -0.033 -0.0399134766649187 -0.0391005396918377 -0.359 -0.8388 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H05 compound treatment 0.152 0.14 0.12 0.042 -0.0888 -0.05 0.3 0.293086523335081 0.287117089173003 0.2066 0.656 3214494 Ald1-H_000735 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H06 compound treatment 0.355 0.343 0.29 0.439 0.308 0.17 0.39 0.383086523335081 0.37528401589323 0.4844 0.9575 3214496 Ald1-H_000736 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H07 compound treatment 0.182 0.17 0.15 -1.067 -1.2 -0.66 -0.296 -0.302913476664919 -0.296743892218724 -0.4695 -0.6346 3214498 Ald1-H_000737 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H08 compound treatment -1.167 -1.18 -1.01 -0.577 -0.708 -0.39 -0.167 -0.173913476664919 -0.170371297253065 -0.9062 -0.8279 3214500 Ald1-H_000738 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H09 compound treatment -2.032 -2.04 -1.75 -0.61 -0.741 -0.41 -1.171 -1.17791347666492 -1.15392234644316 -1.9116 -0.8958 3214502 Ald1-H_000739 Oc1cc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H10 compound treatment -0.661 -0.673 -0.58 -1.026 -1.16 -0.64 -1.667 -1.67391347666492 -1.63982007592352 -1.648 -0.89 3214504 Ald1-H_000740 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H11 compound treatment -3.162 -3.17 -2.71 -1.685 -1.82 -1.0 -2.698 -2.70491347666492 -2.64982120312968 -3.6761 -0.9369 3214506 Ald1-H_000741 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H12 compound treatment -2.836 -2.85 -2.44 0.206 0.0752 0.04 -1.547 -1.55391347666492 -1.52226417362988 -2.2608 -0.7872 3214508 Ald1-H_000742 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H13 compound treatment -0.622 -0.634 -0.54 -0.468 -0.599 -0.33 -0.075 -0.0819134766649187 -0.0802451054946104 -0.5503 -0.8597 3214510 Ald1-H_000743 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H14 compound treatment -1.6 -1.61 -1.38 -0.659 -0.79 -0.44 -0.677 -0.683913476664919 -0.669983882001019 -1.4346 -0.9003 3214512 Ald1-H_000744 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H15 compound treatment -0.895 -0.907 -0.78 -0.19 -0.321 -0.18 0.086 0.0790865233350813 0.077475730082685 -0.5053 -0.6323 3214514 Ald1-H_000745 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H16 compound treatment -2.545 -2.56 -2.19 -0.632 -0.763 -0.42 -1.686 -1.69291347666492 -1.65843309378668 -2.4632 -0.8872 3214516 Ald1-H_000746 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H17 compound treatment -0.029 -0.0409 -0.03 0.474 0.343 0.19 -1.559 -1.56591347666492 -1.53401976385925 -0.7963 -0.5151 3214518 Ald1-H_000747 CC1=C(C/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H18 compound treatment -3.0 -3.01 -2.58 -1.981 -2.11 -1.17 -2.079 -2.08591347666492 -2.04342867379834 -3.3405 -0.9575 3214520 Ald1-H_000748 CC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H19 mock treatment 0.3 0.288 0.25 0.5 0.369 0.2 0.567 0.560086523335081 0.548678971776344 0.5768 0.9082 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H20 mock treatment 0.429 0.417 0.36 0.321 0.19 0.11 -0.6 -0.606913476664919 -0.594552178029269 -0.0767 -0.1093 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H21 compound treatment -0.447 -0.459 -0.39 0.256 0.125 0.07 -1.439 -1.44591347666492 -1.41646386156561 -1.0044 -0.6826 3214522 Ald1-H_000749 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H22 compound treatment -2.05 -2.06 -1.76 -0.018 -0.149 -0.08 -0.625 -0.631913476664919 -0.61904299100711 -1.4228 -0.7607 3214524 Ald1-H_000750 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H23 compound treatment -0.953 -0.965 -0.83 -1.048 -1.18 -0.65 -0.977 -0.983913476664919 -0.96387363773511 -1.4089 -0.9879 3214526 Ald1-H_000751 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 H24 compound treatment -0.575 -0.587 -0.5 0.015 -0.116 -0.06 -0.476 -0.482913476664919 -0.473077745659178 -0.5998 -0.866 3214528 Ald1-H_000752 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I01 compound treatment 0.042 0.0301 0.03 -0.258 -0.389 -0.21 0.476 0.469086523335081 0.459532412537003 0.1561 0.3074 3214530 Ald1-H_000753 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)NO)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I02 compound treatment -0.583 -0.595 -0.51 -0.3 -0.431 -0.24 -0.333 -0.339913476664919 -0.332990295425929 -0.6234 -0.9548 3214532 Ald1-H_000754 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I03 compound treatment -0.875 -0.887 -0.76 -0.684 -0.815 -0.45 -1.125 -1.13191347666492 -1.10885925056393 -1.338 -0.9444 3214534 Ald1-H_000755 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I04 compound treatment 0.179 0.167 0.14 -0.139 -0.27 -0.15 -0.625 -0.631913476664919 -0.61904299100711 -0.361 -0.5532 3214536 Ald1-H_000756 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I05 mock treatment -0.231 -0.243 -0.21 -0.375 -0.506 -0.28 0.042 0.0350865233350813 0.034371899241685 -0.2614 -0.7471 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I06 mock treatment -0.63 -0.642 -0.55 0.333 0.202 0.11 0.238 0.231086523335081 0.226379872987958 -0.1217 -0.2014 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I07 compound treatment -0.174 -0.186 -0.16 -1.069 -1.2 -0.66 -0.407 -0.413913476664919 -0.405483101840338 -0.7087 -0.8933 3214538 Ald1-H_000757 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I08 compound treatment 0.185 0.173 0.15 -0.138 -0.269 -0.15 -0.556 -0.562913476664919 -0.551448347188269 -0.3187 -0.5401 3214540 Ald1-H_000758 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I09 compound treatment -0.913 -0.925 -0.79 -0.763 -0.894 -0.49 -1.517 -1.52391347666492 -1.49287519805647 -1.6037 -0.9111 3214542 Ald1-H_000759 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I10 compound treatment -0.885 -0.897 -0.77 0.382 0.251 0.14 -1.423 -1.42991347666492 -1.40078974125979 -1.1714 -0.7307 3214544 Ald1-H_000760 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I11 compound treatment -0.558 -0.57 -0.49 0.349 0.218 0.12 -1.5 -1.50691347666492 -1.47622144523154 -1.064 -0.6824 3214546 Ald1-H_000761 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I12 compound treatment -1.256 -1.27 -1.08 0.186 0.0552 0.03 -0.559 -0.565913476664919 -0.55438724474561 -0.9284 -0.7622 3214548 Ald1-H_000762 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I13 compound treatment -0.714 -0.726 -0.62 -1.32 -1.45 -0.8 0.15 0.143086523335081 0.140172211305958 -0.7403 -0.7233 3214550 Ald1-H_000763 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I14 compound treatment -0.565 -0.577 -0.49 -0.136 -0.267 -0.15 -0.3 -0.306913476664919 -0.300662422295178 -0.5435 -0.9116 3214552 Ald1-H_000764 Oc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I15 compound treatment -0.441 -0.453 -0.39 0.0 -0.131 -0.07 -1.478 -1.48491347666492 -1.45466952981104 -1.1052 -0.7333 3214554 Ald1-H_000765 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I16 compound treatment -1.588 -1.6 -1.37 -0.366 -0.497 -0.27 -1.125 -1.13191347666492 -1.10885925056393 -1.5885 -0.8913 3214556 Ald1-H_000766 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I17 compound treatment -0.552 -0.564 -0.48 -1.0 -1.13 -0.62 -1.364 -1.37091347666492 -1.34299142263209 -1.4146 -0.9081 3214558 Ald1-H_000767 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I18 compound treatment -0.24 -0.252 -0.22 0.179 0.0482 0.03 -0.053 -0.0599134766649187 -0.0586931900741104 -0.1429 -0.6355 3214560 Ald1-H_000768 Oc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I19 compound treatment 0.087 0.0751 0.06 -0.542 -0.673 -0.37 -0.842 -0.848913476664919 -0.831623247654769 -0.6577 -0.7202 3214562 Ald1-H_000769 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I20 compound treatment 0.269 0.257 0.22 -0.074 -0.205 -0.11 0.083 0.0760865233350813 0.0745368325253441 0.1046 0.4051 3214564 Ald1-H_000770 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I21 mock treatment 0.136 0.124 0.11 -0.156 -0.287 -0.16 -0.038 -0.0449134766649187 -0.0439987022874059 -0.0556 -0.2842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I22 mock treatment 0.7 0.688 0.59 0.212 0.0812 0.04 0.28 0.273086523335081 0.26752443879073 0.5201 0.8027 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I23 compound treatment -1.37 -1.38 -1.18 0.0 -0.131 -0.07 -2.167 -2.17391347666492 -2.12963633548034 -1.9535 -0.8017 3214566 Ald1-H_000771 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 I24 compound treatment 0.022 0.0101 0.01 -0.475 -0.606 -0.33 -0.351 -0.357913476664919 -0.350623680769974 -0.3907 -0.8058 3214568 Ald1-H_000772 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J01 compound treatment -1.517 -1.53 -1.31 -0.886 -1.02 -0.56 -0.136 -0.142913476664919 -0.140002689160542 -1.16 -0.8113 3214570 Ald1-H_000773 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J02 compound treatment -1.462 -1.47 -1.26 -1.08 -1.21 -0.67 -1.148 -1.15491347666492 -1.13139079850354 -1.7672 -0.9704 3214571 Ald1-H_000774 ONC(=O)CCCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J03 compound treatment -0.219 -0.231 -0.2 -1.037 -1.17 -0.65 -1.182 -1.18891347666492 -1.16469830415341 -1.159 -0.861 3214572 Ald1-H_000775 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J04 compound treatment -0.636 -0.648 -0.55 -0.361 -0.492 -0.27 -2.125 -2.13191347666492 -2.08849176967756 -1.6826 -0.7726 3214573 Ald1-H_000776 ONC(=O)CCCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J05 mock treatment 0.182 0.17 0.15 -0.094 -0.225 -0.12 0.458 0.451086523335081 0.441899027192958 0.2674 0.5553 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J06 mock treatment 0.2 0.188 0.16 0.0 -0.131 -0.07 -0.042 -0.0489134766649187 -0.0479172323638604 0.0235 0.1284 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J07 compound treatment -0.684 -0.696 -0.6 -0.692 -0.823 -0.45 -1.0 -1.00691347666492 -0.986405185674724 -1.1756 -0.9492 3214574 Ald1-H_000777 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J08 compound treatment -1.0 -1.01 -0.87 0.269 0.138 0.08 -1.091 -1.09791347666492 -1.07555174491406 -1.0764 -0.7786 3214575 Ald1-H_000778 ONC(=O)CCCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J09 compound treatment -0.733 -0.745 -0.64 -0.292 -0.423 -0.23 -1.071 -1.07791347666492 -1.05595909453179 -1.1123 -0.8862 3214215 Ald1-H_000779 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J10 mock treatment -0.333 -0.345 -0.29 0.548 0.417 0.23 0.045 0.0380865233350813 0.0373107967990259 -0.0156 -0.0415 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J11 compound treatment -0.244 -0.256 -0.22 0.0 -0.131 -0.07 -0.917 -0.923913476664919 -0.905095686588292 -0.6906 -0.7394 3214576 Ald1-H_000780 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J12 compound treatment -0.5 -0.512 -0.44 -0.75 -0.881 -0.49 -0.862 -0.868913476664919 -0.851215898037042 -1.0252 -0.9547 3214578 Ald1-H_000781 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J13 compound treatment -1.821 -1.83 -1.57 -1.562 -1.69 -0.94 -1.6 -1.60691347666492 -1.57418469714291 -2.3538 -0.9766 3214580 Ald1-H_000782 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/CCC2CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J14 compound treatment -0.619 -0.631 -0.54 -0.824 -0.955 -0.53 -1.111 -1.11791347666492 -1.09514439529634 -1.2484 -0.9387 3214582 Ald1-H_000783 ONC(=O)CCCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J15 compound treatment -0.543 -0.555 -0.47 -1.267 -1.4 -0.77 -0.913 -0.919913476664919 -0.901177156511837 -1.2402 -0.9702 3214584 Ald1-H_000784 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J16 compound treatment -2.289 -2.3 -1.97 -1.429 -1.56 -0.86 -1.846 -1.85291347666492 -1.81517429684486 -2.6816 -0.9535 3214586 Ald1-H_000785 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J17 compound treatment 0.0 -0.0119 -0.01 0.257 0.126 0.07 -0.04 -0.0469134766649187 -0.0459579673256331 0.0079 0.0935 3214588 Ald1-H_000786 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J18 compound treatment -0.324 -0.336 -0.29 -1.057 -1.19 -0.66 -0.25 -0.256913476664919 -0.251680796339497 -0.6901 -0.9087 3214590 Ald1-H_000787 ONC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J19 compound treatment -1.0 -1.01 -0.87 -0.159 -0.29 -0.16 -0.786 -0.792913476664919 -0.776763826584406 -1.0405 -0.8865 3214215 Ald1-H_000788 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J20 mock treatment -0.25 -0.262 -0.22 0.149 0.0182 0.01 0.125 0.118086523335081 0.115681398328117 -0.0567 -0.2247 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J21 mock treatment 0.0 -0.0119 -0.01 0.333 0.202 0.11 0.138 0.131086523335081 0.128416621076594 0.1328 0.7787 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J22 mock treatment 0.467 0.455 0.39 0.098 -0.0328 -0.02 0.5 0.493086523335081 0.48304359299573 0.4931 0.7946 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J23 compound treatment 0.354 0.342 0.29 0.41 0.279 0.15 0.034 0.0270865233350813 0.0265348390887759 0.2733 0.8237 3214215 Ald1-H_000789 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 J24 mock treatment 0.25 0.238 0.2 0.63 0.499 0.28 0.308 0.301086523335081 0.294954149325912 0.4471 0.9886 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K01 compound treatment -2.077 -2.09 -1.79 -1.241 -1.37 -0.76 -1.962 -1.96891347666492 -1.92881166906204 -2.5825 -0.9439 3214592 Ald1-H_000790 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K02 compound treatment -1.393 -1.4 -1.2 -1.926 -2.06 -1.14 -1.56 -1.56691347666492 -1.53499939637836 -2.236 -0.991 3214594 Ald1-H_000791 COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K03 compound treatment -1.759 -1.77 -1.51 0.214 0.0832 0.05 -0.333 -0.339913476664919 -0.332990295425929 -1.04 -0.6705 3214596 Ald1-H_000792 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K04 compound treatment -1.393 -1.4 -1.2 -0.655 -0.786 -0.43 -1.786 -1.79291347666492 -1.75639634569804 -1.9583 -0.9017 3214598 Ald1-H_000793 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K05 compound treatment -0.818 -0.83 -0.71 -0.163 -0.294 -0.16 -1.233 -1.23991347666492 -1.2146595626282 -1.2047 -0.8507 3214600 Ald1-H_000794 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K06 compound treatment -0.031 -0.0429 -0.04 -1.886 -2.02 -1.11 -0.806 -0.812913476664919 -0.796356476966678 -1.1244 -0.8206 3214602 Ald1-H_000795 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K07 mock treatment 0.733 0.721 0.62 -0.439 -0.57 -0.31 0.344 0.337086523335081 0.330220920014003 0.3649 0.4756 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K08 mock treatment 0.429 0.417 0.36 0.129 -0.00181 0.0 0.034 0.0270865233350813 0.0265348390887759 0.2207 0.617 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K09 compound treatment -0.742 -0.754 -0.64 -0.652 -0.783 -0.43 -0.767 -0.773913476664919 -0.758150808721246 -1.0597 -0.9765 3214604 Ald1-H_000796 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)NO)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K10 compound treatment -1.786 -1.8 -1.54 -1.0 -1.13 -0.62 -0.727 -0.733913476664919 -0.718965507956701 -1.6635 -0.9198 3214606 Ald1-H_000797 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K11 compound treatment -1.056 -1.07 -0.91 0.059 -0.0718 -0.04 -0.862 -0.868913476664919 -0.851215898037042 -1.0416 -0.8339 3214608 Ald1-H_000798 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)NO)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K12 compound treatment -1.027 -1.04 -0.89 0.452 0.321 0.18 -0.31 -0.316913476664919 -0.310458747486315 -0.5896 -0.6157 3214610 Ald1-H_000799 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K13 compound treatment -1.548 -1.56 -1.33 -2.125 -2.26 -1.25 -1.484 -1.49091347666492 -1.46054732492572 -2.3331 -0.9979 3214612 Ald1-H_000800 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K14 compound treatment -1.828 -1.84 -1.57 -0.85 -0.981 -0.54 -2.37 -2.37691347666492 -2.3285017368604 -2.5656 -0.8965 3214614 Ald1-H_000801 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K15 mock treatment -0.067 -0.0789 -0.07 0.226 0.0952 0.05 -0.179 -0.185913476664919 -0.182126887482429 -0.1137 -0.5652 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K16 mock treatment 0.432 0.42 0.36 0.229 0.0982 0.05 0.3 0.293086523335081 0.287117089173003 0.4045 0.8735 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K17 compound treatment -0.613 -0.625 -0.53 0.029 -0.102 -0.06 -1.172 -1.17891347666492 -1.15490197896227 -1.0078 -0.7912 3214616 Ald1-H_000802 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K18 compound treatment -0.937 -0.949 -0.81 -0.528 -0.659 -0.36 -0.633 -0.639913476664919 -0.626880051160019 -1.0406 -0.9564 3214618 Ald1-H_000803 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K19 compound treatment -0.529 -0.541 -0.46 -1.967 -2.1 -1.16 0.391 0.384086523335081 0.376263648412344 -0.7191 -0.5516 3214620 Ald1-H_000804 ONC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K20 compound treatment -0.267 -0.279 -0.24 -0.114 -0.245 -0.14 -1.103 -1.10991347666492 -1.08730733514343 -0.8435 -0.7523 3214622 Ald1-H_000805 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K21 compound treatment -0.611 -0.623 -0.53 0.824 0.693 0.38 -0.405 -0.411913476664919 -0.40352383680211 -0.3193 -0.4146 3214624 Ald1-H_000806 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K22 compound treatment -0.968 -0.98 -0.84 0.256 0.125 0.07 -0.152 -0.158913476664919 -0.15567680946636 -0.5337 -0.6242 3214626 Ald1-H_000807 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K23 mock treatment 0.29 0.278 0.24 0.051 -0.0798 -0.04 0.48 0.473086523335081 0.463450942613458 0.3794 0.7258 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 K24 mock treatment -0.711 -0.723 -0.62 -0.956 -1.09 -0.6 0.032 0.0250865233350813 0.0245755740505487 -0.6894 -0.7996 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L01 compound treatment 0.433 0.421 0.36 0.281 0.15 0.08 -0.148 -0.154913476664919 -0.151758279389906 0.1682 0.4211 3214628 Ald1-H_000808 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L02 compound treatment 0.0 -0.0119 -0.01 0.094 -0.0368 -0.02 0.3 0.293086523335081 0.287117089173003 0.1482 0.5144 3214630 Ald1-H_000809 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L03 compound treatment -1.935 -1.95 -1.66 -0.553 -0.684 -0.38 -1.0 -1.00691347666492 -0.986405185674724 -1.7488 -0.887 3214632 Ald1-H_000810 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L04 compound treatment -1.381 -1.39 -1.19 -0.744 -0.875 -0.48 -0.206 -0.212913476664919 -0.208576965498497 -1.0872 -0.8349 3214634 Ald1-H_000811 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L05 compound treatment -0.971 -0.983 -0.84 -0.462 -0.593 -0.33 -0.5 -0.506913476664919 -0.496588926117906 -0.9611 -0.9334 3214636 Ald1-H_000812 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L06 compound treatment -0.971 -0.983 -0.84 -1.579 -1.71 -0.94 -0.667 -0.673913476664919 -0.660187556809883 -1.4119 -0.9898 3214638 Ald1-H_000813 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L07 mock treatment -1.0 -1.01 -0.87 0.156 0.0252 0.01 -0.25 -0.256913476664919 -0.251680796339497 -0.6368 -0.7066 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L08 mock treatment -0.04 -0.0519 -0.04 -0.033 -0.164 -0.09 0.0 -0.00691347666491874 -0.00677266656108768 -0.0818 -0.8094 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L09 compound treatment -0.345 -0.357 -0.31 0.194 0.0632 0.03 -0.083 -0.0899134766649188 -0.0880821656475195 -0.2069 -0.6474 3214640 Ald1-H_000814 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L10 compound treatment -0.296 -0.308 -0.26 0.677 0.546 0.3 -0.933 -0.939913476664919 -0.92076980689411 -0.5093 -0.5072 3214641 Ald1-H_000815 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L11 compound treatment -1.161 -1.17 -1.0 -0.095 -0.226 -0.12 -0.875 -0.881913476664919 -0.863951120785519 -1.1499 -0.8648 3214642 Ald1-H_000816 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L12 compound treatment 0.579 0.567 0.48 0.159 0.0282 0.02 -1.105 -1.11191347666492 -1.08926660018166 -0.3399 -0.2851 3214643 Ald1-H_000817 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L13 compound treatment -0.853 -0.865 -0.74 -0.657 -0.788 -0.44 0.296 0.289086523335081 0.283198559096549 -0.5148 -0.5697 3214644 Ald1-H_000818 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L14 compound treatment -1.067 -1.08 -0.92 -1.4 -1.53 -0.85 -0.808 -0.814913476664919 -0.798315742004906 -1.482 -0.9982 3214646 Ald1-H_000819 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L15 mock treatment 0.586 0.574 0.49 0.308 0.177 0.1 0.231 0.224086523335081 0.219522445354162 0.4667 0.8538 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L16 mock treatment -0.433 -0.445 -0.38 0.447 0.316 0.17 -0.935 -0.941913476664919 -0.922729071932337 -0.6515 -0.643 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L17 compound treatment -0.576 -0.588 -0.5 -0.19 -0.321 -0.18 -2.033 -2.03991347666492 -1.99836557791911 -1.5463 -0.7477 3214648 Ald1-H_000820 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L18 compound treatment -0.719 -0.731 -0.62 -1.194 -1.32 -0.73 -1.429 -1.43591347666492 -1.40666753637447 -1.5957 -0.9361 3214650 Ald1-H_000821 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L19 compound treatment -1.393 -1.4 -1.2 0.154 0.0232 0.01 -1.565 -1.57191347666492 -1.53989755897393 -1.5752 -0.8065 3214652 Ald1-H_000822 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L20 compound treatment 0.0 -0.0119 -0.01 0.5 0.369 0.2 -0.792 -0.798913476664919 -0.782641621699087 -0.3399 -0.4202 3214654 Ald1-H_000823 ONC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L21 compound treatment -1.63 -1.64 -1.4 -0.292 -0.423 -0.23 -0.92 -0.926913476664919 -0.908034584145633 -1.4697 -0.8706 3214656 Ald1-H_000824 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L22 compound treatment -1.379 -1.39 -1.19 -0.429 -0.56 -0.31 -1.361 -1.36791347666492 -1.34005252507475 -1.6389 -0.9014 3214658 Ald1-H_000825 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L23 mock treatment 0.786 0.774 0.66 0.794 0.663 0.37 0.0 -0.00691347666491874 -0.00677266656108768 0.5899 0.7796 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 L24 mock treatment 0.083 0.0711 0.06 0.184 0.0532 0.03 0.282 0.275086523335081 0.269483703828958 0.2077 0.7475 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M01 compound treatment -0.842 -0.854 -0.73 -0.233 -0.364 -0.2 -0.789 -0.795913476664919 -0.779702724141746 -0.9878 -0.9088 3214660 Ald1-H_000826 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M02 compound treatment 0.417 0.405 0.35 0.591 0.46 0.25 -0.05 -0.0569134766649187 -0.0557542925167695 0.3146 0.7261 3214662 Ald1-H_000827 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M03 compound treatment -1.513 -1.52 -1.3 -0.286 -0.417 -0.23 -1.407 -1.41391347666492 -1.38511562095397 -1.6855 -0.8796 3214664 Ald1-H_000828 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M04 compound treatment -0.462 -0.474 -0.41 -0.884 -1.01 -0.56 -1.154 -1.16091347666492 -1.13726859361822 -1.2143 -0.9122 3214666 Ald1-H_000829 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M05 compound treatment -0.778 -0.79 -0.68 -1.037 -1.17 -0.65 -1.208 -1.21491347666492 -1.19016874965036 -1.4497 -0.9582 3214668 Ald1-H_000830 ONC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M06 compound treatment 0.034 0.0221 0.02 0.357 0.226 0.12 -0.15 -0.156913476664919 -0.153717544428133 -0.0057 -0.0284 3214670 Ald1-H_000831 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(F)ccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M07 compound treatment 0.074 0.0621 0.05 -1.192 -1.32 -0.73 -1.136 -1.14291347666492 -1.11963520827418 -1.0378 -0.7755 3214672 Ald1-H_000832 ONC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M08 compound treatment 0.52 0.508 0.43 0.563 0.432 0.24 -1.0 -1.00691347666492 -0.986405185674724 -0.1808 -0.1637 3214674 Ald1-H_000833 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M09 mock treatment -0.192 -0.204 -0.17 0.194 0.0632 0.03 -0.194 -0.200913476664919 -0.196821375269133 -0.1941 -0.7319 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M10 mock treatment -0.533 -0.545 -0.47 -0.939 -1.07 -0.59 0.32 0.313086523335081 0.306709739555276 -0.4333 -0.533 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M11 compound treatment -0.55 -0.562 -0.48 0.404 0.273 0.15 -1.033 -1.03991347666492 -1.01873305880547 -0.7784 -0.685 3214676 Ald1-H_000834 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M12 compound treatment -0.809 -0.821 -0.7 0.077 -0.0538 -0.03 0.622 0.615086523335081 0.602558760327594 -0.0745 -0.0805 3214678 Ald1-H_000835 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M13 mock treatment 0.042 0.0301 0.03 -0.269 -0.4 -0.22 0.211 0.204086523335081 0.19992979497189 0.0027 0.0092 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M14 mock treatment 0.077 0.0651 0.06 -0.7 -0.831 -0.46 0.053 0.0460865233350813 0.045147856951935 -0.2069 -0.4452 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M15 compound treatment -0.7 -0.712 -0.61 0.69 0.559 0.31 -0.167 -0.173913476664919 -0.170371297253065 -0.2714 -0.3857 3214680 Ald1-H_000836 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M16 compound treatment -1.314 -1.33 -1.13 0.794 0.663 0.37 -2.0 -2.00691347666492 -1.96603770478836 -1.5781 -0.6864 3214682 Ald1-H_000837 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M17 compound treatment -0.379 -0.391 -0.33 -1.824 -1.95 -1.08 -1.52 -1.52691347666492 -1.49581409561381 -1.6803 -0.8961 3214684 Ald1-H_000838 ONC(=O)CCCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M18 compound treatment -0.13 -0.142 -0.12 0.034 -0.0968 -0.05 -0.571 -0.577913476664919 -0.566142834974974 -0.4278 -0.7357 3214686 Ald1-H_000839 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M19 compound treatment -0.324 -0.336 -0.29 -1.083 -1.21 -0.67 -0.704 -0.710913476664919 -0.696433960017087 -0.9552 -0.9469 3214688 Ald1-H_000840 ONC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M20 compound treatment -0.68 -0.692 -0.59 -0.205 -0.336 -0.19 -0.506 -0.512913476664919 -0.502466721232588 -0.7388 -0.9257 3214690 Ald1-H_000841 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccoc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M21 compound treatment 0.364 0.352 0.3 -0.15 -0.281 -0.16 0.107 0.100086523335081 0.0980480129840714 0.1409 0.3994 3214692 Ald1-H_000842 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M22 compound treatment 0.034 0.0221 0.02 0.0 -0.131 -0.07 -0.818 -0.824913476664919 -0.808112067196042 -0.4974 -0.6129 3214694 Ald1-H_000843 Oc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M23 compound treatment -1.615 -1.63 -1.39 0.652 0.521 0.29 -1.517 -1.52391347666492 -1.49287519805647 -1.4988 -0.7273 3214696 Ald1-H_000844 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 M24 compound treatment -0.568 -0.58 -0.5 -0.051 -0.182 -0.1 0.029 0.0220865233350813 0.0216366764932078 -0.3318 -0.6552 3214698 Ald1-H_000845 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N01 compound treatment -1.267 -1.28 -1.09 -1.194 -1.32 -0.73 -1.143 -1.14991347666492 -1.12649263590797 -1.7044 -0.9839 3214700 Ald1-H_000846 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N02 compound treatment -0.316 -0.328 -0.28 -0.722 -0.853 -0.47 -1.458 -1.46491347666492 -1.43507687942877 -1.2625 -0.8218 3214702 Ald1-H_000847 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N03 compound treatment -0.05 -0.0619 -0.05 -0.029 -0.16 -0.09 -0.174 -0.180913476664919 -0.17722872488686 -0.1839 -0.897 3214704 Ald1-H_000848 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N04 compound treatment -2.194 -2.21 -1.89 -0.622 -0.753 -0.42 -1.552 -1.55891347666492 -1.52716233622545 -2.2109 -0.8979 3214706 Ald1-H_000849 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N05 compound treatment -0.937 -0.949 -0.81 -0.516 -0.647 -0.36 0.04 0.0330865233350813 0.0324126342034578 -0.6561 -0.7395 3214708 Ald1-H_000850 O[C@@H](/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N06 compound treatment -1.172 -1.18 -1.01 -0.722 -0.853 -0.47 -0.652 -0.658913476664919 -0.645493069023178 -1.2292 -0.9531 3214710 Ald1-H_000851 ONC(=O)CCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N07 compound treatment -0.406 -0.418 -0.36 -0.382 -0.513 -0.28 -0.033 -0.0399134766649187 -0.0391005396918377 -0.3925 -0.8575 3214712 Ald1-H_000852 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N08 compound treatment -1.32 -1.33 -1.14 0.419 0.288 0.16 -1.185 -1.19191347666492 -1.16763720171075 -1.2397 -0.7565 3214713 Ald1-H_000853 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N09 mock treatment 0.207 0.195 0.17 0.333 0.202 0.11 0.207 0.200086523335081 0.196011264895435 0.274 0.9765 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N10 mock treatment 0.594 0.582 0.5 0.553 0.422 0.23 0.143 0.136086523335081 0.133314783672162 0.4991 0.8822 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N11 compound treatment 0.109 0.0971 0.08 0.273 0.142 0.08 -0.88 -0.886913476664919 -0.868849283381087 -0.4083 -0.4659 3214714 Ald1-H_000854 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N12 compound treatment -1.278 -1.29 -1.1 -0.467 -0.598 -0.33 -1.194 -1.20091347666492 -1.17645389438277 -1.5068 -0.9153 3214716 Ald1-H_000855 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N13 mock treatment -0.185 -0.197 -0.17 0.148 0.0172 0.01 -0.238 -0.244913476664919 -0.239925206110133 -0.2302 -0.7851 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N14 mock treatment 1.095 1.08 0.89 0.077 -0.0538 -0.03 0.095 0.0880865233350813 0.0862924227547077 0.5441 0.611 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N15 compound treatment 0.029 0.0171 0.01 -0.28 -0.411 -0.23 -0.708 -0.714913476664919 -0.700352490093542 -0.527 -0.7156 3214718 Ald1-H_000856 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N16 compound treatment -1.676 -1.69 -1.44 -1.314 -1.44 -0.8 -0.308 -0.314913476664919 -0.308499482448088 -1.4724 -0.8775 3214720 Ald1-H_000857 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N17 compound treatment -1.219 -1.23 -1.05 -0.171 -0.302 -0.17 -0.462 -0.468913476664919 -0.459362890391588 -0.9692 -0.8352 3214722 Ald1-H_000858 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N18 compound treatment -1.389 -1.4 -1.2 -1.098 -1.23 -0.68 -1.071 -1.07791347666492 -1.05595909453179 -1.6933 -0.9758 3214724 Ald1-H_000859 ONC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N19 compound treatment -0.741 -0.753 -0.64 -1.344 -1.47 -0.82 -0.833 -0.839913476664919 -0.822806554982746 -1.3173 -0.9941 3214726 Ald1-H_000860 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N20 compound treatment -1.133 -1.14 -0.98 -0.2 -0.331 -0.18 -1.75 -1.75691347666492 -1.72112957500995 -1.6644 -0.837 3214728 Ald1-H_000861 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N21 compound treatment -1.414 -1.43 -1.22 0.057 -0.0738 -0.04 -1.714 -1.72091347666492 -1.68586280432186 -1.7008 -0.8173 3214730 Ald1-H_000862 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)Nc4ccccc4O)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N22 compound treatment 0.667 0.655 0.56 0.154 0.0232 0.01 -0.75 -0.756913476664919 -0.741497055896315 -0.0973 -0.1047 3214732 Ald1-H_000863 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N23 compound treatment 0.327 0.315 0.27 -0.263 -0.394 -0.22 0.481 0.474086523335081 0.464430575132571 0.2981 0.5145 3214734 Ald1-H_000864 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(c(F)c2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 N24 compound treatment -0.118 -0.13 -0.11 1.054 0.923 0.5 -1.225 -1.23191347666492 -1.20682250247529 -0.4738 -0.3616 3214736 Ald1-H_000865 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O01 compound treatment -0.828 -0.84 -0.72 -1.75 -1.88 -1.04 -1.333 -1.33991347666492 -1.31262281453956 -1.7726 -0.973 3214738 Ald1-H_000866 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O02 compound treatment -1.267 -1.28 -1.09 -0.821 -0.952 -0.53 0.25 0.243086523335081 0.238135463217321 -0.7976 -0.645 3214740 Ald1-H_000867 OCCOc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O03 compound treatment -0.429 -0.441 -0.38 -0.366 -0.497 -0.27 -0.355 -0.361913476664919 -0.354542210846428 -0.5809 -0.9915 3214742 Ald1-H_000868 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O04 compound treatment -1.452 -1.46 -1.25 -0.405 -0.536 -0.3 -0.552 -0.558913476664919 -0.547529817111815 -1.2098 -0.8654 3214744 Ald1-H_000869 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O05 compound treatment -0.037 -0.0489 -0.04 1.1 0.969 0.51 -0.897 -0.903913476664919 -0.885503036206019 -0.2403 -0.2348 3214746 Ald1-H_000870 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O06 compound treatment -0.742 -0.754 -0.64 -1.061 -1.19 -0.66 -1.077 -1.08391347666492 -1.06183688964647 -1.3655 -0.9712 3214748 Ald1-H_000871 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O07 compound treatment 1.034 1.02 0.86 0.061 -0.0698 -0.04 0.5 0.493086523335081 0.48304359299573 0.7531 0.763 3214750 Ald1-H_000872 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O08 compound treatment -1.036 -1.05 -0.9 -0.568 -0.699 -0.39 -0.846 -0.852913476664919 -0.835541777731224 -1.2227 -0.9518 3214752 Ald1-H_000873 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O09 compound treatment -1.824 -1.84 -1.57 -1.0 -1.13 -0.62 -1.462 -1.46891347666492 -1.43899540950522 -2.0979 -0.9453 3214754 Ald1-H_000874 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O10 compound treatment -1.31 -1.32 -1.13 -1.086 -1.22 -0.67 -1.3 -1.30691347666492 -1.28029494140881 -1.78 -0.9698 3214756 Ald1-H_000875 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O11 mock treatment -0.481 -0.493 -0.42 0.286 0.155 0.09 -0.296 -0.302913476664919 -0.296743892218724 -0.3651 -0.6988 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O12 mock treatment -0.455 -0.467 -0.4 0.308 0.177 0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.1779 -0.4326 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O13 compound treatment -1.067 -1.08 -0.92 -2.241 -2.37 -1.31 -1.406 -1.41291347666492 -1.38413598843486 -2.0885 -0.9862 3214758 Ald1-H_000876 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O14 compound treatment -2.036 -2.05 -1.75 -0.667 -0.798 -0.44 -1.923 -1.92991347666492 -1.89060600081661 -2.3571 -0.9016 3214760 Ald1-H_000877 COc1cc(/C=C/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O15 compound treatment -0.607 -0.619 -0.53 -0.415 -0.546 -0.3 -1.341 -1.34791347666492 -1.32045987469247 -1.242 -0.8541 3214762 Ald1-H_000878 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O16 compound treatment -1.724 -1.74 -1.48 -1.424 -1.55 -0.86 -0.433 -0.439913476664919 -0.430953547337292 -1.6019 -0.9058 3214764 Ald1-H_000879 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O17 compound treatment -0.346 -0.358 -0.31 0.0 -0.131 -0.07 0.627 0.620086523335081 0.607456922923162 0.1323 0.1934 3214766 Ald1-H_000880 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O18 compound treatment -0.828 -0.84 -0.72 -0.781 -0.912 -0.5 -0.76 -0.766913476664919 -0.751293381087451 -1.1393 -0.9864 3214768 Ald1-H_000881 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O19 compound treatment -0.346 -0.358 -0.31 -0.436 -0.567 -0.31 -0.5 -0.506913476664919 -0.496588926117906 -0.6442 -0.973 3214770 Ald1-H_000882 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O20 compound treatment -0.296 -0.308 -0.26 -0.176 -0.307 -0.17 -1.042 -1.04891347666492 -1.0275497514775 -0.8431 -0.7849 3214772 Ald1-H_000883 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O21 compound treatment -1.258 -1.27 -1.09 -0.486 -0.617 -0.34 -1.405 -1.41191347666492 -1.38315635591575 -1.6223 -0.9057 3214774 Ald1-H_000884 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O22 compound treatment -0.529 -0.541 -0.46 -0.462 -0.593 -0.33 -0.276 -0.282913476664919 -0.277151241836451 -0.6162 -0.9767 3214776 Ald1-H_000885 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O23 compound treatment -2.103 -2.11 -1.81 -0.783 -0.914 -0.51 -0.115 -0.121913476664919 -0.119430406259156 -1.4046 -0.7466 3214778 Ald1-H_000886 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 O24 compound treatment -1.629 -1.64 -1.4 -0.419 -0.55 -0.3 -0.027 -0.0339134766649187 -0.0332227445771559 -1.0047 -0.6996 3214780 Ald1-H_000887 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P01 compound treatment -1.531 -1.54 -1.32 -1.667 -1.8 -0.99 0.259 0.252086523335081 0.246952155889344 -1.1927 -0.7142 3214782 Ald1-H_000888 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(o2)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P02 compound treatment -0.889 -0.901 -0.77 -0.259 -0.39 -0.22 0.16 0.153086523335081 0.149968536497094 -0.4825 -0.5929 3214784 Ald1-H_000889 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P03 compound treatment -0.576 -0.588 -0.5 0.31 0.179 0.1 -0.231 -0.237913476664919 -0.233067778476338 -0.3676 -0.6531 3214786 Ald1-H_000890 Cn1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P04 compound treatment -1.694 -1.71 -1.46 -1.128 -1.26 -0.7 0.29 0.283086523335081 0.277320763981867 -1.0837 -0.6609 3214788 Ald1-H_000891 Cn1cc(/C=N/NC(=O)CCCCCC(=O)NO)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P05 compound treatment -1.176 -1.19 -1.02 -0.853 -0.984 -0.54 -1.893 -1.89991347666492 -1.8612170252432 -1.9749 -0.9022 3214790 Ald1-H_000892 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P06 compound treatment -1.941 -1.95 -1.67 -2.047 -2.18 -1.2 -1.686 -1.69291347666492 -1.65843309378668 -2.6165 -0.9898 3214792 Ald1-H_000893 ONC(=O)CCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P07 compound treatment -1.231 -1.24 -1.06 -0.357 -0.488 -0.27 -1.217 -1.22391347666492 -1.19898544232238 -1.4615 -0.8995 3214794 Ald1-H_000894 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2=CCCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P08 compound treatment -0.955 -0.967 -0.83 -0.484 -0.615 -0.34 -1.087 -1.09391347666492 -1.07163321483761 -1.2922 -0.926 3214796 Ald1-H_000895 ONC(=O)CCCCCC(=O)N/N=C/C1=CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P09 compound treatment -0.192 -0.204 -0.17 -0.629 -0.76 -0.42 0.259 0.252086523335081 0.246952155889344 -0.2005 -0.3875 3214798 Ald1-H_000896 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P10 compound treatment 0.7 0.688 0.59 -0.5 -0.631 -0.35 -0.156 -0.162913476664919 -0.159595339542815 0.0463 0.0659 3214799 Ald1-H_000897 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P11 mock treatment 0.464 0.452 0.39 -1.0 -1.13 -0.62 0.207 0.200086523335081 0.196011264895435 -0.0244 -0.0321 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P12 mock treatment 1.114 1.1 0.89 0.652 0.521 0.29 0.029 0.0220865233350813 0.0216366764932078 0.6947 0.7397 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P13 compound treatment -0.679 -0.691 -0.59 -0.278 -0.409 -0.23 -0.303 -0.309913476664919 -0.303601319852519 -0.6468 -0.9219 3214800 Ald1-H_000898 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P14 compound treatment -0.414 -0.426 -0.36 -0.548 -0.679 -0.38 0.074 0.0670865233350813 0.0657201398533214 -0.3889 -0.738 3214802 Ald1-H_000899 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P15 compound treatment -0.667 -0.679 -0.58 -0.459 -0.59 -0.33 -0.577 -0.583913476664919 -0.572020630089656 -0.8536 -0.9725 3214804 Ald1-H_000900 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P16 compound treatment -0.158 -0.17 -0.15 -0.075 -0.206 -0.11 -0.133 -0.139913476664919 -0.137063791603201 -0.2287 -0.9949 3214806 Ald1-H_000901 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P17 compound treatment 0.1 0.0881 0.08 0.366 0.235 0.13 -0.548 -0.554913476664919 -0.54361128703536 -0.1953 -0.3463 3214808 Ald1-H_000902 C/C(=N\NC(=O)CCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P18 compound treatment -1.966 -1.98 -1.69 -1.667 -1.8 -0.99 -0.517 -0.523913476664919 -0.513242678942837 -1.8464 -0.9107 3214810 Ald1-H_000903 C/C(=N\NC(=O)CCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P19 compound treatment -1.167 -1.18 -1.01 0.61 0.479 0.26 -1.385 -1.39191347666492 -1.36356370553347 -1.2163 -0.7087 3214812 Ald1-H_000904 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P20 compound treatment -1.227 -1.24 -1.06 -0.1 -0.231 -0.13 -1.632 -1.63891347666492 -1.60553293775454 -1.6122 -0.8363 3214814 Ald1-H_000905 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P21 compound treatment -1.0 -1.01 -0.87 0.118 -0.0128 -0.01 -0.37 -0.376913476664919 -0.369236698633133 -0.7168 -0.762 3214816 Ald1-H_000906 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P22 compound treatment -0.625 -0.637 -0.54 -1.0 -1.13 -0.62 -1.0 -1.00691347666492 -0.986405185674724 -1.2447 -0.9661 3214818 Ald1-H_000907 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P23 compound treatment -0.138 -0.15 -0.13 -1.737 -1.87 -1.03 -0.742 -0.748913476664919 -0.733659995743406 -1.0935 -0.8591 3214820 Ald1-H_000908 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2133 P24 compound treatment -0.429 -0.441 -0.38 -0.54 -0.671 -0.37 -1.091 -1.09791347666492 -1.07555174491406 -1.0527 -0.8783 3214822 Ald1-H_000909 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A01 compound treatment -0.375 -0.387 -0.33 -0.385 -0.516 -0.29 1.19 1.18308652333508 1.06244142954933 0.2578 0.2245 3214824 Ald1-H_000910 NNC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A02 compound treatment 0.625 0.613 0.52 0.552 0.421 0.23 -0.2 -0.206913476664919 -0.202699170383815 0.32 0.5261 3214825 Ald1-H_000911 COC(=O)CCCCCCC(=O)NN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A03 compound treatment -1.0 -1.01 -0.87 -0.031 -0.162 -0.09 -0.318 -0.324913476664919 -0.318295807639224 -0.7349 -0.7935 3214826 Ald1-H_000912 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A04 compound treatment 0.152 0.14 0.12 0.214 0.0832 0.05 0.24 0.233086523335081 0.228339138026185 0.2276 0.8687 3214828 Ald1-H_000913 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A05 compound treatment -0.378 -0.39 -0.33 0.444 0.313 0.17 0.231 0.224086523335081 0.219522445354162 0.0342 0.0786 3214830 Ald1-H_000914 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A06 compound treatment -0.091 -0.103 -0.09 0.308 0.177 0.1 -0.238 -0.244913476664919 -0.239925206110133 -0.1328 -0.4852 3214832 Ald1-H_000915 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A07 compound treatment 0.233 0.221 0.19 0.043 -0.0878 -0.05 -1.12 -1.12691347666492 -1.10396108796836 -0.5562 -0.4961 3214834 Ald1-H_000916 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A08 compound treatment 0.833 0.821 0.7 0.029 -0.102 -0.06 -0.37 -0.376913476664919 -0.369236698633133 0.1597 0.2008 3214836 Ald1-H_000917 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A09 compound treatment 0.037 0.0251 0.02 -1.4 -1.53 -0.85 0.103 0.0960865233350812 0.0941294829076168 -0.4217 -0.4952 3214838 Ald1-H_000918 ONC(=O)CCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A10 compound treatment 0.483 0.471 0.4 -0.765 -0.896 -0.5 0.04 0.0330865233350813 0.0324126342034578 -0.0345 -0.054 3214840 Ald1-H_000919 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A11 compound treatment -0.081 -0.0929 -0.08 0.512 0.381 0.21 -0.733 -0.739913476664919 -0.724843303071383 -0.3427 -0.4515 3214842 Ald1-H_000920 ONC(=O)CCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A12 compound treatment 0.35 0.338 0.29 0.821 0.69 0.38 0.342 0.335086523335081 0.328261654975776 0.5767 0.9936 3214844 Ald1-H_000921 COC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A13 mock treatment -0.227 -0.239 -0.2 -0.129 -0.26 -0.14 0.16 0.153086523335081 0.149968536497094 -0.1142 -0.3922 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A14 mock treatment 0.222 0.21 0.18 0.286 0.155 0.09 0.364 0.357086523335081 0.349813570396276 0.3552 0.8825 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A15 compound treatment 0.724 0.712 0.61 0.467 0.336 0.19 1.36 1.35308652333508 1.13129772375204 1.112 0.8566 3214846 Ald1-H_000922 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A16 compound treatment 0.281 0.269 0.23 -0.1 -0.231 -0.13 -0.12 -0.126913476664919 -0.124328568854724 -0.0126 -0.0432 3214848 Ald1-H_000923 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A17 compound treatment -0.276 -0.288 -0.25 0.472 0.341 0.19 0.36 0.353086523335081 0.345895040319821 0.1664 0.3583 3214850 Ald1-H_000924 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A18 compound treatment 0.167 0.155 0.13 0.533 0.402 0.22 0.5 0.493086523335081 0.48304359299573 0.4838 0.8828 3214852 Ald1-H_000925 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A19 compound treatment -0.433 -0.445 -0.38 -0.667 -0.798 -0.44 -1.696 -1.70291347666492 -1.66822941897781 -1.4373 -0.8135 3214854 Ald1-H_000926 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A20 compound treatment 0.176 0.164 0.14 0.485 0.354 0.2 0.654 0.647086523335081 0.63390700093923 0.56 0.8258 3214856 Ald1-H_000927 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A21 compound treatment 0.323 0.311 0.27 0.053 -0.0778 -0.04 -1.333 -1.33991347666492 -1.31262281453956 -0.6291 -0.4695 3214858 Ald1-H_000928 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A22 compound treatment 0.367 0.355 0.3 -0.059 -0.19 -0.1 0.25 0.243086523335081 0.238135463217321 0.2522 0.6308 3214860 Ald1-H_000929 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A23 compound treatment -0.667 -0.679 -0.58 0.342 0.211 0.12 -0.187 -0.193913476664919 -0.189963947635338 -0.3774 -0.607 3214862 Ald1-H_000930 ONC(=O)CCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 A24 compound treatment -0.212 -0.224 -0.19 0.088 -0.0428 -0.02 0.394 0.387086523335081 0.379202545969685 0.0948 0.2227 3214864 Ald1-H_000931 COC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B01 compound treatment 0.0 -0.0119 -0.01 -0.52 -0.651 -0.36 0.095 0.0880865233350813 0.0862924227547077 -0.1637 -0.4424 3214866 Ald1-H_000932 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B02 compound treatment -0.01 -0.0219 -0.02 0.167 0.0362 0.02 0.28 0.273086523335081 0.26752443879073 0.1552 0.5771 3214868 Ald1-H_000933 ONC(=O)CCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B03 compound treatment 0.484 0.472 0.4 -0.176 -0.307 -0.17 -0.269 -0.275913476664919 -0.270293814202656 -0.0209 -0.0405 3214870 Ald1-H_000934 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B04 compound treatment -0.528 -0.54 -0.46 -0.967 -1.1 -0.61 -0.613 -0.619913476664919 -0.607287400777746 -0.9674 -0.9926 3214872 Ald1-H_000935 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B05 compound treatment 0.207 0.195 0.17 0.063 -0.0678 -0.04 -0.304 -0.310913476664919 -0.304580952371633 -0.1012 -0.2896 3214874 Ald1-H_000936 COC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B06 compound treatment -1.963 -1.97 -1.69 -1.562 -1.69 -0.94 -0.96 -0.966913476664919 -0.947219884910178 -2.062 -0.9589 3214876 Ald1-H_000937 ONC(=O)CCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B07 compound treatment -0.417 -0.429 -0.37 -0.129 -0.26 -0.14 0.179 0.172086523335081 0.168581554360253 -0.1973 -0.4605 3214878 Ald1-H_000938 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B08 compound treatment -0.923 -0.935 -0.8 -0.935 -1.07 -0.59 -0.76 -0.766913476664919 -0.751293381087451 -1.2354 -0.9921 3214880 Ald1-H_000939 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B09 compound treatment 0.633 0.621 0.53 0.561 0.43 0.24 0.171 0.164086523335081 0.160744494207344 0.5367 0.889 3214882 Ald1-H_000940 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B10 compound treatment 0.323 0.311 0.27 -0.353 -0.484 -0.27 -0.52 -0.526913476664919 -0.516181576500178 -0.2988 -0.4674 3214884 Ald1-H_000941 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B11 compound treatment -1.588 -1.6 -1.37 -0.25 -0.381 -0.21 0.0 -0.00691347666491874 -0.00677266656108768 -0.9152 -0.6612 3214886 Ald1-H_000942 COC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B12 compound treatment -1.404 -1.42 -1.21 0.472 0.341 0.19 -1.259 -1.26591347666492 -1.24013000812516 -1.3061 -0.7492 3214888 Ald1-H_000943 ONC(=O)CCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B13 mock treatment 1.033 1.02 0.86 -0.355 -0.486 -0.27 0.333 0.326086523335081 0.319444962303753 0.5257 0.5502 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B14 mock treatment 0.472 0.46 0.39 0.333 0.202 0.11 -0.217 -0.223913476664919 -0.219352923208747 0.165 0.3556 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B15 compound treatment 0.459 0.447 0.38 0.12 -0.0108 -0.01 -0.077 -0.0839134766649187 -0.0822043705328377 0.1698 0.4342 3214890 Ald1-H_000944 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B16 compound treatment -0.103 -0.115 -0.1 -0.545 -0.676 -0.37 -0.375 -0.381913476664919 -0.374134861228701 -0.4883 -0.9082 3214892 Ald1-H_000945 ONC(=O)CCCCC(=O)N/N=C/c1ccc(I)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B17 compound treatment -0.187 -0.199 -0.17 0.324 0.193 0.11 0.31 0.303086523335081 0.296913414364139 0.1349 0.3763 3214894 Ald1-H_000946 COC(=O)CCCCCCC(=O)N/N=C/C(=C\C)/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B18 compound treatment -1.759 -1.77 -1.51 -0.694 -0.825 -0.46 0.286 0.279086523335081 0.273402233905412 -0.9796 -0.6104 3214896 Ald1-H_000947 C/C=C(/C)\C=N\NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B19 compound treatment -0.359 -0.371 -0.32 -0.276 -0.407 -0.22 -0.577 -0.583913476664919 -0.572020630089656 -0.6431 -0.9299 3214898 Ald1-H_000948 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B20 compound treatment -1.36 -1.37 -1.17 0.364 0.233 0.13 -1.708 -1.71491347666492 -1.67998500920718 -1.5728 -0.7661 3214900 Ald1-H_000949 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B21 compound treatment -0.821 -0.833 -0.71 -0.513 -0.644 -0.36 -0.382 -0.388913476664919 -0.380992288862497 -0.8366 -0.9479 3214902 Ald1-H_000950 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B22 compound treatment 0.219 0.207 0.18 0.121 -0.00981 -0.01 -0.174 -0.180913476664919 -0.17722872488686 -0.0032 -0.0128 3214904 Ald1-H_000951 Cc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B23 compound treatment 0.226 0.214 0.18 -1.097 -1.23 -0.68 0.261 0.254086523335081 0.248911420927571 -0.1423 -0.1909 3214906 Ald1-H_000952 COC(=O)CCCCCCC(=O)N/N=C/c1nc[nH]c1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 B24 compound treatment -0.697 -0.709 -0.61 -1.867 -2.0 -1.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.9913 -0.787 3214908 Ald1-H_000953 Cc1[nH]cnc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C01 compound treatment -0.29 -0.302 -0.26 -0.559 -0.69 -0.38 -1.192 -1.19891347666492 -1.17449462934454 -1.0472 -0.8301 3214910 Ald1-H_000954 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C02 compound treatment -1.172 -1.18 -1.01 0.419 0.288 0.16 -0.655 -0.661913476664919 -0.648431966580519 -0.8669 -0.7148 3214912 Ald1-H_000955 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C03 compound treatment 0.571 0.559 0.48 0.214 0.0832 0.05 -0.192 -0.198913476664919 -0.194862110230906 0.1901 0.3667 3214914 Ald1-H_000956 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C04 compound treatment -0.312 -0.324 -0.28 0.471 0.34 0.19 0.346 0.339086523335081 0.33218018505223 0.1404 0.2978 3214916 Ald1-H_000957 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C05 compound treatment 0.115 0.103 0.09 0.37 0.239 0.13 0.24 0.233086523335081 0.228339138026185 0.2591 0.9313 3214918 Ald1-H_000958 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C06 compound treatment 0.107 0.0951 0.08 0.143 0.0122 0.01 -0.5 -0.506913476664919 -0.496588926117906 -0.2359 -0.4687 3214920 Ald1-H_000959 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C07 compound treatment 0.385 0.373 0.32 0.0 -0.131 -0.07 0.538 0.531086523335081 0.520269628722049 0.4428 0.7206 3214922 Ald1-H_000960 COc1cc(Br)cc(/C=N/NC(=O)CCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C08 compound treatment 0.0 -0.0119 -0.01 -0.31 -0.441 -0.24 -0.333 -0.339913476664919 -0.332990295425929 -0.3388 -0.8208 3214924 Ald1-H_000961 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(OC)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C09 compound treatment -0.607 -0.619 -0.53 -0.091 -0.222 -0.12 0.005 -0.00191347666491874 -0.0018745039655195 -0.3774 -0.6947 3214926 Ald1-H_000962 COc1ccc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C10 compound treatment 0.276 0.264 0.23 0.75 0.619 0.34 0.038 0.0310865233350813 0.0304533691652305 0.3455 0.8405 3214928 Ald1-H_000963 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C11 mock treatment -0.222 -0.234 -0.2 0.0 -0.131 -0.07 -0.414 -0.420913476664919 -0.412340529474133 -0.3953 -0.852 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C12 mock treatment 0.053 0.0411 0.04 -0.237 -0.368 -0.2 0.0 -0.00691347666491874 -0.00677266656108768 -0.101 -0.4892 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C13 compound treatment -1.36 -1.37 -1.17 0.536 0.405 0.22 0.038 0.0310865233350813 0.0304533691652305 -0.5304 -0.444 3214930 Ald1-H_000964 COc1ccc(Br)cc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C14 compound treatment -0.387 -0.399 -0.34 -0.233 -0.364 -0.2 -1.062 -1.06891347666492 -1.04714240185977 -0.9176 -0.8196 3214932 Ald1-H_000965 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C15 mock treatment -0.483 -0.495 -0.42 0.1 -0.0308 -0.02 0.04 0.0330865233350813 0.0324126342034578 -0.2354 -0.5543 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C16 mock treatment 0.412 0.4 0.34 -0.056 -0.187 -0.1 0.206 0.199086523335081 0.195031632376321 0.2505 0.6154 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C17 compound treatment 0.593 0.581 0.5 -0.771 -0.902 -0.5 0.581 0.574086523335081 0.562393827043935 0.3239 0.3595 3214934 Ald1-H_000966 ONC(=O)CCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C18 compound treatment 0.357 0.345 0.3 0.188 0.0572 0.03 0.207 0.200086523335081 0.196011264895435 0.3018 0.8485 3214936 Ald1-H_000967 COC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C19 compound treatment -0.25 -0.262 -0.22 -0.706 -0.837 -0.46 0.074 0.0670865233350813 0.0657201398533214 -0.3583 -0.6918 3214938 Ald1-H_000968 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C20 compound treatment -0.333 -0.345 -0.29 -0.714 -0.845 -0.47 -0.5 -0.506913476664919 -0.496588926117906 -0.7265 -0.9783 3214940 Ald1-H_000969 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C21 compound treatment -0.148 -0.16 -0.14 0.406 0.275 0.15 0.517 0.510086523335081 0.499697345820662 0.2974 0.5508 3214942 Ald1-H_000970 ONC(=O)CCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C22 compound treatment 0.0 -0.0119 -0.01 0.6 0.469 0.26 0.167 0.160086523335081 0.15682596413089 0.2344 0.773 3214944 Ald1-H_000971 COC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C23 compound treatment -0.658 -0.67 -0.57 0.185 0.0542 0.03 -2.231 -2.23791347666492 -2.19233281670361 -1.5792 -0.6969 3214946 Ald1-H_000972 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 C24 compound treatment 0.333 0.321 0.27 0.244 0.113 0.06 -0.167 -0.173913476664919 -0.170371297253065 0.0963 0.2925 3214948 Ald1-H_000973 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D01 compound treatment -1.63 -1.64 -1.4 -0.065 -0.196 -0.11 -0.778 -0.784913476664919 -0.768926766431496 -1.317 -0.8209 3214950 Ald1-H_000974 COC(=O)CCCCCCC(=O)N/N=C/c1sccc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D02 compound treatment -0.038 -0.0499 -0.04 -0.321 -0.452 -0.25 0.423 0.416086523335081 0.40761188902398 0.0666 0.1387 3214952 Ald1-H_000975 Cc1ccsc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D03 compound treatment -0.273 -0.285 -0.24 -0.321 -0.452 -0.25 0.276 0.269086523335081 0.263605908714276 -0.1326 -0.3033 3214954 Ald1-H_000976 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D04 compound treatment -1.581 -1.59 -1.36 -0.056 -0.187 -0.1 -1.846 -1.85291347666492 -1.81517429684486 -1.894 -0.8337 3214956 Ald1-H_000977 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D05 compound treatment 0.273 0.261 0.22 0.692 0.561 0.31 0.194 0.187086523335081 0.183276042146958 0.4138 0.9763 3214958 Ald1-H_000978 COC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D06 compound treatment -1.429 -1.44 -1.23 -0.45 -0.581 -0.32 -0.459 -0.465913476664919 -0.456423992834247 -1.1602 -0.8578 3214960 Ald1-H_000979 ONC(=O)CCCCC(=O)N/N=C/c1cccc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D07 compound treatment -0.333 -0.345 -0.29 -0.094 -0.225 -0.12 -0.607 -0.613913476664919 -0.601409605663065 -0.5892 -0.8649 3214962 Ald1-H_000980 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D08 compound treatment -0.308 -0.32 -0.27 0.107 -0.0238 -0.01 0.174 0.167086523335081 0.163683391764685 -0.071 -0.2226 3214964 Ald1-H_000981 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D09 compound treatment -0.074 -0.0859 -0.07 -0.687 -0.818 -0.45 -0.44 -0.446913476664919 -0.437810974971088 -0.5561 -0.8778 3214966 Ald1-H_000982 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D10 compound treatment -0.452 -0.464 -0.4 0.0 -0.131 -0.07 0.333 0.326086523335081 0.319444962303753 -0.0863 -0.1678 3214968 Ald1-H_000983 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D11 mock treatment -0.407 -0.419 -0.36 0.059 -0.0718 -0.04 -0.094 -0.100913476664919 -0.0988581233577695 -0.2868 -0.7675 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D12 mock treatment -0.211 -0.223 -0.19 0.167 0.0362 0.02 0.319 0.312086523335081 0.305730107036162 0.078 0.2163 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D13 compound treatment -0.7 -0.712 -0.61 -0.595 -0.726 -0.4 0.207 0.200086523335081 0.196011264895435 -0.4699 -0.6224 3214970 Ald1-H_000984 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D14 compound treatment -0.222 -0.234 -0.2 0.107 -0.0238 -0.01 0.36 0.353086523335081 0.345895040319821 0.0766 0.1917 3214972 Ald1-H_000985 ONC(=O)CCCCC(=O)N/N=C/c1ccc(s1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D15 mock treatment 0.032 0.0201 0.02 -0.452 -0.583 -0.32 0.138 0.131086523335081 0.128416621076594 -0.1019 -0.2934 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D16 mock treatment -1.057 -1.07 -0.91 0.132 0.00119 0.0 0.269 0.262086523335081 0.25674848108048 -0.3791 -0.3993 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D17 compound treatment -0.194 -0.206 -0.18 0.054 -0.0768 -0.04 -1.8 -1.80691347666492 -1.77011120096563 -1.1481 -0.6452 3214974 Ald1-H_000986 COC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D18 compound treatment -1.033 -1.04 -0.89 -1.189 -1.32 -0.73 0.313 0.306086523335081 0.29985231192148 -0.7638 -0.6409 3214976 Ald1-H_000987 ONC(=O)CCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D19 compound treatment 0.438 0.426 0.36 0.595 0.464 0.26 0.633 0.626086523335081 0.613334718037844 0.7126 0.9399 3214978 Ald1-H_000988 COC(=O)CCCCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D20 compound treatment -1.4 -1.41 -1.21 -0.029 -0.16 -0.09 -1.28 -1.28691347666492 -1.26070229102654 -1.4759 -0.8444 3214980 Ald1-H_000989 ONC(=O)CCCCC(=O)N/N=C/CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D21 compound treatment -0.96 -0.972 -0.83 -0.933 -1.06 -0.59 -0.152 -0.158913476664919 -0.15567680946636 -0.9091 -0.8828 3214982 Ald1-H_000990 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H](CC1)C(=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D22 compound treatment -1.571 -1.58 -1.35 -0.029 -0.16 -0.09 -0.7 -0.706913476664919 -0.692515429940633 -1.2322 -0.8091 3214984 Ald1-H_000991 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D23 compound treatment -0.103 -0.115 -0.1 -0.242 -0.373 -0.21 0.094 0.0870865233350813 0.0853127902355941 -0.1264 -0.5188 3214986 Ald1-H_000992 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 D24 compound treatment -0.062 -0.0739 -0.06 0.818 0.687 0.38 0.028 0.0210865233350813 0.0206570439740941 0.1947 0.5051 3214988 Ald1-H_000993 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E01 mock treatment -0.115 -0.127 -0.11 0.037 -0.0938 -0.05 -0.053 -0.0599134766649187 -0.0586931900741104 -0.1265 -0.9451 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E02 mock treatment 0.179 0.167 0.14 -0.241 -0.372 -0.21 -0.476 -0.482913476664919 -0.473077745659178 -0.3093 -0.5778 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E03 compound treatment -0.407 -0.419 -0.36 0.133 0.00219 0.0 0.273 0.266086523335081 0.260667011156935 -0.0556 -0.1255 3214990 Ald1-H_000994 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E04 compound treatment -0.129 -0.141 -0.12 -0.103 -0.234 -0.13 0.0 -0.00691347666491874 -0.00677266656108768 -0.1481 -0.8375 3214992 Ald1-H_000995 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E05 compound treatment 0.433 0.421 0.36 0.433 0.302 0.17 -0.087 -0.0939134766649187 -0.092000695723974 0.2512 0.6165 3214994 Ald1-H_000996 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(Br)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E06 compound treatment 0.087 0.0751 0.06 0.379 0.248 0.14 -0.458 -0.464913476664919 -0.455444360315133 -0.1467 -0.3056 3214996 Ald1-H_000997 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E07 compound treatment -0.065 -0.0769 -0.07 -0.152 -0.283 -0.16 -0.913 -0.919913476664919 -0.901177156511837 -0.6485 -0.7072 3214998 Ald1-H_000998 ONC(=O)CCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E08 compound treatment 0.036 0.0241 0.02 0.324 0.193 0.11 -0.583 -0.589913476664919 -0.577898425204337 -0.2601 -0.4423 3215000 Ald1-H_000999 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E09 mock treatment 0.231 0.219 0.19 0.107 -0.0238 -0.01 -0.16 -0.166913476664919 -0.163513869619269 0.0062 0.0248 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E10 mock treatment 0.269 0.257 0.22 0.156 0.0252 0.01 0.12 0.113086523335081 0.110783235732549 0.1989 0.8067 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E11 compound treatment -1.529 -1.54 -1.32 0.026 -0.105 -0.06 -0.885 -0.891913476664919 -0.873747445976656 -1.2986 -0.8209 3215002 Ald1-H_001000 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E12 compound treatment 0.657 0.645 0.55 0.714 0.583 0.32 0.31 0.303086523335081 0.296913414364139 0.676 0.9595 3215004 Ald1-H_001001 COC(=O)CCCCCCC(=O)N/N=C/C1(CCCC1)NC(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E13 compound treatment -0.5 -0.512 -0.44 -0.407 -0.538 -0.3 0.263 0.256086523335081 0.250870685965799 -0.2795 -0.4773 3215006 Ald1-H_001002 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E14 compound treatment 0.207 0.195 0.17 0.321 0.19 0.11 -0.136 -0.142913476664919 -0.140002689160542 0.0762 0.315 3215008 Ald1-H_001003 COC(=O)CCCCCCC(=O)N/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E15 compound treatment -0.567 -0.579 -0.49 0.531 0.4 0.22 -0.136 -0.142913476664919 -0.140002689160542 -0.2389 -0.4267 3215010 Ald1-H_001004 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E16 compound treatment -0.581 -0.593 -0.51 -0.071 -0.202 -0.11 -0.5 -0.506913476664919 -0.496588926117906 -0.6438 -0.8962 3215012 Ald1-H_001005 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(NC(=O)OC(C)(C)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E17 mock treatment 0.16 0.148 0.13 0.375 0.244 0.13 0.227 0.220086523335081 0.215603915277708 0.2755 0.9696 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E18 mock treatment 0.0 -0.0119 -0.01 0.586 0.455 0.25 -0.429 -0.435913476664919 -0.427035017260838 -0.1072 -0.2162 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E19 compound treatment 0.387 0.375 0.32 -0.367 -0.498 -0.28 -0.12 -0.126913476664919 -0.124328568854724 -0.0454 -0.1031 3215014 Ald1-H_001006 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E20 compound treatment -0.138 -0.15 -0.13 0.265 0.134 0.07 0.423 0.416086523335081 0.40761188902398 0.2042 0.4708 3215016 Ald1-H_001007 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E21 compound treatment 0.969 0.957 0.82 0.531 0.4 0.22 -0.52 -0.526913476664919 -0.516181576500178 0.3022 0.3045 3215018 Ald1-H_001008 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E22 compound treatment 0.538 0.526 0.45 0.758 0.627 0.35 0.417 0.410086523335081 0.401734093909298 0.6918 0.9945 3215020 Ald1-H_001009 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E23 compound treatment -1.758 -1.77 -1.51 0.333 0.202 0.11 -0.96 -0.966913476664919 -0.947219884910178 -1.3561 -0.7581 3215022 Ald1-H_001010 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 E24 compound treatment 0.118 0.106 0.09 -0.763 -0.894 -0.49 0.037 0.0300865233350813 0.0294737366461168 -0.2158 -0.4289 3215024 Ald1-H_001011 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F01 mock treatment -0.25 -0.262 -0.22 0.111 -0.0198 -0.01 0.0 -0.00691347666491874 -0.00677266656108768 -0.1395 -0.622 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F02 mock treatment -0.769 -0.781 -0.67 -0.154 -0.285 -0.16 0.136 0.129086523335081 0.126457356038367 -0.4034 -0.5782 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F03 compound treatment 0.094 0.0821 0.07 -0.444 -0.575 -0.32 0.036 0.0290865233350813 0.0284941041270032 -0.1264 -0.3871 3215026 Ald1-H_001012 COC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F04 compound treatment -1.0 -1.01 -0.87 0.094 -0.0368 -0.02 -1.16 -1.16691347666492 -1.14314638873291 -1.1713 -0.8169 3215028 Ald1-H_001013 ONC(=O)CCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F05 compound treatment 0.0 -0.0119 -0.01 0.242 0.111 0.06 0.12 0.113086523335081 0.110783235732549 0.0936 0.7363 3215030 Ald1-H_001014 COC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F06 compound treatment -1.704 -1.72 -1.47 -1.323 -1.45 -0.8 -0.259 -0.265913476664919 -0.260497489011519 -1.4614 -0.8632 3215032 Ald1-H_001015 ONC(=O)CCCCC(=O)N/N=C/c1ccccn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F07 compound treatment -0.6 -0.612 -0.52 -0.657 -0.788 -0.44 -0.576 -0.582913476664919 -0.571040997570542 -0.8831 -0.994 3215034 Ald1-H_001016 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F08 compound treatment -1.036 -1.05 -0.9 0.105 -0.0258 -0.01 0.333 0.326086523335081 0.319444962303753 -0.3411 -0.3586 3215036 Ald1-H_001017 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F09 mock treatment 0.241 0.229 0.2 -0.553 -0.684 -0.38 0.414 0.407086523335081 0.398795196351958 0.1252 0.2146 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F10 mock treatment 0.452 0.44 0.38 0.281 0.15 0.08 0.185 0.178086523335081 0.174459349474935 0.3659 0.865 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F11 compound treatment 0.514 0.502 0.43 -0.686 -0.817 -0.45 0.375 0.368086523335081 0.360589528106526 0.1955 0.2715 3215038 Ald1-H_001018 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)c(C)ncc1CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F12 compound treatment -0.769 -0.781 -0.67 0.441 0.31 0.17 0.393 0.386086523335081 0.378222913450571 -0.0682 -0.0867 3215040 Ald1-H_001019 Cc1ncc(CO)c(/C=N/NC(=O)CCCCC(=O)NO)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F13 compound treatment -1.138 -1.15 -0.98 -1.206 -1.34 -0.74 -0.714 -0.720913476664919 -0.706230285208224 -1.4019 -0.9885 3215042 Ald1-H_001020 COC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F14 compound treatment -1.067 -1.08 -0.92 -0.286 -0.417 -0.23 -0.885 -0.891913476664919 -0.873747445976656 -1.1701 -0.9061 3215044 Ald1-H_001021 ONC(=O)CCCCC(=O)N/N=C/c1ccc[nH]1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F15 compound treatment -0.742 -0.754 -0.64 0.361 0.23 0.13 -0.194 -0.200913476664919 -0.196821375269133 -0.4124 -0.6012 3215046 Ald1-H_001022 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F16 compound treatment -1.636 -1.65 -1.41 -0.1 -0.231 -0.13 -1.36 -1.36691347666492 -1.33907289255563 -1.6603 -0.8523 3215048 Ald1-H_001023 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F17 mock treatment 0.323 0.311 0.27 -1.344 -1.47 -0.82 -0.045 -0.0519134766649187 -0.0508561299212013 -0.3463 -0.4032 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F18 mock treatment 0.069 0.0571 0.05 0.156 0.0252 0.01 0.63 0.623086523335081 0.610395820480503 0.3887 0.6345 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F19 compound treatment 0.074 0.0621 0.05 0.0 -0.131 -0.07 -0.714 -0.720913476664919 -0.706230285208224 -0.4188 -0.5883 3215050 Ald1-H_001024 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F20 compound treatment -1.138 -1.15 -0.98 -0.25 -0.381 -0.21 -1.4 -1.40691347666492 -1.37825819332018 -1.4849 -0.8704 3215052 Ald1-H_001025 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F21 compound treatment 0.533 0.521 0.45 0.0 -0.131 -0.07 0.875 0.868086523335081 0.850405787663344 0.7065 0.7338 3215054 Ald1-H_001026 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F22 compound treatment -0.029 -0.0409 -0.03 0.0 -0.131 -0.07 0.167 0.160086523335081 0.15682596413089 0.0286 0.1625 3215056 Ald1-H_001027 CCCCCCC/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F23 compound treatment 0.436 0.424 0.36 0.314 0.183 0.1 -0.083 -0.0899134766649188 -0.0880821656475195 0.217 0.5611 3215058 Ald1-H_001028 COC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 F24 compound treatment -0.122 -0.134 -0.11 0.477 0.346 0.19 0.313 0.306086523335081 0.29985231192148 0.2175 0.5821 3215060 Ald1-H_001029 ONC(=O)CCCCC(=O)N/N=C/c1nccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G01 compound treatment -0.885 -0.897 -0.77 -0.562 -0.693 -0.38 -0.214 -0.220913476664919 -0.216414025651406 -0.7888 -0.8922 3215062 Ald1-H_001030 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G02 compound treatment -0.387 -0.399 -0.34 0.269 0.138 0.08 0.27 0.263086523335081 0.257728113599594 -0.004 -0.0093 3215064 Ald1-H_001031 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G03 mock treatment -0.806 -0.818 -0.7 0.441 0.31 0.17 0.185 0.178086523335081 0.174459349474935 -0.2041 -0.2754 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G04 mock treatment -0.029 -0.0409 -0.03 -0.636 -0.767 -0.42 0.0 -0.00691347666491874 -0.00677266656108768 -0.2687 -0.632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G05 compound treatment 0.385 0.373 0.32 -0.389 -0.52 -0.29 0.032 0.0250865233350813 0.0245755740505487 0.0325 0.0757 3215066 Ald1-H_001032 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G06 compound treatment 0.172 0.16 0.14 -0.816 -0.947 -0.52 -0.069 -0.0759134766649187 -0.0743673103799286 -0.266 -0.4872 3215068 Ald1-H_001033 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G07 compound treatment 0.038 0.0261 0.02 -1.097 -1.23 -0.68 0.259 0.252086523335081 0.246952155889344 -0.2363 -0.3271 3215070 Ald1-H_001034 ONC(=O)CCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G08 compound treatment 0.0 -0.0119 -0.01 0.517 0.386 0.21 0.217 0.210086523335081 0.205807590086571 0.2362 0.7961 3215072 Ald1-H_001035 COC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G09 compound treatment -0.935 -0.947 -0.81 -0.8 -0.931 -0.51 -0.909 -0.915913476664919 -0.897258626435383 -1.2825 -0.9764 3215074 Ald1-H_001036 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G10 compound treatment 0.65 0.638 0.55 0.043 -0.0878 -0.05 0.579 0.572086523335081 0.560434562005708 0.6106 0.7791 3215076 Ald1-H_001037 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](C)CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G11 compound treatment -0.828 -0.84 -0.72 -0.884 -1.01 -0.56 -1.208 -1.21491347666492 -1.19016874965036 -1.4256 -0.9511 3215078 Ald1-H_001038 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G12 compound treatment 0.708 0.696 0.6 -0.24 -0.371 -0.2 0.538 0.531086523335081 0.520269628722049 0.5257 0.6437 3215079 Ald1-H_001039 COC(=O)CCCCCCC(=O)N/N=C/C[C@@H](C)CCC=C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G13 compound treatment -0.259 -0.271 -0.23 0.231 0.1 0.06 -0.37 -0.376913476664919 -0.369236698633133 -0.3149 -0.7168 3215080 Ald1-H_001040 ONC(=O)CCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G14 compound treatment -0.697 -0.709 -0.61 -0.353 -0.484 -0.27 -0.083 -0.0899134766649188 -0.0880821656475195 -0.5552 -0.8307 3215082 Ald1-H_001041 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C#N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G15 compound treatment -1.194 -1.21 -1.03 -0.297 -0.428 -0.24 -1.417 -1.42391347666492 -1.39491194614511 -1.5372 -0.878 3215084 Ald1-H_001042 ONC(=O)CCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G16 compound treatment 0.625 0.613 0.52 0.763 0.632 0.35 0.448 0.441086523335081 0.432102702001821 0.7539 0.9868 3215086 Ald1-H_001043 COC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G17 compound treatment 0.0 -0.0119 -0.01 0.459 0.328 0.18 0.321 0.314086523335081 0.307689372074389 0.2765 0.7738 3215088 Ald1-H_001044 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G18 compound treatment -0.038 -0.0499 -0.04 0.342 0.211 0.12 -0.08 -0.0869134766649187 -0.0851432680901786 -0.0064 -0.0425 3215090 Ald1-H_001045 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G19 mock treatment -0.226 -0.238 -0.2 -0.242 -0.373 -0.21 -0.593 -0.599913476664919 -0.587694750395474 -0.5757 -0.8787 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G20 mock treatment 0.077 0.0651 0.06 0.185 0.0542 0.03 0.542 0.535086523335081 0.524188158798503 0.3521 0.6668 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G21 compound treatment -0.96 -0.972 -0.83 -0.333 -0.464 -0.26 0.273 0.266086523335081 0.260667011156935 -0.4773 -0.5257 3215092 Ald1-H_001046 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G22 compound treatment 0.269 0.257 0.22 -0.121 -0.252 -0.14 0.071 0.0640865233350812 0.0627812422959805 0.0828 0.3095 3215094 Ald1-H_001047 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G23 compound treatment -0.867 -0.879 -0.75 -0.267 -0.398 -0.22 -0.529 -0.535913476664919 -0.524998269172201 -0.8639 -0.9164 3215096 Ald1-H_001048 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 G24 compound treatment 0.032 0.0201 0.02 -0.139 -0.27 -0.15 0.103 0.0960865233350812 0.0941294829076168 -0.0218 -0.1231 3215098 Ald1-H_001049 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H01 compound treatment -1.557 -1.57 -1.34 -0.025 -0.156 -0.09 0.552 0.545086523335081 0.533984483989639 -0.5159 -0.3567 3215100 Ald1-H_001050 COC(=O)CCCCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H02 compound treatment -0.429 -0.441 -0.38 0.258 0.127 0.07 -0.88 -0.886913476664919 -0.868849283381087 -0.6787 -0.7146 3215102 Ald1-H_001051 ONC(=O)CCCCC(=O)N/N=C/c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H03 mock treatment -0.281 -0.293 -0.25 -0.03 -0.161 -0.09 0.719 0.712086523335081 0.697583114681617 0.2069 0.2771 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H04 mock treatment -0.097 -0.109 -0.09 -0.353 -0.484 -0.27 0.433 0.426086523335081 0.417408214215117 0.0329 0.0652 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H05 compound treatment 0.355 0.343 0.29 0.61 0.479 0.26 0.25 0.243086523335081 0.238135463217321 0.4598 0.9964 3215104 Ald1-H_001052 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H06 compound treatment 0.233 0.221 0.19 0.111 -0.0198 -0.01 0.179 0.172086523335081 0.168581554360253 0.2002 0.7895 3215106 Ald1-H_001053 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H07 compound treatment 0.0 -0.0119 -0.01 -0.059 -0.19 -0.1 -0.08 -0.0869134766649187 -0.0851432680901786 -0.1156 -0.8531 3215108 Ald1-H_001054 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H08 compound treatment -0.545 -0.557 -0.48 0.037 -0.0938 -0.05 -0.524 -0.530913476664919 -0.520100106576633 -0.6051 -0.8558 3215110 Ald1-H_001055 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H09 compound treatment -1.115 -1.13 -0.96 -0.774 -0.905 -0.5 -1.172 -1.17891347666492 -1.15490197896227 -1.5118 -0.9538 3215112 Ald1-H_001056 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H10 compound treatment -1.138 -1.15 -0.98 -1.056 -1.19 -0.66 -1.31 -1.31691347666492 -1.29009126659995 -1.6912 -0.9666 3215114 Ald1-H_001057 ONC(=O)CCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H11 compound treatment 0.0 -0.0119 -0.01 0.387 0.256 0.14 0.361 0.354086523335081 0.346874672838935 0.2761 0.7368 3215116 Ald1-H_001058 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(OC)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H12 compound treatment 0.561 0.549 0.47 0.524 0.393 0.22 -0.857 -0.863913476664919 -0.846317735441474 -0.0921 -0.0928 3215118 Ald1-H_001059 COc1cc(OC)c(/C=N/NC(=O)CCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H13 compound treatment 0.222 0.21 0.18 0.265 0.134 0.07 0.2 0.193086523335081 0.18915383726164 0.2558 0.943 3215120 Ald1-H_001060 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H14 compound treatment -0.963 -0.975 -0.83 -0.206 -0.337 -0.19 -1.417 -1.42391347666492 -1.39491194614511 -1.3941 -0.8523 3215122 Ald1-H_001061 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H15 compound treatment 0.25 0.238 0.2 0.25 0.119 0.07 0.512 0.505086523335081 0.494799183225094 0.4413 0.8185 3215124 Ald1-H_001062 COC(=O)CCCCCCC(=O)N/N=C/C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H16 compound treatment -1.276 -1.29 -1.1 -0.294 -0.425 -0.23 -0.516 -0.522913476664919 -0.512263046423724 -1.0671 -0.8626 3215126 Ald1-H_001063 CC(C)(C)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H17 compound treatment -1.0 -1.01 -0.87 0.139 0.00819 0.0 0.303 0.296086523335081 0.290055986730344 -0.3295 -0.361 3215128 Ald1-H_001064 COC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H18 compound treatment -0.75 -0.762 -0.65 -0.725 -0.856 -0.47 -0.156 -0.162913476664919 -0.159595339542815 -0.7413 -0.9033 3215130 Ald1-H_001065 CC1=C(C/C=N/NC(=O)CCCCC(=O)NO)C(C)(C)CCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H19 mock treatment -0.308 -0.32 -0.27 0.133 0.00219 0.0 0.04 0.0330865233350813 0.0324126342034578 -0.1385 -0.5029 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H20 mock treatment -1.111 -1.12 -0.96 -0.179 -0.31 -0.17 -0.4 -0.406913476664919 -0.398625674206542 -0.8833 -0.8384 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H21 compound treatment -0.28 -0.292 -0.25 -0.05 -0.181 -0.1 -0.312 -0.318913476664919 -0.312418012524542 -0.3822 -0.9272 3215132 Ald1-H_001066 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H22 compound treatment 0.0 -0.0119 -0.01 0.257 0.126 0.07 -0.593 -0.599913476664919 -0.587694750395474 -0.3049 -0.5151 3215134 Ald1-H_001067 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H23 compound treatment 0.667 0.655 0.56 0.667 0.536 0.3 -0.436 -0.442913476664919 -0.433892444894633 0.244 0.3177 3215136 Ald1-H_001068 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCC(=O)N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 H24 compound treatment 0.053 0.0411 0.04 0.27 0.139 0.08 0.0 -0.00691347666491874 -0.00677266656108768 0.0608 0.7166 3215138 Ald1-H_001069 NC(=O)COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I01 compound treatment -0.87 -0.882 -0.75 -0.222 -0.353 -0.19 0.211 0.204086523335081 0.19992979497189 -0.4325 -0.5379 3215140 Ald1-H_001070 COc1cc(Cl)c(/C=N/NC(=O)CCCCC(=O)NO)c(Cl)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I02 compound treatment -0.214 -0.226 -0.19 -0.385 -0.516 -0.29 -0.238 -0.244913476664919 -0.239925206110133 -0.4146 -0.9879 3215142 Ald1-H_001071 COC(=O)CCCCCCC(=O)N/N=C/c1c(Cl)cc(OC)c(OC)c1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I03 compound treatment -0.893 -0.905 -0.77 -0.452 -0.583 -0.32 -0.5 -0.506913476664919 -0.496588926117906 -0.9194 -0.9438 3215144 Ald1-H_001072 ONC(=O)CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I04 compound treatment -0.742 -0.754 -0.64 0.179 0.0482 0.03 -0.476 -0.482913476664919 -0.473077745659178 -0.6299 -0.7874 3215146 Ald1-H_001073 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I05 mock treatment -0.208 -0.22 -0.19 0.258 0.127 0.07 0.24 0.233086523335081 0.228339138026185 0.0639 0.2101 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I06 mock treatment -0.167 -0.179 -0.15 0.207 0.0762 0.04 0.182 0.175086523335081 0.171520451917594 0.035 0.1499 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I07 compound treatment -0.057 -0.0689 -0.06 -1.353 -1.48 -0.82 -1.192 -1.19891347666492 -1.17449462934454 -1.1855 -0.8269 3215148 Ald1-H_001074 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I08 compound treatment 0.0 -0.0119 -0.01 0.433 0.302 0.17 0.68 0.673086523335081 0.659377446436185 0.4712 0.6927 3215150 Ald1-H_001075 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I09 compound treatment -1.0 -1.01 -0.87 -0.639 -0.77 -0.43 -0.677 -0.683913476664919 -0.669983882001019 -1.132 -0.9641 3215152 Ald1-H_001076 CCN(CC)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I10 compound treatment -0.654 -0.666 -0.57 -0.241 -0.372 -0.21 -0.636 -0.642913476664919 -0.62981894871736 -0.811 -0.9284 3215154 Ald1-H_001077 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I11 compound treatment -0.368 -0.38 -0.32 0.029 -0.102 -0.06 -0.731 -0.737913476664919 -0.722884038033155 -0.6374 -0.8022 3215156 Ald1-H_001078 ONC(=O)CCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I12 compound treatment 0.543 0.531 0.45 0.429 0.298 0.16 0.292 0.285086523335081 0.279280029020094 0.5186 0.9293 3215158 Ald1-H_001079 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I13 compound treatment 0.037 0.0251 0.02 0.0 -0.131 -0.07 -0.579 -0.585913476664919 -0.573979895127883 -0.3607 -0.6231 3215160 Ald1-H_001080 ONC(=O)CCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I14 compound treatment -0.88 -0.892 -0.76 -0.133 -0.264 -0.15 -0.545 -0.551913476664919 -0.540672389478019 -0.8366 -0.8843 3215162 Ald1-H_001081 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I15 compound treatment -0.154 -0.166 -0.14 -0.206 -0.337 -0.19 -0.476 -0.482913476664919 -0.473077745659178 -0.4625 -0.8763 3215164 Ald1-H_001082 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I16 compound treatment -1.062 -1.07 -0.92 0.444 0.313 0.17 -0.182 -0.188913476664919 -0.185065785039769 -0.5371 -0.5638 3215166 Ald1-H_001083 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I17 compound treatment -0.786 -0.798 -0.68 -0.935 -1.07 -0.59 -0.348 -0.354913476664919 -0.347684783212633 -0.9347 -0.9675 3215168 Ald1-H_001084 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I18 compound treatment -0.247 -0.259 -0.22 -0.242 -0.373 -0.21 -0.182 -0.188913476664919 -0.185065785039769 -0.3536 -0.9974 3215170 Ald1-H_001085 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I19 compound treatment -0.621 -0.633 -0.54 0.143 0.0122 0.01 0.16 0.153086523335081 0.149968536497094 -0.222 -0.3952 3215172 Ald1-H_001086 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I20 compound treatment 0.0 -0.0119 -0.01 0.069 -0.0618 -0.03 -0.16 -0.166913476664919 -0.163513869619269 -0.12 -0.717 3215174 Ald1-H_001087 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I21 mock treatment 0.133 0.121 0.1 0.424 0.293 0.16 -0.519 -0.525913476664919 -0.515201943981065 -0.1441 -0.262 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I22 mock treatment 0.115 0.103 0.09 0.714 0.583 0.32 -0.182 -0.188913476664919 -0.185065785039769 0.1301 0.3407 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I23 compound treatment 0.622 0.61 0.52 -0.282 -0.413 -0.23 0.0 -0.00691347666491874 -0.00677266656108768 0.1656 0.2908 3215176 Ald1-H_001088 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 I24 compound treatment 0.8 0.788 0.67 -0.812 -0.943 -0.52 -0.12 -0.126913476664919 -0.124328568854724 0.0165 0.0192 3215178 Ald1-H_001089 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J01 compound treatment -0.355 -0.367 -0.31 -0.062 -0.193 -0.11 0.222 0.215086523335081 0.21070575268214 -0.121 -0.3081 3215180 Ald1-H_001090 COC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J02 compound treatment -0.5 -0.512 -0.44 -0.306 -0.437 -0.24 -0.24 -0.246913476664919 -0.24188447114836 -0.5317 -0.9576 3215181 Ald1-H_001091 ONC(=O)CCCCC(=O)NN=C1CCCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J03 compound treatment 0.632 0.62 0.53 0.353 0.222 0.12 0.581 0.574086523335081 0.562393827043935 0.7017 0.8966 3215182 Ald1-H_001092 COC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J04 compound treatment -1.486 -1.5 -1.28 -1.132 -1.26 -0.7 -1.957 -1.96391347666492 -1.92391350646647 -2.2532 -0.9333 3215183 Ald1-H_001093 ONC(=O)CCCCC(=O)NN=C1CCCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J05 mock treatment -0.12 -0.132 -0.11 -1.156 -1.29 -0.71 0.407 0.400086523335081 0.391937768718162 -0.2494 -0.3042 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J06 mock treatment 0.125 0.113 0.1 0.343 0.212 0.12 -0.577 -0.583913476664919 -0.572020630089656 -0.2067 -0.3492 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J07 compound treatment 0.231 0.219 0.19 0.387 0.256 0.14 0.767 0.760086523335081 0.744605475599071 0.6198 0.7939 3215184 Ald1-H_001094 COC(=O)CCCCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J08 compound treatment -1.462 -1.47 -1.26 0.222 0.0912 0.05 -2.261 -2.26791347666492 -2.22172179227702 -1.9812 -0.7755 3215185 Ald1-H_001095 ONC(=O)CCCCC(=O)NN=C1CCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J09 compound treatment 0.241 0.229 0.2 0.333 0.202 0.11 0.967 0.960086523335081 0.940531979421798 0.7206 0.7451 3214825 Ald1-H_001096 COC(=O)CCCCCCC(=O)NN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J10 compound treatment -0.323 -0.335 -0.29 -0.073 -0.204 -0.11 0.207 0.200086523335081 0.196011264895435 -0.1172 -0.3212 3214824 Ald1-H_001097 NNC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J11 compound treatment 0.225 0.213 0.18 -0.079 -0.21 -0.12 -0.241 -0.247913476664919 -0.242864103667474 -0.1019 -0.3136 3215186 Ald1-H_001098 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J12 compound treatment -1.056 -1.07 -0.91 -0.686 -0.817 -0.45 0.29 0.283086523335081 0.277320763981867 -0.6277 -0.5946 3215188 Ald1-H_001099 COc1cc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J13 compound treatment 0.057 0.0451 0.04 0.031 -0.0998 -0.06 -0.222 -0.228913476664919 -0.224251085804315 -0.139 -0.5938 3215190 Ald1-H_001100 COC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J14 compound treatment -0.789 -0.801 -0.68 -1.118 -1.25 -0.69 -0.192 -0.198913476664919 -0.194862110230906 -0.9063 -0.914 3215192 Ald1-H_001101 ONC(=O)CCCCC(=O)N/N=C/CCC1CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J15 compound treatment -0.576 -0.588 -0.5 -0.026 -0.157 -0.09 -0.393 -0.399913476664919 -0.391768246572747 -0.5664 -0.8807 3215194 Ald1-H_001102 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J16 compound treatment -1.086 -1.1 -0.94 -0.839 -0.97 -0.54 -0.556 -0.562913476664919 -0.551448347188269 -1.1698 -0.964 3215196 Ald1-H_001103 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J17 compound treatment 0.28 0.268 0.23 0.25 0.119 0.07 0.0 -0.00691347666491874 -0.00677266656108768 0.1665 0.6976 3215198 Ald1-H_001104 COC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J18 compound treatment -0.269 -0.281 -0.24 0.182 0.0512 0.03 -0.68 -0.686913476664919 -0.67292277955836 -0.5108 -0.7144 3215200 Ald1-H_001105 ONC(=O)CCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J19 compound treatment 0.055 0.0431 0.04 1.0 0.869 0.48 0.259 0.252086523335081 0.246952155889344 0.4412 0.815 3214825 Ald1-H_001106 COC(=O)CCCCCCC(=O)NN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J20 compound treatment -1.083 -1.09 -0.94 0.323 0.192 0.11 -0.731 -0.737913476664919 -0.722884038033155 -0.8966 -0.755 3214824 Ald1-H_001107 NNC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J21 mock treatment -0.077 -0.0889 -0.08 0.038 -0.0928 -0.05 -0.607 -0.613913476664919 -0.601409605663065 -0.4207 -0.6916 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J22 mock treatment 0.185 0.173 0.15 0.371 0.24 0.13 0.037 0.0300865233350813 0.0294737366461168 0.1791 0.8911 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J23 compound treatment 0.524 0.512 0.44 0.511 0.38 0.21 0.862 0.855086523335081 0.837670564914867 0.8578 0.8858 3214825 Ald1-H_001108 COC(=O)CCCCCCC(=O)NN 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 J24 compound treatment -1.329 -1.34 -1.15 0.474 0.343 0.19 -0.262 -0.268913476664919 -0.26343638656886 -0.7046 -0.5913 3214824 Ald1-H_001109 NNC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K01 compound treatment -1.167 -1.18 -1.01 -1.259 -1.39 -0.77 0.233 0.226086523335081 0.22148171039239 -0.8976 -0.6977 3215202 Ald1-H_001110 COc1cccc(OC)c1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K02 compound treatment -0.212 -0.224 -0.19 0.781 0.65 0.36 0.382 0.375086523335081 0.367446955740321 0.3091 0.5636 3215204 Ald1-H_001111 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cccc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K03 compound treatment 0.2 0.188 0.16 0.0 -0.131 -0.07 0.0 -0.00691347666491874 -0.00677266656108768 0.0472 0.2676 3215206 Ald1-H_001112 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K04 compound treatment -0.714 -0.726 -0.62 0.059 -0.0718 -0.04 -0.077 -0.0839134766649187 -0.0822043705328377 -0.4287 -0.6834 3215208 Ald1-H_001113 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K05 compound treatment -0.233 -0.245 -0.21 0.806 0.675 0.37 -0.962 -0.968913476664919 -0.949179149948405 -0.4535 -0.4355 3215210 Ald1-H_001114 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K06 compound treatment 0.077 0.0651 0.06 -1.167 -1.3 -0.72 -1.48 -1.48691347666492 -1.45662879484927 -1.2229 -0.7528 3215212 Ald1-H_001115 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(O)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K07 mock treatment -0.074 -0.0859 -0.07 0.176 0.0452 0.02 0.25 0.243086523335081 0.238135463217321 0.1095 0.4373 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K08 mock treatment -0.333 -0.345 -0.29 0.273 0.142 0.08 -0.045 -0.0519134766649187 -0.0508561299212013 -0.1543 -0.4986 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K09 compound treatment -1.0 -1.01 -0.87 -0.81 -0.941 -0.52 -0.524 -0.530913476664919 -0.520100106576633 -1.1 -0.9687 3215214 Ald1-H_001116 CC1(C)COC(CCC/C=N/NC(=O)CCCCC(=O)NO)OC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K10 compound treatment -0.338 -0.35 -0.3 0.378 0.247 0.14 -0.485 -0.491913476664919 -0.481894438331201 -0.3721 -0.6377 3215216 Ald1-H_001117 COC(=O)CCCCCCC(=O)N/N=C/CCCC1OCC(C)(C)CO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K11 compound treatment -0.036 -0.0479 -0.04 -0.355 -0.486 -0.27 0.0 -0.00691347666491874 -0.00677266656108768 -0.1825 -0.672 3215218 Ald1-H_001118 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCC(=O)NO)o2)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K12 compound treatment -0.2 -0.212 -0.18 0.03 -0.101 -0.06 -0.241 -0.247913476664919 -0.242864103667474 -0.277 -0.8991 3215220 Ald1-H_001119 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Sc2nnc(C)n2C)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K13 compound treatment -1.192 -1.2 -1.03 -0.786 -0.917 -0.51 -0.958 -0.964913476664919 -0.945260619871951 -1.4326 -0.9637 3215222 Ald1-H_001120 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K14 compound treatment -0.267 -0.279 -0.24 -1.36 -1.49 -0.82 -0.08 -0.0869134766649187 -0.0851432680901786 -0.6625 -0.7686 3215224 Ald1-H_001121 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K15 mock treatment 0.514 0.502 0.43 0.0 -0.131 -0.07 -0.074 -0.0809134766649187 -0.0792654729754967 0.1604 0.3624 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K16 mock treatment 0.107 0.0951 0.08 0.121 -0.00981 -0.01 0.0 -0.00691347666491874 -0.00677266656108768 0.0399 0.488 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K17 compound treatment -0.517 -0.529 -0.45 -0.326 -0.457 -0.25 -1.556 -1.56291347666492 -1.53108086630191 -1.2908 -0.7986 3215226 Ald1-H_001122 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K18 compound treatment 0.552 0.54 0.46 0.429 0.298 0.16 0.385 0.378086523335081 0.370385853297662 0.5756 0.9367 3215228 Ald1-H_001123 COC(=O)CCCCCCC(=O)N/N=C/CNC(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K19 compound treatment 0.321 0.309 0.26 0.289 0.158 0.09 -0.1 -0.106913476664919 -0.104735918472451 0.1426 0.4794 3215230 Ald1-H_001124 ONC(=O)CCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K20 compound treatment -0.471 -0.483 -0.41 -0.464 -0.595 -0.33 -0.174 -0.180913476664919 -0.17722872488686 -0.5305 -0.9529 3215232 Ald1-H_001125 COC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K21 compound treatment -0.074 -0.0859 -0.07 0.419 0.288 0.16 0.091 0.0840865233350813 0.0823738926782532 0.0971 0.5012 3215234 Ald1-H_001126 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K22 compound treatment -0.013 -0.0249 -0.02 -0.842 -0.973 -0.54 0.258 0.251086523335081 0.24597252337023 -0.1807 -0.3054 3215236 Ald1-H_001127 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K23 mock treatment 0.0 -0.0119 -0.01 0.097 -0.0338 -0.02 -0.08 -0.0869134766649187 -0.0851432680901786 -0.0658 -0.7498 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 K24 mock treatment 0.323 0.311 0.27 0.556 0.425 0.23 0.067 0.0600865233350813 0.0588627122195259 0.3232 0.8984 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L01 compound treatment 0.556 0.544 0.47 0.256 0.125 0.07 0.179 0.172086523335081 0.168581554360253 0.4059 0.8123 3215238 Ald1-H_001128 COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L02 compound treatment -0.857 -0.869 -0.74 0.069 -0.0618 -0.03 -0.261 -0.267913476664919 -0.262456754049747 -0.6002 -0.761 3215240 Ald1-H_001129 OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L03 compound treatment -0.833 -0.845 -0.72 -0.515 -0.646 -0.36 -0.333 -0.339913476664919 -0.332990295425929 -0.8154 -0.9352 3215242 Ald1-H_001130 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](O)[C@H](O)[C@@H](C)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L04 compound treatment -0.828 -0.84 -0.72 -0.467 -0.598 -0.33 -0.517 -0.523913476664919 -0.513242678942837 -0.9017 -0.9567 3215244 Ald1-H_001131 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L05 compound treatment 0.125 0.113 0.1 0.512 0.381 0.21 0.639 0.632086523335081 0.619212513152526 0.535 0.8091 3215246 Ald1-H_001132 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L06 compound treatment -0.231 -0.243 -0.21 -0.355 -0.486 -0.27 -0.179 -0.185913476664919 -0.182126887482429 -0.3801 -0.9866 3215248 Ald1-H_001133 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L07 mock treatment -0.143 -0.155 -0.13 0.107 -0.0238 -0.01 1.407 1.40008652333508 1.14876054765128 0.5792 0.5008 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L08 mock treatment 0.357 0.345 0.3 0.0 -0.131 -0.07 0.2 0.193086523335081 0.18915383726164 0.2379 0.6646 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L09 compound treatment -0.138 -0.15 -0.13 0.838 0.707 0.39 0.71 0.703086523335081 0.688766422009594 0.5493 0.6847 3215250 Ald1-H_001134 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L10 compound treatment -0.16 -0.172 -0.15 -0.057 -0.188 -0.1 0.226 0.219086523335081 0.214624282758594 -0.0209 -0.0745 3215251 Ald1-H_001135 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L11 compound treatment 0.194 0.182 0.16 0.45 0.319 0.18 0.432 0.425086523335081 0.416428581696003 0.4322 0.9036 3215252 Ald1-H_001136 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L12 compound treatment 0.341 0.329 0.28 -1.778 -1.91 -1.05 -0.268 -0.274913476664919 -0.269314181683542 -0.602 -0.5354 3215253 Ald1-H_001137 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L13 compound treatment -0.129 -0.141 -0.12 0.395 0.264 0.15 0.188 0.181086523335081 0.177398247032276 0.1172 0.4517 3215254 Ald1-H_001138 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L14 compound treatment -0.444 -0.456 -0.39 -0.903 -1.03 -0.57 -0.481 -0.487913476664919 -0.477975908254747 -0.8309 -0.9883 3215256 Ald1-H_001139 C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L15 mock treatment 0.167 0.155 0.13 0.333 0.202 0.11 0.235 0.228086523335081 0.223440975430617 0.2701 0.9549 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L16 mock treatment -0.071 -0.0829 -0.07 0.188 0.0572 0.03 -0.393 -0.399913476664919 -0.391768246572747 -0.2489 -0.6231 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L17 compound treatment 0.207 0.195 0.17 0.146 0.0152 0.01 0.563 0.556086523335081 0.544760441699889 0.4157 0.7295 3215258 Ald1-H_001140 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L18 compound treatment 0.519 0.507 0.43 0.333 0.202 0.11 0.645 0.638086523335081 0.625090308267208 0.6758 0.8788 3215260 Ald1-H_001141 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L19 compound treatment 0.167 0.155 0.13 -0.019 -0.15 -0.08 0.483 0.476086523335081 0.466389840170798 0.2981 0.6059 3215262 Ald1-H_001142 COC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L20 compound treatment 0.038 0.0261 0.02 0.615 0.484 0.27 0.167 0.160086523335081 0.15682596413089 0.2579 0.8295 3215264 Ald1-H_001143 ONC(=O)CCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L21 compound treatment 0.077 0.0651 0.06 -0.359 -0.49 -0.27 0.091 0.0840865233350813 0.0823738926782532 -0.0766 -0.2655 3215266 Ald1-H_001144 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L22 compound treatment -0.231 -0.243 -0.21 0.083 -0.0478 -0.03 -0.033 -0.0399134766649187 -0.0391005396918377 -0.1577 -0.7406 3215268 Ald1-H_001145 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2n1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L23 mock treatment -0.694 -0.706 -0.6 -1.368 -1.5 -0.83 -0.444 -0.450913476664919 -0.441729505047542 -1.0817 -0.9693 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 L24 mock treatment -0.262 -0.274 -0.23 -0.027 -0.158 -0.09 -1.293 -1.29991347666492 -1.27343751377502 -0.9208 -0.7095 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M01 compound treatment 0.391 0.379 0.32 -0.833 -0.964 -0.53 -0.158 -0.164913476664919 -0.161554604581042 -0.2136 -0.3316 3215270 Ald1-H_001146 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M02 compound treatment 0.519 0.507 0.43 0.286 0.155 0.09 -0.571 -0.577913476664919 -0.566142834974974 -0.027 -0.0376 3215272 Ald1-H_001147 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M03 compound treatment 0.613 0.601 0.51 0.121 -0.00981 -0.01 0.52 0.513086523335081 0.502636243378003 0.5838 0.8121 3215274 Ald1-H_001148 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M04 compound treatment -0.029 -0.0409 -0.03 0.128 -0.00281 0.0 0.115 0.108086523335081 0.10588507313698 0.0401 0.3592 3215276 Ald1-H_001149 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M05 compound treatment 0.143 0.131 0.11 -0.258 -0.389 -0.21 -0.571 -0.577913476664919 -0.566142834974974 -0.3862 -0.6271 3215278 Ald1-H_001150 ONC(=O)CCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M06 compound treatment -0.615 -0.627 -0.54 -0.625 -0.756 -0.42 0.12 0.113086523335081 0.110783235732549 -0.4867 -0.7068 3215280 Ald1-H_001151 COC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M07 compound treatment -0.833 -0.845 -0.72 -0.135 -0.266 -0.15 -1.174 -1.18091347666492 -1.1568612440005 -1.1698 -0.8528 3215282 Ald1-H_001152 ONC(=O)CCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M08 compound treatment 0.185 0.173 0.15 -0.1 -0.231 -0.13 0.28 0.273086523335081 0.26752443879073 0.1663 0.5019 3215284 Ald1-H_001153 COC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M09 mock treatment 0.517 0.505 0.43 0.529 0.398 0.22 0.346 0.339086523335081 0.33218018505223 0.5682 0.9669 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M10 mock treatment 0.25 0.238 0.2 0.871 0.74 0.41 0.292 0.285086523335081 0.279280029020094 0.515 0.9616 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M11 compound treatment 0.537 0.525 0.45 1.239 1.11 0.55 0.241 0.234086523335081 0.229318770545299 0.709 0.9505 3215286 Ald1-H_001154 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M12 compound treatment 0.578 0.566 0.48 0.364 0.233 0.13 -0.385 -0.391913476664919 -0.383931186419838 0.1322 0.2095 3215288 Ald1-H_001155 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(NC(=O)OC(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M13 mock treatment 0.37 0.358 0.31 0.214 0.0832 0.05 0.091 0.0840865233350813 0.0823738926782532 0.2509 0.783 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M14 mock treatment 0.433 0.421 0.36 -1.8 -1.93 -1.07 0.1 0.0930865233350813 0.0911905853502759 -0.3555 -0.3146 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M15 compound treatment -0.167 -0.179 -0.15 -0.094 -0.225 -0.12 -0.292 -0.298913476664919 -0.292825362142269 -0.3291 -0.9324 3215290 Ald1-H_001156 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M16 compound treatment 0.314 0.302 0.26 -0.194 -0.325 -0.18 -0.48 -0.486913476664919 -0.476996275735633 -0.2299 -0.4023 3215292 Ald1-H_001157 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M17 compound treatment 0.344 0.332 0.28 -2.0 -2.13 -1.18 -0.87 -0.876913476664919 -0.859052958189951 -1.0119 -0.6814 3215294 Ald1-H_001158 ONC(=O)CCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M18 compound treatment -1.0 -1.01 -0.87 -0.222 -0.353 -0.19 -0.833 -0.839913476664919 -0.822806554982746 -1.0872 -0.8986 3215296 Ald1-H_001159 COC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M19 compound treatment -1.303 -1.31 -1.12 -1.5 -1.63 -0.9 -1.167 -1.17391347666492 -1.1500038163667 -1.8334 -0.9945 3215298 Ald1-H_001160 ONC(=O)CCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M20 compound treatment -0.259 -0.271 -0.23 -1.056 -1.19 -0.66 -0.667 -0.673913476664919 -0.660187556809883 -0.8936 -0.9318 3215300 Ald1-H_001161 COC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M21 compound treatment -0.194 -0.206 -0.18 -0.345 -0.476 -0.26 -0.704 -0.710913476664919 -0.696433960017087 -0.6555 -0.857 3215302 Ald1-H_001162 ONC(=O)CCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M22 compound treatment 0.194 0.182 0.16 0.265 0.134 0.07 0.167 0.160086523335081 0.15682596413089 0.2233 0.9577 3215304 Ald1-H_001163 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M23 compound treatment -0.293 -0.305 -0.26 0.286 0.155 0.09 0.115 0.108086523335081 0.10588507313698 -0.0399 -0.1355 3215306 Ald1-H_001164 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 M24 compound treatment 0.105 0.0931 0.08 -1.4 -1.53 -0.85 0.125 0.118086523335081 0.115681398328117 -0.3757 -0.4381 3215308 Ald1-H_001165 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N01 compound treatment 0.533 0.521 0.45 0.313 0.182 0.1 -0.696 -0.702913476664919 -0.688596899864178 -0.0822 -0.0994 3215310 Ald1-H_001166 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N02 compound treatment 0.462 0.45 0.38 -0.167 -0.298 -0.16 0.407 0.400086523335081 0.391937768718162 0.3535 0.6164 3215312 Ald1-H_001167 Cc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N03 compound treatment 0.188 0.176 0.15 0.324 0.193 0.11 0.48 0.473086523335081 0.463450942613458 0.4162 0.8342 3215314 Ald1-H_001168 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N04 compound treatment -1.433 -1.44 -1.24 -0.452 -0.583 -0.32 0.643 0.636086523335081 0.62313104322898 -0.5395 -0.3797 3215316 Ald1-H_001169 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N05 compound treatment 0.111 0.0991 0.08 -0.057 -0.188 -0.1 -0.375 -0.381913476664919 -0.374134861228701 -0.227 -0.5712 3215318 Ald1-H_001170 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N06 compound treatment -0.615 -0.627 -0.54 -0.189 -0.32 -0.18 -1.261 -1.26791347666492 -1.24208927316338 -1.1286 -0.8273 3215320 Ald1-H_001171 ONC(=O)CCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N07 compound treatment 0.25 0.238 0.2 0.216 0.0852 0.05 0.037 0.0300865233350813 0.0294737366461168 0.1618 0.7664 3215322 Ald1-H_001172 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N08 compound treatment 0.133 0.121 0.1 0.129 -0.00181 0.0 -0.292 -0.298913476664919 -0.292825362142269 -0.1098 -0.3536 3215323 Ald1-H_001173 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N09 mock treatment -0.208 -0.22 -0.19 0.462 0.331 0.18 0.2 0.193086523335081 0.18915383726164 0.1063 0.3287 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N10 mock treatment 0.034 0.0221 0.02 0.484 0.353 0.2 0.68 0.673086523335081 0.659377446436185 0.5043 0.7331 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N11 compound treatment -0.1 -0.112 -0.1 0.41 0.279 0.15 -0.423 -0.429913476664919 -0.421157222146156 -0.2093 -0.4564 3215324 Ald1-H_001174 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N12 compound treatment -0.095 -0.107 -0.09 -0.069 -0.2 -0.11 -1.038 -1.04491347666492 -1.02363122140104 -0.7075 -0.6845 3215326 Ald1-H_001175 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N13 mock treatment -0.143 -0.155 -0.13 0.344 0.213 0.12 -0.318 -0.324913476664919 -0.318295807639224 -0.1922 -0.5276 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N14 mock treatment 0.167 0.155 0.13 0.55 0.419 0.23 -0.375 -0.381913476664919 -0.374134861228701 -0.0057 -0.0123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N15 compound treatment -0.077 -0.0889 -0.08 0.276 0.145 0.08 0.577 0.570086523335081 0.55847529696748 0.3249 0.5707 3215328 Ald1-H_001176 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)OC)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N16 compound treatment -0.258 -0.27 -0.23 0.706 0.575 0.32 -0.269 -0.275913476664919 -0.270293814202656 -0.1058 -0.2218 3215330 Ald1-H_001177 CCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N17 compound treatment -0.8 -0.812 -0.69 -0.806 -0.937 -0.52 0.269 0.262086523335081 0.25674848108048 -0.5515 -0.6105 3215332 Ald1-H_001178 COC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N18 compound treatment -1.36 -1.37 -1.17 -0.6 -0.731 -0.4 -0.393 -0.399913476664919 -0.391768246572747 -1.1366 -0.8736 3215334 Ald1-H_001179 ONC(=O)CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N19 compound treatment -0.875 -0.887 -0.76 -0.457 -0.588 -0.32 -0.48 -0.486913476664919 -0.476996275735633 -0.9008 -0.9452 3215336 Ald1-H_001180 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N20 compound treatment -1.167 -1.18 -1.01 0.033 -0.0978 -0.05 -0.346 -0.352913476664919 -0.345725518174406 -0.8128 -0.7617 3215338 Ald1-H_001181 CN(C)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N21 compound treatment -0.478 -0.49 -0.42 0.087 -0.0438 -0.02 0.533 0.526086523335081 0.51537146612648 0.0417 0.0628 3215340 Ald1-H_001182 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N22 compound treatment -0.2 -0.212 -0.18 -0.237 -0.368 -0.2 0.138 0.131086523335081 0.128416621076594 -0.1478 -0.491 3215342 Ald1-H_001183 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCC(=O)NO)ccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N23 compound treatment -0.095 -0.107 -0.09 0.385 0.254 0.14 0.148 0.141086523335081 0.13821294626773 0.1081 0.4978 3215344 Ald1-H_001184 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 N24 compound treatment 1.073 1.06 0.88 2.6 2.47 0.78 0.029 0.0220865233350813 0.0216366764932078 0.9685 0.8256 3215346 Ald1-H_001185 ONC(=O)CCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O01 compound treatment -0.152 -0.164 -0.14 -0.08 -0.211 -0.12 0.16 0.153086523335081 0.149968536497094 -0.0616 -0.2609 3215348 Ald1-H_001186 OCCOc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O02 compound treatment -0.207 -0.219 -0.19 -0.536 -0.667 -0.37 0.261 0.254086523335081 0.248911420927571 -0.1771 -0.3671 3215350 Ald1-H_001187 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O03 compound treatment 0.033 0.0211 0.02 0.125 -0.00581 0.0 0.207 0.200086523335081 0.196011264895435 0.1217 0.6184 3215352 Ald1-H_001188 OCCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O04 compound treatment 0.321 0.309 0.26 0.583 0.452 0.25 -0.034 -0.0409134766649187 -0.0400801722109513 0.2737 0.748 3215354 Ald1-H_001189 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(OCCO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O05 compound treatment 0.107 0.0951 0.08 0.056 -0.0748 -0.04 -0.72 -0.726913476664919 -0.712108080322906 -0.388 -0.5405 3215356 Ald1-H_001190 OCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O06 compound treatment 0.414 0.402 0.34 0.231 0.1 0.06 0.077 0.0700865233350813 0.0686590374106623 0.2701 0.761 3215358 Ald1-H_001191 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O07 compound treatment 0.069 0.0571 0.05 0.233 0.102 0.06 0.148 0.141086523335081 0.13821294626773 0.1406 0.895 3215360 Ald1-H_001192 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O08 compound treatment 0.074 0.0621 0.05 -0.172 -0.303 -0.17 -0.077 -0.0839134766649187 -0.0822043705328377 -0.1134 -0.585 3215362 Ald1-H_001193 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O09 compound treatment 0.212 0.2 0.17 -1.0 -1.13 -0.62 0.043 0.0360865233350813 0.0353515317607987 -0.2416 -0.3723 3215364 Ald1-H_001194 COc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O10 compound treatment -0.815 -0.827 -0.71 0.0 -0.131 -0.07 0.636 0.629086523335081 0.616273615595185 -0.0941 -0.1001 3215366 Ald1-H_001195 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O11 mock treatment -0.067 -0.0789 -0.07 0.121 -0.00981 -0.01 -0.032 -0.0389134766649187 -0.038120907172724 -0.0641 -0.8251 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O12 mock treatment 0.1 0.0881 0.08 0.436 0.305 0.17 -0.121 -0.127913476664919 -0.125308201373838 0.0685 0.307 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O13 compound treatment -0.304 -0.316 -0.27 -1.296 -1.43 -0.79 0.08 0.0730865233350813 0.0715979349680032 -0.5698 -0.6812 3215368 Ald1-H_001196 COc1cc(/C=C/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O14 compound treatment -0.8 -0.812 -0.69 -0.323 -0.454 -0.25 -0.92 -0.926913476664919 -0.908034584145633 -1.0699 -0.9143 3215370 Ald1-H_001197 COC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccc(O)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O15 compound treatment -2.0 -2.01 -1.72 -0.079 -0.21 -0.12 -0.742 -0.748913476664919 -0.733659995743406 -1.4837 -0.7918 3215372 Ald1-H_001198 Cc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O16 compound treatment -0.724 -0.736 -0.63 -0.314 -0.445 -0.25 -0.6 -0.606913476664919 -0.594552178029269 -0.8485 -0.9428 3215374 Ald1-H_001199 COC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O17 compound treatment 0.212 0.2 0.17 0.026 -0.105 -0.06 -0.444 -0.450913476664919 -0.441729505047542 -0.1897 -0.3974 3215376 Ald1-H_001200 OCc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O18 compound treatment -0.343 -0.355 -0.3 -0.256 -0.387 -0.21 -0.889 -0.895913476664919 -0.87766597605311 -0.8053 -0.8451 3215378 Ald1-H_001201 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(CO)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O19 compound treatment 0.75 0.738 0.63 -1.13 -1.26 -0.7 -0.03 -0.0369134766649187 -0.0361616421344968 -0.0588 -0.0625 3215380 Ald1-H_001202 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O20 compound treatment -0.593 -0.605 -0.52 -1.036 -1.17 -0.64 -0.92 -0.926913476664919 -0.908034584145633 -1.1952 -0.9733 3215382 Ald1-H_001203 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O21 compound treatment -0.5 -0.512 -0.44 -0.29 -0.421 -0.23 0.167 0.160086523335081 0.15682596413089 -0.2964 -0.5702 3215384 Ald1-H_001204 ONC(=O)CCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O22 compound treatment -0.741 -0.753 -0.64 -0.353 -0.484 -0.27 0.24 0.233086523335081 0.228339138026185 -0.3942 -0.5374 3215386 Ald1-H_001205 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O23 compound treatment -1.821 -1.83 -1.57 -0.633 -0.764 -0.42 -0.571 -0.577913476664919 -0.566142834974974 -1.4754 -0.8583 3215388 Ald1-H_001206 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 O24 compound treatment 0.103 0.0911 0.08 -0.028 -0.159 -0.09 -0.062 -0.0689134766649187 -0.0675098827461331 -0.0447 -0.3298 3215390 Ald1-H_001207 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P01 compound treatment -1.806 -1.82 -1.55 0.233 0.102 0.06 -1.767 -1.77391347666492 -1.73778332783488 -1.8682 -0.801 3215392 Ald1-H_001208 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P02 compound treatment 0.036 0.0241 0.02 0.794 0.663 0.37 0.1 0.0930865233350813 0.0911905853502759 0.2762 0.7301 3215394 Ald1-H_001209 ONC(=O)CCCCC(=O)N/N=C/c1ccc(o1)S(=O)(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P03 compound treatment -0.533 -0.545 -0.47 -0.487 -0.618 -0.34 -1.5 -1.50691347666492 -1.47622144523154 -1.3184 -0.8317 3215396 Ald1-H_001210 COC(=O)CCCCCCC(=O)N/N=C/c1cn(C)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P04 compound treatment -1.286 -1.3 -1.11 -0.486 -0.617 -0.34 -0.871 -0.877913476664919 -0.860032590709065 -1.3341 -0.9234 3215398 Ald1-H_001211 Cn1cc(/C=N/NC(=O)CCCCC(=O)NO)c2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P05 compound treatment 0.269 0.257 0.22 0.282 0.151 0.08 0.067 0.0600865233350813 0.0588627122195259 0.2092 0.8627 3215400 Ald1-H_001212 COC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P06 compound treatment -1.433 -1.44 -1.24 -2.056 -2.19 -1.21 -0.323 -0.329913476664919 -0.323193970234792 -1.5976 -0.9087 3215402 Ald1-H_001213 ONC(=O)CCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P07 compound treatment -0.609 -0.621 -0.53 -0.465 -0.596 -0.33 -0.231 -0.237913476664919 -0.233067778476338 -0.6312 -0.9466 3215404 Ald1-H_001214 COC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P08 compound treatment -1.12 -1.13 -0.97 -0.3 -0.431 -0.24 -1.481 -1.48791347666492 -1.45760842736838 -1.5378 -0.8709 3215406 Ald1-H_001215 ONC(=O)CCCCC(=O)N/N=C/C1=CCCCC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P09 compound treatment -0.483 -0.495 -0.42 0.37 0.239 0.13 0.813 0.806086523335081 0.789668571478298 0.2879 0.3179 3215408 Ald1-H_001216 COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P10 compound treatment 0.161 0.149 0.13 0.053 -0.0778 -0.04 -0.355 -0.361913476664919 -0.354542210846428 -0.1559 -0.4111 3215409 Ald1-H_001217 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P11 mock treatment 0.293 0.281 0.24 -1.256 -1.39 -0.77 -0.029 -0.0359134766649187 -0.0351820096153831 -0.324 -0.403 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P12 mock treatment 0.569 0.557 0.48 -0.421 -0.552 -0.3 0.474 0.467086523335081 0.457573147498776 0.3632 0.4992 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P13 compound treatment 0.194 0.182 0.16 -0.257 -0.388 -0.21 0.5 0.493086523335081 0.48304359299573 0.2451 0.4448 3215410 Ald1-H_001218 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P14 compound treatment -0.308 -0.32 -0.27 -0.029 -0.16 -0.09 -0.094 -0.100913476664919 -0.0988581233577695 -0.266 -0.8751 3215412 Ald1-H_001219 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P15 compound treatment -0.091 -0.103 -0.09 0.121 -0.00981 -0.01 -0.073 -0.0799134766649187 -0.0782858404563831 -0.0991 -0.8408 3215414 Ald1-H_001220 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P16 compound treatment -0.2 -0.212 -0.18 -0.143 -0.274 -0.15 -0.355 -0.361913476664919 -0.354542210846428 -0.3967 -0.9313 3215416 Ald1-H_001221 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO)[C@H](O)[C@@H](O)[C@H]1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P17 compound treatment 0.077 0.0651 0.06 0.086 -0.0448 -0.02 0.094 0.0870865233350813 0.0853127902355941 0.0671 0.6401 3215418 Ald1-H_001222 COC(=O)CCCCCCC(=O)N/N=C(\C)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P18 compound treatment 0.036 0.0241 0.02 -0.667 -0.798 -0.44 0.387 0.380086523335081 0.372345118335889 -0.0277 -0.0479 3215420 Ald1-H_001223 C/C(=N\NC(=O)CCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P19 compound treatment -0.348 -0.36 -0.31 -0.41 -0.541 -0.3 -0.923 -0.929913476664919 -0.910973481702974 -0.8762 -0.8701 3215422 Ald1-H_001224 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCCN(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P20 compound treatment -1.52 -1.53 -1.31 -0.324 -0.455 -0.25 -1.538 -1.54491347666492 -1.51344748095786 -1.7752 -0.88 3215424 Ald1-H_001225 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P21 compound treatment 0.147 0.135 0.12 0.444 0.313 0.17 -0.067 -0.0739134766649187 -0.0724080453417013 0.1248 0.5665 3215426 Ald1-H_001226 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P22 compound treatment -0.848 -0.86 -0.74 -0.694 -0.825 -0.46 -0.226 -0.232913476664919 -0.228169615880769 -0.8194 -0.9159 3215428 Ald1-H_001227 CCOc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P23 compound treatment -0.5 -0.512 -0.44 -1.286 -1.42 -0.78 -0.842 -0.848913476664919 -0.831623247654769 -1.1849 -0.9687 3215430 Ald1-H_001228 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(C)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2134 P24 compound treatment -0.742 -0.754 -0.64 -0.78 -0.911 -0.5 -0.607 -0.613913476664919 -0.601409605663065 -1.01 -0.9949 3215432 Ald1-H_001229 CN(CCO)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A01 compound treatment -0.542 -0.554 -0.47 -0.074 -0.205 -0.11 0.4 0.393086523335081 0.385080341084367 -0.1165 -0.1876 3561840 PK04_181001 CC(C)(C)N(CC=C)C(=O)C1N(Cc2ccccc2)C(=O)C3C(C4OC13C=C4)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A02 compound treatment -0.267 -0.279 -0.24 -0.667 -0.798 -0.44 -0.5 -0.506913476664919 -0.496588926117906 -0.6789 -0.9622 3561841 PK04_181002 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A03 compound treatment -1.333 -1.34 -1.15 -0.629 -0.76 -0.42 -0.68 -0.686913476664919 -0.67292277955836 -1.2949 -0.9269 3561843 PK04_181003 OC1CCC(CC1)N2C(C(=O)N(CC=C)c3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A04 compound treatment -0.345 -0.357 -0.31 -0.594 -0.725 -0.4 -0.75 -0.756913476664919 -0.741497055896315 -0.8355 -0.9322 2065615 PK04_181004 COc1ccc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A05 compound treatment -0.138 -0.15 -0.13 -1.536 -1.67 -0.92 -0.833 -0.839913476664919 -0.822806554982746 -1.0809 -0.8704 3561844 PK04_181005 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A06 compound treatment -1.062 -1.07 -0.92 -0.265 -0.396 -0.22 -0.231 -0.237913476664919 -0.233067778476338 -0.791 -0.8135 3561845 PK04_181006 CCCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)c5ccccc5Cl)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A07 compound treatment -0.03 -0.0419 -0.04 0.412 0.281 0.16 0.167 0.160086523335081 0.15682596413089 0.1596 0.7135 3561847 PK04_181007 Cc1cccc2OC(CC(=O)c12)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A08 compound treatment -0.379 -0.391 -0.33 -0.941 -1.07 -0.59 -0.548 -0.554913476664919 -0.54361128703536 -0.8488 -0.9749 3561848 PK04_181008 CCCCCN1C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C1=O)c5ccccc5Cl)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A09 compound treatment -0.423 -0.435 -0.37 -0.205 -0.336 -0.19 -1.185 -1.19191347666492 -1.16763720171075 -0.996 -0.8036 3561850 PK04_181009 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A10 compound treatment -0.367 -0.379 -0.32 -0.081 -0.212 -0.12 0.333 0.326086523335081 0.319444962303753 -0.0702 -0.1494 3561851 PK04_181010 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A11 compound treatment -0.081 -0.0929 -0.08 -0.326 -0.457 -0.25 -0.5 -0.506913476664919 -0.496588926117906 -0.4783 -0.85 3561853 PK04_181011 Brc1ccc(CN(C(C(=O)NCc2ccccc2)c3ccco3)C(=O)Cc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A12 compound treatment -1.111 -1.12 -0.96 -0.029 -0.16 -0.09 0.091 0.0840865233350813 0.0823738926782532 -0.5578 -0.5764 3561854 PK04_181012 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A13 mock treatment 0.464 0.452 0.39 0.25 0.119 0.07 0.05 0.0430865233350813 0.0422089593945941 0.2856 0.7241 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A14 mock treatment 0.407 0.395 0.34 0.333 0.202 0.11 0.095 0.0880865233350813 0.0862924227547077 0.3094 0.8449 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A15 compound treatment -0.7 -0.712 -0.61 0.051 -0.0798 -0.04 -0.6 -0.606913476664919 -0.594552178029269 -0.7202 -0.8452 3561850 PK04_181013 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A16 compound treatment -0.655 -0.667 -0.57 -0.733 -0.864 -0.48 -0.36 -0.366913476664919 -0.359440373441997 -0.8124 -0.9835 3561856 PK04_181014 C[C@H](C(OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H](CN(CC=C)Cc4ccccc4)N(C(=O)[C@@H]13)C(C)(C)C)c5ccccc5)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A17 compound treatment 0.4 0.388 0.33 -0.9 -1.03 -0.57 0.0 -0.00691347666491874 -0.00677266656108768 -0.1412 -0.2141 3561858 PK04_181015 COc1ccc(CNC(=O)OCC2c3ccccc3-c4ccccc24)cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A18 compound treatment 0.6 0.588 0.5 4.636 4.51 0.93 1.708 1.70108652333508 1.24742121287606 1.5469 0.9463 3561856 PK04_181016 C[C@H](C(OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@H](CN(CC=C)Cc4ccccc4)N(C(=O)[C@@H]13)C(C)(C)C)c5ccccc5)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A19 compound treatment -0.143 -0.155 -0.13 -1.219 -1.35 -0.75 -0.16 -0.166913476664919 -0.163513869619269 -0.6015 -0.7761 3561859 PK04_181017 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4cc(OC)cc(OC)c4)C(=O)C13)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A20 compound treatment -0.379 -0.391 -0.33 6.923 6.79 1.01 5.269 5.26208652333508 1.73854676837295 1.3959 0.6843 3561860 PK04_181018 COc1ccc(CN2[C@H](C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)[C@@H]([C@H]5C(=O)O)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A21 compound treatment -1.032 -1.04 -0.89 -0.217 -0.348 -0.19 -0.903 -0.909913476664919 -0.891380831320701 -1.141 -0.8941 3561861 PK04_181019 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4ccccc4)C(=O)C13)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A22 compound treatment 3.281 3.27 1.35 9.511 9.38 1.07 2.753 2.74608652333508 1.47660213804859 2.2519 0.9915 3561862 PK04_181020 COc1cc(CN2[C@H](C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)[C@@H]([C@H]5C(=O)O)C2=O)ccc1O[SiH](C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A23 compound treatment -0.629 -0.641 -0.55 -0.027 -0.158 -0.09 -0.652 -0.658913476664919 -0.645493069023178 -0.7394 -0.8687 3561864 PK04_181021 O=C(Cc1ccccc1)OC(C(=O)NCc2ccccc2)c3ccco3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 A24 compound treatment -1.432 -1.44 -1.23 -1.3 -1.43 -0.79 -0.042 -0.0489134766649187 -0.0479172323638604 -1.197 -0.816 3561865 PK04_181022 COc1cc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)ccc1O[SiH](C(C)C)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B01 compound treatment -0.619 -0.631 -0.54 -0.88 -1.01 -0.56 -1.19 -1.19691347666492 -1.17253536430631 -1.3109 -0.9321 3561867 PK04_181023 OC(CC=C)c1cccc(c1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B02 compound treatment 0.208 0.196 0.17 0.667 0.536 0.3 0.241 0.234086523335081 0.229318770545299 0.4003 0.9751 1008566 PK04_181024 Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B03 compound treatment -0.333 -0.345 -0.29 -0.429 -0.56 -0.31 -0.296 -0.302913476664919 -0.296743892218724 -0.5202 -0.9998 3561868 PK04_181025 CC(C)(C)OC(=O)OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B04 compound treatment -0.37 -0.382 -0.33 -0.276 -0.407 -0.22 -0.233 -0.239913476664919 -0.235027043514565 -0.454 -0.9851 3561869 PK04_181026 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)[Se]c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B05 compound treatment -0.276 -0.288 -0.25 -0.244 -0.375 -0.21 -0.138 -0.144913476664919 -0.141961954198769 -0.3437 -0.9773 3561870 PK04_181027 OC(CC1CO1)c2ccc(cc2)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B06 compound treatment -0.875 -0.887 -0.76 -0.444 -0.575 -0.32 -0.64 -0.646913476664919 -0.633737478793815 -0.9871 -0.9509 3561871 PK04_181028 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B07 compound treatment -1.393 -1.4 -1.2 -0.028 -0.159 -0.09 -0.5 -0.506913476664919 -0.496588926117906 -1.0309 -0.7913 3561872 PK04_181029 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccc(cc4)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B08 compound treatment -0.042 -0.0539 -0.05 -0.067 -0.198 -0.11 0.24 0.233086523335081 0.228339138026185 0.0421 0.1637 3561873 PK04_181030 CC(C)CC1CC(=O)C=C(Cl)N1C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B09 compound treatment 0.478 0.466 0.4 1.652 1.52 0.64 0.667 0.660086523335081 0.646642223687708 0.9741 0.9794 3561874 PK04_181031 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B10 compound treatment 0.034 0.0221 0.02 0.152 0.0212 0.01 0.125 0.118086523335081 0.115681398328117 0.0845 0.7171 3561875 PK04_181032 COC(=O)C1=C(Cl)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B11 compound treatment -0.106 -0.118 -0.1 0.135 0.00419 0.0 -0.038 -0.0449134766649187 -0.0439987022874059 -0.0823 -0.7478 3561876 PK04_181033 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B12 compound treatment 0.333 0.321 0.27 0.778 0.647 0.36 0.433 0.426086523335081 0.417408214215117 0.606 0.9863 3561877 PK04_181034 COC(=O)C1=C(OC)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B13 mock treatment -0.348 -0.36 -0.31 0.08 -0.0508 -0.03 0.0 -0.00691347666491874 -0.00677266656108768 -0.1978 -0.6399 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B14 mock treatment 0.04 0.0281 0.02 0.296 0.165 0.09 -0.083 -0.0899134766649188 -0.0880821656475195 0.0157 0.1219 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B15 compound treatment 0.1 0.0881 0.08 1.2 1.07 0.54 0.37 0.363086523335081 0.355691365510958 0.5602 0.8613 3561878 PK04_181035 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B16 compound treatment -1.071 -1.08 -0.93 -0.333 -0.464 -0.26 -0.333 -0.339913476664919 -0.332990295425929 -0.8748 -0.8603 3561879 PK04_181036 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B17 compound treatment 0.074 0.0621 0.05 0.243 0.112 0.06 0.207 0.200086523335081 0.196011264895435 0.1796 0.846 3561880 PK04_181037 OC(CC1CO1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B18 compound treatment -0.24 -0.252 -0.22 0.333 0.202 0.11 -0.36 -0.366913476664919 -0.359440373441997 -0.2674 -0.6165 3561881 PK04_181038 CC(C)(C)OC(=O)NCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B19 compound treatment -0.115 -0.127 -0.11 -0.05 -0.181 -0.1 -0.531 -0.537913476664919 -0.526957534210428 -0.4246 -0.7759 3561882 PK04_181039 CN(CC(O)CC(O)c1ccccc1)Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B20 compound treatment 0.24 0.228 0.2 0.059 -0.0718 -0.04 0.333 0.326086523335081 0.319444962303753 0.2741 0.7283 3561883 PK04_181040 COc1ccc(CN(C(=C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B21 compound treatment 0.844 0.832 0.71 -0.174 -0.305 -0.17 0.143 0.136086523335081 0.133314783672162 0.3905 0.5254 3561884 PK04_181041 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B22 compound treatment -0.111 -0.123 -0.11 -0.543 -0.674 -0.37 0.179 0.172086523335081 0.168581554360253 -0.1783 -0.4225 3561885 PK04_181042 COc1ccc(CNS(=O)(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B23 compound treatment -0.043 -0.0549 -0.05 0.311 0.18 0.1 0.12 0.113086523335081 0.110783235732549 0.0944 0.6042 3561886 PK04_181043 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccncc3)CC(O2)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 B24 compound treatment 0.825 0.813 0.7 0.808 0.677 0.37 0.625 0.618086523335081 0.605497657884935 0.9671 0.9719 3561887 PK04_181044 Brc1ccc(cc1)S(=O)(=O)N2C[C@H]2C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C01 compound treatment -0.071 -0.0829 -0.07 -1.828 -1.96 -1.08 0.04 0.0330865233350813 0.0324126342034578 -0.6472 -0.5963 3561889 PK04_181045 O=C(Cc1ccccc1)N2CC(=O)Oc3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C02 compound treatment 0.516 0.504 0.43 -0.387 -0.518 -0.29 0.1 0.0930865233350813 0.0911905853502759 0.1363 0.2595 3561890 PK04_181046 CCCCCNC(=O)[C@H]1N(C(=O)[C@@H]2[C@H](C3OC12C=C3)C(=O)OCC)c4ccccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C03 compound treatment -0.357 -0.369 -0.32 -0.333 -0.464 -0.26 -0.222 -0.228913476664919 -0.224251085804315 -0.4596 -0.99 3561892 PK04_181047 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C04 compound treatment -0.357 -0.369 -0.32 -0.244 -0.375 -0.21 -0.792 -0.798913476664919 -0.782641621699087 -0.7536 -0.8673 2065568 PK04_181048 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C05 compound treatment -0.333 -0.345 -0.29 0.132 0.00119 0.0 0.069 0.0620865233350813 0.0608219772577532 -0.1348 -0.4476 3561893 PK04_181049 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)OCC=C)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C06 compound treatment -0.172 -0.184 -0.16 -0.559 -0.69 -0.38 -1.217 -1.22391347666492 -1.19898544232238 -1.0031 -0.7911 2065566 PK04_181050 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C07 compound treatment -0.042 -0.0539 -0.05 0.0 -0.131 -0.07 -0.214 -0.220913476664919 -0.216414025651406 -0.1933 -0.8303 3561894 PK04_181051 CCOC(=O)C1C2OC3(C=C2)C(N(C4CCC(O)CC4)C(=O)C13)C(=O)N(CC=C)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C08 compound treatment -0.538 -0.55 -0.47 -0.676 -0.807 -0.45 -0.783 -0.789913476664919 -0.773824929027065 -0.9757 -0.9667 2065605 PK04_181052 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C09 compound treatment -1.577 -1.59 -1.36 -0.275 -0.406 -0.22 0.0 -0.00691347666491874 -0.00677266656108768 -0.9178 -0.6665 3561895 PK04_181053 O=C(Cc1ccccc1)OC(COCc2ccccc2)C(=O)NCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C10 compound treatment -1.111 -1.12 -0.96 -0.686 -0.817 -0.45 0.241 0.234086523335081 0.229318770545299 -0.6826 -0.6288 2065603 PK04_181054 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3cccs3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C11 mock treatment -0.267 -0.279 -0.24 -0.472 -0.603 -0.33 0.333 0.326086523335081 0.319444962303753 -0.1456 -0.2802 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C12 mock treatment -0.469 -0.481 -0.41 0.242 0.111 0.06 0.167 0.160086523335081 0.15682596413089 -0.1114 -0.2507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C13 compound treatment -0.208 -0.22 -0.19 -1.097 -1.23 -0.68 -0.5 -0.506913476664919 -0.496588926117906 -0.787 -0.9134 3561896 PK04_181055 CCOC(=O)C1C2OC3(C=C2)C(N(C4CCC(O)CC4)C(=O)C13)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C14 compound treatment -0.893 -0.905 -0.77 -1.258 -1.39 -0.77 -0.696 -0.702913476664919 -0.688596899864178 -1.2874 -0.9986 2065601 PK04_181056 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3cccs3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C15 mock treatment -0.074 -0.0859 -0.07 -0.128 -0.259 -0.14 -0.367 -0.373913476664919 -0.366297801075792 -0.3365 -0.8411 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C16 mock treatment 0.25 0.238 0.2 -0.033 -0.164 -0.09 0.136 0.129086523335081 0.126457356038367 0.1383 0.5398 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C17 compound treatment -0.281 -0.293 -0.25 0.135 0.00419 0.0 -0.214 -0.220913476664919 -0.216414025651406 -0.2682 -0.8103 3561897 PK04_181057 OC1CCC(CC1)N2C(C(=O)NCc3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C18 compound treatment -0.25 -0.262 -0.22 0.0 -0.131 -0.07 -0.519 -0.525913476664919 -0.515201943981065 -0.4685 -0.8271 3057099 PK04_181058 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3ccco3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C19 compound treatment -0.44 -0.452 -0.39 -0.333 -0.464 -0.26 -0.48 -0.486913476664919 -0.476996275735633 -0.6465 -0.9718 3561892 PK04_181059 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C20 compound treatment -0.417 -0.429 -0.37 -0.156 -0.287 -0.16 -0.318 -0.324913476664919 -0.318295807639224 -0.487 -0.9534 3057100 PK04_181060 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3ccco3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C21 compound treatment -0.038 -0.0499 -0.04 -0.357 -0.488 -0.27 0.217 0.210086523335081 0.205807590086571 -0.0614 -0.1797 3561898 PK04_181061 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=C[C@]42O[C@@H]5/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C22 compound treatment -0.545 -0.557 -0.48 -0.828 -0.959 -0.53 -0.692 -0.698913476664919 -0.684678369787724 -0.9761 -0.9879 3176076 PK04_181062 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C23 compound treatment -0.828 -0.84 -0.72 -0.216 -0.347 -0.19 -0.571 -0.577913476664919 -0.566142834974974 -0.8521 -0.912 3561899 PK04_181063 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 C24 compound treatment -0.034 -0.0459 -0.04 0.029 -0.102 -0.06 0.88 0.873086523335081 0.855303950258912 0.4387 0.5113 2065566 PK04_181064 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D01 compound treatment -1.933 -1.94 -1.66 0.273 0.142 0.08 0.152 0.145086523335081 0.142131476344185 -0.8327 -0.4984 3561900 PK04_181065 COCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D02 compound treatment -0.593 -0.605 -0.52 -0.355 -0.486 -0.27 -0.806 -0.812913476664919 -0.796356476966678 -0.9134 -0.9256 3561901 PK04_181066 COc1cc(OC)c(CNS(=O)(=O)c2ccc(Br)cc2)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D03 compound treatment -0.074 -0.0859 -0.07 0.424 0.293 0.16 0.212 0.205086523335081 0.200909427491003 0.1671 0.6229 3561902 PK04_181067 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D04 compound treatment -0.613 -0.625 -0.53 -0.636 -0.767 -0.42 -0.387 -0.393913476664919 -0.385890451458065 -0.7759 -0.9903 3561903 PK04_181068 COc1ccc(CN(C(COC(=O)c2cccc(OC)c2O)C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D05 compound treatment 0.333 0.321 0.27 -0.561 -0.692 -0.38 0.323 0.316086523335081 0.309648637112617 0.1166 0.2069 3215593 PK04_181069 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D06 compound treatment -0.417 -0.429 -0.37 -0.257 -0.388 -0.21 -0.581 -0.587913476664919 -0.57593916016611 -0.668 -0.9334 3561904 PK04_181070 COC(=O)C1CC=C(CC1C(=O)OC)N(Cc2ccc(OC)cc2)S(=O)(=O)c3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D07 compound treatment -1.15 -1.16 -0.99 0.054 -0.0768 -0.04 0.32 0.313086523335081 0.306709739555276 -0.421 -0.4046 3561905 PK04_181071 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CN(C)Cc3ccccc3)CC(O2)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D08 compound treatment -0.261 -0.273 -0.23 0.333 0.202 0.11 -0.28 -0.286913476664919 -0.281069771912906 -0.2325 -0.6086 3561906 PK04_181072 COc1ccc(CN([C@H](COC(=O)c2ccc(cc2)[N+](=O)[O-])C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D09 compound treatment -1.032 -1.04 -0.89 -0.106 -0.237 -0.13 -0.143 -0.149913476664919 -0.146860116794338 -0.6757 -0.7393 3561908 PK04_181073 OC(CSc1nc2ccccc2o1)CC(O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D10 compound treatment -0.483 -0.495 -0.42 -0.41 -0.541 -0.3 -0.484 -0.490913476664919 -0.480914805812088 -0.6945 -0.9825 3561909 PK04_181074 Brc1ccc(cc1)N2C(CN(C2=O)S(=O)(=O)c3ccc(Br)cc3)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D11 mock treatment 0.314 0.302 0.26 0.103 -0.0278 -0.02 -0.286 -0.292913476664919 -0.286947567027588 -0.0254 -0.0657 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D12 mock treatment 0.653 0.641 0.55 0.4 0.269 0.15 0.556 0.549086523335081 0.537903014066094 0.713 0.9113 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D13 compound treatment 0.194 0.182 0.16 -0.744 -0.875 -0.48 0.0 -0.00691347666491874 -0.00677266656108768 -0.1931 -0.3802 3561910 PK04_181075 COC(=O)CCCCCCC(=O)NOCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D14 compound treatment -0.393 -0.405 -0.35 -0.303 -0.434 -0.24 -0.37 -0.376913476664919 -0.369236698633133 -0.5515 -0.9847 3561911 PK04_181076 COc1ccc(CN([C@H](CI)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D15 mock treatment -0.303 -0.315 -0.27 0.5 0.369 0.2 -0.094 -0.100913476664919 -0.0988581233577695 -0.0947 -0.2691 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D16 mock treatment 0.033 0.0211 0.02 0.14 0.00919 0.01 0.0 -0.00691347666491874 -0.00677266656108768 0.0095 0.4737 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D17 compound treatment -0.214 -0.226 -0.19 0.071 -0.0598 -0.03 0.29 0.283086523335081 0.277320763981867 0.0295 0.0869 3561913 PK04_181077 OC(=O)CCCCCCC(=O)NOCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D18 compound treatment 0.04 0.0281 0.02 -0.258 -0.389 -0.21 -0.485 -0.491913476664919 -0.481894438331201 -0.3884 -0.7353 3561914 PK04_181078 COc1ccc(CN(C2=CCC3C(C2)C(=O)N(C)C3=O)S(=O)(=O)c4ccc(Br)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D19 compound treatment -0.826 -0.838 -0.72 0.2 0.0692 0.04 -0.759 -0.765913476664919 -0.750313748568337 -0.8248 -0.7945 3561915 PK04_181079 OCc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D20 compound treatment -0.172 -0.184 -0.16 0.161 0.0302 0.02 -1.48 -1.48691347666492 -1.45662879484927 -0.9221 -0.6294 3561916 PK04_181080 COCCCN(CC(O)CO)C[C@]1(O)CCC2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]54C=C[C@]23C(=C5)C(=O)c6ccc(OC)cc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D21 compound treatment -0.667 -0.679 -0.58 -0.341 -0.472 -0.26 -0.152 -0.158913476664919 -0.15567680946636 -0.5756 -0.8786 3561917 PK04_181081 O=Cc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D22 compound treatment -1.375 -1.39 -1.19 -0.187 -0.318 -0.18 -0.094 -0.100913476664919 -0.0988581233577695 -0.8432 -0.7009 3561918 PK04_181082 COCCCN(CC(O)CO)C[C@]1(O)CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D23 compound treatment -0.689 -0.701 -0.6 -0.113 -0.244 -0.13 -1.538 -1.54491347666492 -1.51344748095786 -1.2976 -0.7944 3561919 PK04_181083 OC(CN=[N+]=[N-])CC(O)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 D24 compound treatment -1.019 -1.03 -0.88 -0.712 -0.843 -0.47 -1.156 -1.16291347666492 -1.13922785865645 -1.4356 -0.9483 3561920 PK04_181084 COCCCN(C[C@]1(O)CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(=O)O[C@H]5C[C@@H](C)CC[C@@H]5C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E01 mock treatment 0.259 0.247 0.21 0.185 0.0542 0.03 -0.25 -0.256913476664919 -0.251680796339497 -0.006 -0.0182 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E02 mock treatment 0.393 0.381 0.33 0.44 0.309 0.17 -0.15 -0.156913476664919 -0.153717544428133 0.1981 0.4966 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E03 compound treatment 0.148 0.136 0.12 -0.267 -0.398 -0.22 -0.286 -0.292913476664919 -0.286947567027588 -0.2254 -0.5935 3561899 PK04_181085 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E04 compound treatment -0.394 -0.406 -0.35 -0.556 -0.687 -0.38 -0.821 -0.827913476664919 -0.811050964753383 -0.8878 -0.9244 2065568 PK04_181086 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E05 compound treatment 0.462 0.45 0.38 0.233 0.102 0.06 0.136 0.129086523335081 0.126457356038367 0.3278 0.8014 3561899 PK04_181087 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E06 compound treatment 0.25 0.238 0.2 0.194 0.0632 0.03 -0.125 -0.131913476664919 -0.129226731450292 0.0631 0.259 2065570 PK04_181088 O=C(NCc1ccccc1)C(COCc2ccccc2)OC(=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E07 compound treatment -0.742 -0.754 -0.64 -0.677 -0.808 -0.45 -0.875 -0.881913476664919 -0.863951120785519 -1.1287 -0.9674 3561899 PK04_181089 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E08 compound treatment -0.231 -0.243 -0.21 -0.529 -0.66 -0.36 -0.192 -0.198913476664919 -0.194862110230906 -0.4429 -0.9573 2065572 PK04_181090 COc1ccc(NC(=O)C(COCc2ccccc2)OC(=O)c3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E09 mock treatment -0.259 -0.271 -0.23 0.083 -0.0478 -0.03 -0.643 -0.649913476664919 -0.636676376351156 -0.5166 -0.7619 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E10 mock treatment 0.129 0.117 0.1 0.732 0.601 0.33 0.0 -0.00691347666491874 -0.00677266656108768 0.2457 0.708 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E11 compound treatment -1.143 -1.15 -0.99 -0.205 -0.336 -0.19 -1.08 -1.08691347666492 -1.06477578720381 -1.292 -0.8825 3561921 PK04_181091 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E12 compound treatment -0.538 -0.55 -0.47 -0.267 -0.398 -0.22 -0.409 -0.415913476664919 -0.407442366878565 -0.6336 -0.9602 2065574 PK04_181092 CC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E13 compound treatment -0.682 -0.694 -0.59 0.259 0.128 0.07 -0.054 -0.0609134766649187 -0.059672822593224 -0.3361 -0.5597 3561922 PK04_181093 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(Cc4ccc(OC)cc4)C(=O)[C@@H]13)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E14 compound treatment -0.75 -0.762 -0.65 -0.136 -0.267 -0.15 -0.1 -0.106913476664919 -0.104735918472451 -0.5217 -0.7717 2065576 PK04_181094 CCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E15 compound treatment -0.538 -0.55 -0.47 -0.861 -0.992 -0.55 -0.429 -0.435913476664919 -0.427035017260838 -0.8345 -0.9946 3561841 PK04_181095 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E16 compound treatment -0.462 -0.474 -0.41 -0.2 -0.331 -0.18 -0.333 -0.339913476664919 -0.332990295425929 -0.5317 -0.9574 2065599 PK04_181096 CCCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E17 mock treatment 0.194 0.182 0.16 0.25 0.119 0.07 -0.045 -0.0519134766649187 -0.0508561299212013 0.0986 0.5583 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E18 mock treatment -0.379 -0.391 -0.33 0.038 -0.0928 -0.05 0.048 0.0410865233350813 0.0402496943563668 -0.1993 -0.5854 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E19 compound treatment 0.448 0.436 0.37 -0.8 -0.931 -0.51 0.208 0.201086523335081 0.196990897414549 0.0321 0.0482 3561841 PK04_181097 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E20 compound treatment -0.04 -0.0519 -0.04 0.357 0.226 0.12 0.2 0.193086523335081 0.18915383726164 0.1558 0.6743 3561923 PK04_181098 CCCNC(=O)COc1ccc(C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E21 compound treatment 0.37 0.358 0.31 0.147 0.0162 0.01 -0.179 -0.185913476664919 -0.182126887482429 0.0768 0.2155 3561841 PK04_181099 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E22 compound treatment 0.542 0.53 0.45 0.235 0.104 0.06 0.0 -0.00691347666491874 -0.00677266656108768 0.291 0.6369 3561924 PK04_181100 CCCNC(=O)Cc1ccc(N)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E23 compound treatment -0.519 -0.531 -0.45 0.59 0.459 0.25 -1.686 -1.69291347666492 -1.65843309378668 -1.0731 -0.6174 3561841 PK04_181101 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 E24 compound treatment -0.353 -0.365 -0.31 0.2 0.0692 0.04 0.139 0.132086523335081 0.129396253595708 -0.0833 -0.2452 3561925 PK04_181102 CCOC(=O)/C=C/c1ccccc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F01 mock treatment -0.375 -0.387 -0.33 0.0 -0.131 -0.07 0.36 0.353086523335081 0.345895040319821 -0.033 -0.0682 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F02 mock treatment 0.0 -0.0119 -0.01 -0.034 -0.165 -0.09 -0.167 -0.173913476664919 -0.170371297253065 -0.1568 -0.8106 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F03 compound treatment 0.316 0.304 0.26 0.37 0.239 0.13 -0.088 -0.0949134766649187 -0.0929803282430876 0.1728 0.5643 3561927 PK04_181103 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F04 compound treatment -0.867 -0.879 -0.75 -0.194 -0.325 -0.18 -0.667 -0.673913476664919 -0.660187556809883 -0.9187 -0.904 1366116 PK04_181104 Brc1ccc2ncnc(NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F05 compound treatment -0.37 -0.382 -0.33 -0.629 -0.76 -0.42 -0.533 -0.539913476664919 -0.528916799248656 -0.7363 -0.9816 3561928 PK04_181105 CN(CC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F06 compound treatment -0.167 -0.179 -0.15 -0.103 -0.234 -0.13 -1.042 -1.04891347666492 -1.0275497514775 -0.7562 -0.7223 1945167 PK04_181106 C/C(=C/C(=O)c1ccc(Cl)cc1)/Nc2cccc(O)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F07 compound treatment -0.962 -0.974 -0.83 0.276 0.145 0.08 -0.185 -0.191913476664919 -0.18800468259711 -0.543 -0.6333 3561929 PK04_181107 OC(CSc1nc2ccccc2s1)CC(O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F08 compound treatment -0.407 -0.419 -0.36 0.395 0.264 0.15 -0.091 -0.0979134766649187 -0.0959192258004286 -0.1779 -0.4464 1448632 PK04_181108 Nn1cnc2-c3ccccc3CC4(CCCC4)c2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F09 mock treatment 0.24 0.228 0.2 1.826 1.7 0.67 0.138 0.131086523335081 0.128416621076594 0.5755 0.8075 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F10 mock treatment -0.034 -0.0459 -0.04 -0.941 -1.07 -0.59 0.036 0.0290865233350813 0.0284941041270032 -0.3482 -0.5858 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F11 compound treatment 0.385 0.373 0.32 0.289 0.158 0.09 -0.077 -0.0839134766649187 -0.0822043705328377 0.1872 0.5492 3561930 PK04_181109 OC(CSc1ccccn1)CC(O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F12 compound treatment 0.677 0.665 0.57 -0.222 -0.353 -0.19 -0.045 -0.0519134766649187 -0.0508561299212013 0.1864 0.309 3561931 PK04_181110 [O-][N+](=O)c1ccccc1/C=C/c2ccncc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F13 compound treatment -0.385 -0.397 -0.34 0.345 0.214 0.12 0.5 0.493086523335081 0.48304359299573 0.1513 0.2513 3561933 PK04_181111 ONC(=O)CCCCCCC(=O)NOCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F14 compound treatment -0.64 -0.652 -0.56 -0.333 -0.464 -0.26 -1.333 -1.33991347666492 -1.31262281453956 -1.2276 -0.8473 1679359 PK04_181112 OC(=O)CCCN1C(=O)CSC1=S 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F15 compound treatment -0.2 -0.212 -0.18 -1.037 -1.17 -0.65 0.286 0.279086523335081 0.273402233905412 -0.3194 -0.4411 1020755 PK04_181113 O=C(C[n+]1ccc2ccccc2c1)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F16 compound treatment -0.71 -0.722 -0.62 -0.143 -0.274 -0.15 -0.458 -0.464913476664919 -0.455444360315133 -0.7067 -0.9038 3561934 PK04_181114 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F17 mock treatment -0.433 -0.445 -0.38 -0.172 -0.303 -0.17 0.043 0.0360865233350813 0.0353515317607987 -0.2958 -0.7093 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F18 mock treatment -0.385 -0.397 -0.34 0.083 -0.0478 -0.03 -0.375 -0.381913476664919 -0.374134861228701 -0.4272 -0.8446 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F19 compound treatment 0.143 0.131 0.11 -1.3 -1.43 -0.79 -0.217 -0.223913476664919 -0.219352923208747 -0.5184 -0.626 3561936 PK04_181115 Brc1c2OCOc2ccc1C[n+]3ccc4ccccc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F20 compound treatment -0.556 -0.568 -0.49 0.354 0.223 0.12 -0.71 -0.716913476664919 -0.702311755131769 -0.6146 -0.7124 3561937 PK04_181116 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2/C=C/c3ccncc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F21 compound treatment 7.053 7.04 1.6 0.0 -0.131 -0.07 -0.76 -0.766913476664919 -0.751293381087451 0.4486 0.2535 3561939 PK04_181117 CC(C)(C)[Si](C)(C)Oc1ccc2cc[n+](Cc3ccccc3Br)cc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F22 compound treatment 0.0 -0.0119 -0.01 -0.158 -0.289 -0.16 0.04 0.0330865233350813 0.0324126342034578 -0.0793 -0.4859 1936946 PK04_181118 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F23 compound treatment 0.333 0.321 0.27 0.273 0.142 0.08 0.13 0.123086523335081 0.120579560923685 0.2735 0.8823 3561940 PK04_181119 COc1ccc(Br)c(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 F24 compound treatment 0.237 0.225 0.19 -0.161 -0.292 -0.16 0.208 0.201086523335081 0.196990897414549 0.1318 0.4128 3561941 PK04_181120 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G01 compound treatment -0.621 -0.633 -0.54 -0.225 -0.356 -0.2 -0.458 -0.464913476664919 -0.455444360315133 -0.6889 -0.9384 3561841 PK04_181121 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G02 compound treatment 0.192 0.18 0.15 0.242 0.111 0.06 -0.1 -0.106913476664919 -0.104735918472451 0.0639 0.326 3561943 PK04_181122 O=C1CSC(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G03 mock treatment -0.452 -0.464 -0.4 -0.844 -0.975 -0.54 0.357 0.350086523335081 0.34295614276248 -0.342 -0.455 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G04 mock treatment -0.5 -0.512 -0.44 0.028 -0.103 -0.06 -0.786 -0.792913476664919 -0.776763826584406 -0.734 -0.8215 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G05 compound treatment -0.074 -0.0859 -0.07 0.167 0.0362 0.02 -0.125 -0.131913476664919 -0.129226731450292 -0.1055 -0.7032 PK04_181123 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G06 compound treatment -0.387 -0.399 -0.34 -0.179 -0.31 -0.17 -0.083 -0.0899134766649188 -0.0880821656475195 -0.3466 -0.885 3561944 PK04_181124 CC(C)(C)c1ccc(cc1)N2C(SCC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G07 compound treatment 0.536 0.524 0.45 -0.794 -0.925 -0.51 0.28 0.273086523335081 0.26752443879073 0.1181 0.1617 PK04_181125 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G08 compound treatment -0.042 -0.0539 -0.05 -0.407 -0.538 -0.3 -0.92 -0.926913476664919 -0.908034584145633 -0.7224 -0.7553 3561945 PK04_181126 CCOC(=O)/C=C(\C)/c1ccccc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G09 compound treatment 0.25 0.238 0.2 -1.071 -1.2 -0.66 -1.609 -1.61591347666492 -1.58300138981493 -1.1798 -0.6825 3561841 PK04_181127 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G10 compound treatment -0.808 -0.82 -0.7 0.594 0.463 0.26 -0.429 -0.435913476664919 -0.427035017260838 -0.5035 -0.5856 3561947 PK04_181128 CCOC(=O)/C=C/c1c(OC)cccc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G11 compound treatment -0.667 -0.679 -0.58 -0.05 -0.181 -0.1 -1.265 -1.27191347666492 -1.24600780323984 -1.1122 -0.807 3561899 PK04_181129 CC(CO)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G12 compound treatment 0.281 0.269 0.23 -0.286 -0.417 -0.23 0.171 0.164086523335081 0.160744494207344 0.0927 0.2552 3561949 PK04_181130 CCCNC(=O)Cc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G13 compound treatment -0.778 -0.79 -0.68 -1.4 -1.53 -0.85 0.038 0.0310865233350813 0.0304533691652305 -0.8608 -0.7949 3561950 PK04_181131 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)c6cccc(Cl)c6CO)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G14 compound treatment -0.407 -0.419 -0.36 -0.444 -0.575 -0.32 -0.87 -0.876913476664919 -0.859052958189951 -0.8862 -0.9011 3561952 PK04_181132 COc1cc(/C=C/CO)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G15 compound treatment -0.097 -0.109 -0.09 -0.283 -0.414 -0.23 -0.069 -0.0759134766649187 -0.0743673103799286 -0.2287 -0.887 3561841 PK04_181133 COc1ccc(CN2[C@@H]3C(=O)N(Cc4ccccc4)CC=C[C@]53O[C@@H]6/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]6[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G16 compound treatment -0.531 -0.543 -0.46 -0.03 -0.161 -0.09 -0.692 -0.698913476664919 -0.684678369787724 -0.7146 -0.8589 3561954 PK04_181134 COc1ccccc1/C=C/CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G17 compound treatment -0.37 -0.382 -0.33 -0.694 -0.825 -0.46 -0.931 -0.937913476664919 -0.918810541855883 -0.9822 -0.9125 3561956 PK04_181135 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4cccc(Cl)c4CO)C(=O)N(CC=C)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G18 compound treatment 0.065 0.0531 0.05 -0.531 -0.662 -0.37 -0.414 -0.420913476664919 -0.412340529474133 -0.423 -0.7649 3561958 PK04_181136 O=C1CS(=O)(=O)C(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G19 mock treatment 0.111 0.0991 0.08 -0.276 -0.407 -0.22 0.455 0.448086523335081 0.438960129635617 0.1726 0.3449 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G20 mock treatment 0.08 0.0681 0.06 -0.034 -0.165 -0.09 -0.154 -0.160913476664919 -0.157636074504588 -0.11 -0.5753 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G21 compound treatment -0.071 -0.0829 -0.07 0.793 0.662 0.37 -0.774 -0.780913476664919 -0.765008236355042 -0.2713 -0.3188 3561959 PK04_181137 CC(CO)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O[C@@H]([C@@H](C)N(C)C(=O)CCC=C)c5ccccc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G22 compound treatment -1.815 -1.83 -1.56 -0.283 -0.414 -0.23 0.516 0.509086523335081 0.498717713301549 -0.746 -0.4506 3561961 PK04_181138 CC(C)(C)c1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G23 compound treatment -1.531 -1.54 -1.32 -0.349 -0.48 -0.27 -0.087 -0.0939134766649187 -0.092000695723974 -0.9679 -0.7176 3561959 PK04_181139 CC(CO)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O[C@@H]([C@@H](C)N(C)C(=O)CCC=C)c5ccccc5)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 G24 compound treatment -0.257 -0.269 -0.23 0.162 0.0312 0.02 -0.192 -0.198913476664919 -0.194862110230906 -0.2353 -0.7794 2093329 PK04_181140 COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H01 compound treatment 0.741 0.729 0.62 -1.0 -1.13 -0.62 0.132 0.125086523335081 0.122538825961912 0.0699 0.0784 3561962 PK04_181141 Brc1ccccc1C(=O)[n+]2ccc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H02 compound treatment -0.444 -0.456 -0.39 -0.475 -0.606 -0.33 0.258 0.251086523335081 0.24597252337023 -0.2763 -0.4851 3561963 PK04_181142 COc1ccccc1/C=C/2\SC(=S)N(CCCC(=O)O)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H03 mock treatment -0.389 -0.401 -0.34 -0.472 -0.603 -0.33 -0.167 -0.173913476664919 -0.170371297253065 -0.4886 -0.9629 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H04 mock treatment -0.375 -0.387 -0.33 -1.289 -1.42 -0.78 -0.094 -0.100913476664919 -0.0988581233577695 -0.7011 -0.8178 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H05 compound treatment -0.3 -0.312 -0.27 0.354 0.223 0.12 -0.097 -0.103913476664919 -0.10179702091511 -0.1415 -0.4551 3561965 PK04_181143 COc1cc2CC[N+](=Cc2cc1O[Si](C)(C)C(C)(C)C)Cc3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H06 compound treatment -2.0 -2.01 -1.72 -0.787 -0.918 -0.51 -0.424 -0.430913476664919 -0.422136854665269 -1.5298 -0.8303 3561966 PK04_181144 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H07 compound treatment -1.692 -1.7 -1.46 0.25 0.119 0.07 -0.207 -0.213913476664919 -0.20955659801761 -0.9241 -0.6272 3561968 PK04_181145 COc1cc2CC[N+](=Cc2cc1OC)C(=O)c3ccccc3Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H08 compound treatment -0.852 -0.864 -0.74 0.219 0.0882 0.05 0.345 0.338086523335081 0.331200552533117 -0.2071 -0.2554 3561969 PK04_181146 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3C4CC5CC(C4)CC3C5)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H09 compound treatment -0.472 -0.484 -0.41 -0.78 -0.911 -0.5 -0.333 -0.339913476664919 -0.332990295425929 -0.7217 -0.9863 3561971 PK04_181147 Oc1ccc2CCN(Cc3ccccc3Br)C(C=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H10 compound treatment -0.212 -0.224 -0.19 -0.357 -0.488 -0.27 -0.219 -0.225913476664919 -0.221312188246974 -0.3939 -0.9901 3561972 PK04_181148 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(O)(C4)C3)C5)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H11 compound treatment -0.047 -0.0589 -0.05 0.075 -0.0558 -0.03 -0.732 -0.738913476664919 -0.723863670552269 -0.4648 -0.64 3561974 PK04_181149 Brc1c[n+](Cc2ccccc2)cc3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H12 compound treatment -0.644 -0.656 -0.56 0.355 0.224 0.12 -0.682 -0.688913476664919 -0.674882044596587 -0.6419 -0.7243 3561975 PK04_181150 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NCC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H13 compound treatment -0.656 -0.668 -0.57 -0.536 -0.667 -0.37 0.448 0.441086523335081 0.432102702001821 -0.293 -0.3638 3561977 PK04_181151 COc1ccc(Br)c(C[n+]2cc(Br)c3ccccc3c2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H14 compound treatment -0.148 -0.16 -0.14 -0.516 -0.647 -0.36 0.042 0.0350865233350813 0.034371899241685 -0.2655 -0.6909 3561978 PK04_181152 COc1ccccc1/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H15 compound treatment -0.636 -0.648 -0.55 -0.059 -0.19 -0.1 -0.265 -0.271913476664919 -0.266375284126201 -0.5342 -0.8567 1003512 PK04_181153 C[n+]1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H16 compound treatment -0.973 -0.985 -0.84 -0.575 -0.706 -0.39 -0.743 -0.749913476664919 -0.734639628262519 -1.1356 -0.9594 3561980 PK04_181154 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H17 compound treatment 0.2 0.188 0.16 0.243 0.112 0.06 0.4 0.393086523335081 0.385080341084367 0.351 0.8319 1032420 PK04_181155 C(c1ccccc1)[n+]2ccc3ccccc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H18 compound treatment -1.031 -1.04 -0.89 -0.976 -1.11 -0.61 0.094 0.0870865233350813 0.0853127902355941 -0.8187 -0.7548 3561982 PK04_181156 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H19 mock treatment 0.552 0.54 0.46 -0.31 -0.441 -0.24 -0.261 -0.267913476664919 -0.262456754049747 -0.0255 -0.0437 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H20 mock treatment -0.333 -0.345 -0.29 -0.429 -0.56 -0.31 -0.227 -0.233913476664919 -0.229149248399883 -0.4812 -0.9922 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H21 compound treatment -0.154 -0.166 -0.14 -0.513 -0.644 -0.36 0.227 0.220086523335081 0.215603915277708 -0.1628 -0.3704 3561984 PK04_181157 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H22 compound treatment 0.0 -0.0119 -0.01 0.515 0.384 0.21 -0.32 -0.326913476664919 -0.320255072677451 -0.0682 -0.1774 3561985 PK04_181158 O=C1C=C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2[C@]41CO4)[C@@]5(CO5)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H23 compound treatment -1.778 -1.79 -1.53 0.222 0.0912 0.05 -0.312 -0.318913476664919 -0.312418012524542 -1.0349 -0.6622 3561987 PK04_181159 COc1ccc(Br)c(C[n+]2ccc3c(cccc3c2)[N+](=O)[O-])c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 H24 compound treatment 0.355 0.343 0.29 0.0 -0.131 -0.07 -0.724 -0.730913476664919 -0.71602661039936 -0.2857 -0.3677 3561988 PK04_181160 CC1(C)C[C@H]2C[C@H]3C(=C[C@]2(CO1)C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I01 compound treatment 0.136 0.124 0.11 0.276 0.145 0.08 -0.048 -0.0549134766649187 -0.0537950274785422 0.0765 0.5334 3561956 PK04_181161 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4cccc(Cl)c4CO)C(=O)N(CC=C)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I02 compound treatment -0.174 -0.186 -0.16 0.375 0.244 0.13 0.368 0.361086523335081 0.35373210047273 0.1904 0.4637 3561990 PK04_181162 CCCNC(=O)Cc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I03 compound treatment -0.706 -0.718 -0.61 -0.286 -0.417 -0.23 -0.087 -0.0939134766649187 -0.092000695723974 -0.5405 -0.8164 3561991 PK04_181163 OCc1c(Cl)cccc1N2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OCC=C)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I04 compound treatment -0.094 -0.106 -0.09 -0.176 -0.307 -0.17 -0.182 -0.188913476664919 -0.185065785039769 -0.257 -0.9632 3561993 PK04_181164 COc1ccccc1/C(=C/CO)/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I05 mock treatment 0.679 0.667 0.57 0.621 0.49 0.27 0.345 0.338086523335081 0.331200552533117 0.677 0.9494 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I06 mock treatment -0.556 -0.568 -0.49 -0.037 -0.168 -0.09 0.2 0.193086523335081 0.18915383726164 -0.2247 -0.4245 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I07 compound treatment 0.0 -0.0119 -0.01 0.448 0.317 0.18 -0.25 -0.256913476664919 -0.251680796339497 -0.05 -0.1628 3561995 PK04_181165 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I08 compound treatment 0.04 0.0281 0.02 0.172 0.0412 0.02 0.0 -0.00691347666491874 -0.00677266656108768 0.0231 0.684 3561996 PK04_181166 COc1ccccc1/C(=C/C=O)/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I09 compound treatment 0.417 0.405 0.35 0.229 0.0982 0.05 0.231 0.224086523335081 0.219522445354162 0.3581 0.8656 3561998 PK04_181167 OCc1c(Cl)cccc1N2[C@@H](C(=O)NCc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)O)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I10 compound treatment 0.517 0.505 0.43 -0.024 -0.155 -0.09 -0.261 -0.267913476664919 -0.262456754049747 0.0484 0.0945 2069262 PK04_181168 COc1cc(/C=C/C=O)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I11 compound treatment -0.306 -0.318 -0.27 0.318 0.187 0.1 -1.536 -1.54291347666492 -1.51148821591963 -0.9699 -0.6301 3562000 PK04_181169 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)c4ccccc4Cl)C(=O)N(CC=C)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I12 compound treatment -0.357 -0.369 -0.32 -0.179 -0.31 -0.17 0.324 0.317086523335081 0.31062826963173 -0.1016 -0.2141 3562002 PK04_181170 CCOC(=O)/C=C/c1cccc(c1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I13 compound treatment -0.286 -0.298 -0.25 -0.364 -0.495 -0.27 -0.2 -0.206913476664919 -0.202699170383815 -0.422 -0.9925 3562003 PK04_181171 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)[C@@H]5C(=O)N(Cc6ccccc6)CC=C[C@]35O[C@@H]2/C=C/CCC(=O)N1C)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I14 compound treatment 0.273 0.261 0.22 -0.391 -0.522 -0.29 -0.2 -0.206913476664919 -0.202699170383815 -0.1546 -0.3705 3562005 PK04_181172 COc1cccc(OC)c1/C=C/CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I15 compound treatment -1.0 -1.01 -0.87 0.037 -0.0938 -0.05 -0.238 -0.244913476664919 -0.239925206110133 -0.668 -0.7427 3562007 PK04_181173 CCCCNC(=O)[C@@H]1N(C2CCCCC2)C(=O)[C@H]3[C@@H]([C@H]4O[C@@]13C=C4)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I16 compound treatment -0.152 -0.164 -0.14 -0.167 -0.298 -0.16 -0.958 -0.964913476664919 -0.945260619871951 -0.7217 -0.7442 3562009 PK04_181174 Clc1cccc(c1)N2C(SCC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I17 compound treatment 0.231 0.219 0.19 -0.423 -0.554 -0.31 -0.545 -0.551913476664919 -0.540672389478019 -0.3807 -0.5866 3561995 PK04_181175 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I18 compound treatment 0.583 0.571 0.49 -1.731 -1.86 -1.03 0.167 0.160086523335081 0.15682596413089 -0.2215 -0.1927 3065130 PK04_181176 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I19 compound treatment 0.174 0.162 0.14 0.259 0.128 0.07 -0.158 -0.164913476664919 -0.161554604581042 0.0277 0.1233 3562010 PK04_181177 C[C@H]([C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4)c5ccccc5)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I20 compound treatment 0.2 0.188 0.16 -0.655 -0.786 -0.43 0.077 0.0700865233350813 0.0686590374106623 -0.1182 -0.2525 3562012 PK04_181178 OC/C=C/c1cccc(c1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I21 mock treatment -0.846 -0.858 -0.73 -0.143 -0.274 -0.15 0.042 0.0350865233350813 0.034371899241685 -0.491 -0.6549 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I22 mock treatment 0.357 0.345 0.3 0.216 0.0852 0.05 0.091 0.0840865233350813 0.0823738926782532 0.2451 0.7907 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I23 compound treatment -0.953 -0.965 -0.83 0.3 0.169 0.09 -1.214 -1.22091347666492 -1.19604654476504 -1.1129 -0.7643 3562014 PK04_181179 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3C(=O)N([C@@H]4C(=O)N(Cc5ccccc5)CC=C[C@]34O[C@@H]2/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 I24 compound treatment 0.216 0.204 0.17 -0.114 -0.245 -0.14 -0.129 -0.135913476664919 -0.133145261526747 -0.0542 -0.2102 3215604 PK04_181180 O=C/1N(C(c2ccccc2)S(=O)(=O)\C1=C/c3ccc4ccccc4c3)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J01 compound treatment -0.154 -0.166 -0.14 0.172 0.0412 0.02 0.286 0.279086523335081 0.273402233905412 0.0891 0.2885 3562016 PK04_181181 COc1ccc(Br)c(C[n+]2ccccc2C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J02 compound treatment -0.846 -0.858 -0.73 0.633 0.502 0.28 0.3 0.293086523335081 0.287117089173003 -0.0975 -0.1168 3562017 PK04_181182 OCCCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J03 compound treatment 0.172 0.16 0.14 -0.207 -0.338 -0.19 0.0 -0.00691347666491874 -0.00677266656108768 -0.0326 -0.1409 3562019 PK04_181183 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J04 compound treatment -0.314 -0.326 -0.28 -0.156 -0.287 -0.16 -0.96 -0.966913476664919 -0.947219884910178 -0.7993 -0.7993 3562020 PK04_181184 OCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J05 mock treatment -0.067 -0.0789 -0.07 0.088 -0.0428 -0.02 0.13 0.123086523335081 0.120579560923685 0.017 0.1214 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J06 mock treatment 0.206 0.194 0.17 -0.138 -0.269 -0.15 -0.087 -0.0939134766649187 -0.092000695723974 -0.043 -0.1786 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J07 compound treatment 0.464 0.452 0.39 0.429 0.298 0.16 0.593 0.586086523335081 0.574149417273298 0.6498 0.9133 3562022 PK04_181185 Cc1[n+](Cc2ccccc2)ccc3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J08 compound treatment -1.107 -1.12 -0.96 -1.306 -1.44 -0.79 -1.586 -1.59291347666492 -1.56046984187531 -1.9117 -0.9582 3562023 PK04_181186 BrC1=C[C@@]2(Br)[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J09 compound treatment 0.179 0.167 0.14 -0.481 -0.612 -0.34 0.207 0.200086523335081 0.196011264895435 5.0E-4 0.0011 3562025 PK04_181187 COc1ccc(Br)c(C[n+]2cccc3cc(OC)ccc23)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J10 compound treatment 0.73 0.718 0.61 0.538 0.407 0.23 0.036 0.0290865233350813 0.0284941041270032 0.5009 0.7652 3562026 PK04_181188 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@]2(Br)C(=O)[C@@]43CO4)Br 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J11 compound treatment 0.408 0.396 0.34 0.102 -0.0288 -0.02 0.25 0.243086523335081 0.238135463217321 0.3239 0.7816 3562028 PK04_181189 COc1ccc(Br)c(C[N+]2=C(C)CCC2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J12 compound treatment -0.27 -0.282 -0.24 0.5 0.369 0.2 0.0 -0.00691347666491874 -0.00677266656108768 -0.0253 -0.08 3562029 PK04_181190 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J13 compound treatment -0.472 -0.484 -0.41 -1.515 -1.65 -0.91 -0.56 -0.566913476664919 -0.555366877264724 -1.0846 -0.9488 3562031 PK04_181191 COc1ccc(Br)c(CN2CCc3cc(OC)c(OC)cc3C2C#Cc4ccccc4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J14 compound treatment -0.333 -0.345 -0.29 -0.208 -0.339 -0.19 -0.217 -0.223913476664919 -0.219352923208747 -0.405 -0.9819 3562032 PK04_181192 COc1ccc(CCNC(=O)[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J15 compound treatment 0.194 0.182 0.16 0.286 0.155 0.09 -0.087 -0.0939134766649187 -0.092000695723974 0.0863 0.4312 3562033 PK04_181193 COC(CN(Cc1cccc(OC)c1)S(=O)(=O)c2ccc(C)cc2)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J16 compound treatment -1.29 -1.3 -1.11 -1.379 -1.51 -0.83 -1.2 -1.20691347666492 -1.18233168949745 -1.8071 -0.9898 3562034 PK04_181194 COc1ccc(CCN2C(=O)C3(CC(=O)N(Cc4ccccc4)C3c5ccccc5)c6cc(ccc26)[N+](=O)[O-])cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J17 compound treatment -0.724 -0.736 -0.63 0.412 0.281 0.16 0.174 0.167086523335081 0.163683391764685 -0.1791 -0.2679 3562035 PK04_181195 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J18 compound treatment -0.04 -0.0519 -0.04 -0.138 -0.269 -0.15 0.136 0.129086523335081 0.126457356038367 -0.0384 -0.1918 3562036 PK04_181196 C[C@@]1(CCc2ccccc2)C[C@@H](C[Si](C)(C)C(c3ccccc3)c4ccccc4)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J19 compound treatment -1.25 -1.26 -1.08 -1.028 -1.16 -0.64 -0.594 -0.600913476664919 -0.588674382914587 -1.3326 -0.9615 3562038 PK04_181197 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C#Cc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J20 compound treatment -0.077 -0.0889 -0.08 -0.194 -0.325 -0.18 0.231 0.224086523335081 0.219522445354162 -0.0208 -0.0707 3562039 PK04_181198 CCCCCCC1C[C@]2(CC[C@@H](CC2)C(C)(C)C)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J21 mock treatment 0.25 0.238 0.2 -0.278 -0.409 -0.23 0.37 0.363086523335081 0.355691365510958 0.1925 0.4113 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J22 mock treatment 0.324 0.312 0.27 -0.892 -1.02 -0.57 -0.208 -0.214913476664919 -0.210536230536724 -0.2938 -0.4454 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J23 compound treatment 0.213 0.201 0.17 -0.028 -0.159 -0.09 -0.346 -0.352913476664919 -0.345725518174406 -0.151 -0.3813 3562041 PK04_181199 COc1cc2CCN(CC=C)C(C#Cc3ccccc3)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 J24 compound treatment -0.081 -0.0929 -0.08 0.324 0.193 0.11 -0.583 -0.589913476664919 -0.577898425204337 -0.3179 -0.536 3562042 PK04_181200 Cc1ccc(cc1)C2C[C@]3(CC[C@@H](CC3)C(C)(C)C)OO2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K01 compound treatment -0.739 -0.751 -0.64 -0.138 -0.269 -0.15 -0.522 -0.528913476664919 -0.518140841538406 -0.7556 -0.9013 3562010 PK04_181201 C[C@H]([C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(C(=O)[C@@H]13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4)c5ccccc5)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K02 compound treatment -1.241 -1.25 -1.07 0.094 -0.0368 -0.02 0.107 0.100086523335081 0.0980480129840714 -0.5737 -0.5332 3215602 PK04_181202 Cc1c(NC(=O)/C(=C/c2ccc3ccccc3c2)/C#N)c(=O)n(c4ccccc4)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K03 compound treatment 0.067 0.0551 0.05 0.152 0.0212 0.01 -0.5 -0.506913476664919 -0.496588926117906 -0.2527 -0.5065 3562044 PK04_181203 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)O)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K04 compound treatment -0.633 -0.645 -0.55 -1.9 -2.03 -1.12 -0.643 -0.649913476664919 -0.636676376351156 -1.3339 -0.9506 3562046 PK04_181204 COc1cccc(OC)c1/C=C/C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K05 compound treatment 0.034 0.0221 0.02 0.629 0.498 0.28 -0.034 -0.0409134766649187 -0.0400801722109513 0.1467 0.5262 2065615 PK04_181205 COc1ccc(CN2[C@H]3C(=O)N(Cc4ccccc4)C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]5[C@H]6O[C@]3(C=C6)[C@H]5C2=O)c7ccccc7)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K06 compound treatment 0.259 0.247 0.21 -0.485 -0.616 -0.34 0.519 0.512086523335081 0.501656610858889 0.2152 0.3351 3562048 PK04_181206 Clc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K07 mock treatment -0.6 -0.612 -0.52 0.35 0.219 0.12 0.036 0.0290865233350813 0.0284941041270032 -0.2157 -0.4011 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K08 mock treatment 0.12 0.108 0.09 0.111 -0.0198 -0.01 0.077 0.0700865233350813 0.0686590374106623 0.0867 0.7495 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K09 compound treatment -0.63 -0.642 -0.55 -0.5 -0.631 -0.35 -0.2 -0.206913476664919 -0.202699170383815 -0.6352 -0.9326 3562049 PK04_181207 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC=C)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K10 compound treatment -0.172 -0.184 -0.16 0.323 0.192 0.11 0.04 0.0330865233350813 0.0324126342034578 -0.0107 -0.0558 3562051 PK04_181208 Clc1cccc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K11 compound treatment -1.107 -1.12 -0.96 -0.273 -0.404 -0.22 -0.333 -0.339913476664919 -0.332990295425929 -0.8735 -0.842 3562052 PK04_181209 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K12 compound treatment -1.294 -1.31 -1.12 0.28 0.149 0.08 0.129 0.122086523335081 0.119599928404571 -0.528 -0.4689 3562054 PK04_181210 O=C1CSCN1c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K13 compound treatment -0.72 -0.732 -0.63 -0.586 -0.717 -0.4 0.04 0.0330865233350813 0.0324126342034578 -0.5713 -0.7706 3562052 PK04_181211 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K14 compound treatment -0.679 -0.691 -0.59 0.333 0.202 0.11 0.242 0.235086523335081 0.230298403064412 -0.1436 -0.223 1951450 PK04_181212 Cc1c(N2C(SCC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K15 mock treatment -0.065 -0.0769 -0.07 0.207 0.0762 0.04 0.115 0.108086523335081 0.10588507313698 0.0475 0.361 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K16 mock treatment -0.233 -0.245 -0.21 0.515 0.384 0.21 -0.074 -0.0809134766649187 -0.0792654729754967 -0.0441 -0.1428 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K17 compound treatment -0.207 -0.219 -0.19 0.564 0.433 0.24 0.097 0.0900865233350813 0.088251687792935 0.0811 0.2563 3562052 PK04_181213 CCCCCCN1[C@@H](C(=O)Nc2ccc(OC)cc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K18 compound treatment -0.68 -0.692 -0.59 -0.433 -0.564 -0.31 -0.12 -0.126913476664919 -0.124328568854724 -0.5932 -0.8723 3562055 PK04_181214 CN1C(SCC1=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K19 compound treatment 0.433 0.421 0.36 -0.422 -0.553 -0.31 0.719 0.712086523335081 0.697583114681617 0.4343 0.5155 3562056 PK04_181215 COCOc1ccc2cc(Br)ccc2c1c3c(OCOC)ccc4cc(Br)ccc34 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K20 compound treatment -0.375 -0.387 -0.33 -0.393 -0.524 -0.29 0.13 0.123086523335081 0.120579560923685 -0.2885 -0.6329 3562057 PK04_181216 O=C1CS(=O)(=O)CN1c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K21 compound treatment -0.387 -0.399 -0.34 -0.3 -0.431 -0.24 -0.931 -0.937913476664919 -0.918810541855883 -0.8648 -0.8575 3220192 PK04_181217 CC(CO)N1C2C(=O)N(Cc3ccccc3)CC=CC42OC5C=CCOC(=O)C5C4C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K22 compound treatment -0.16 -0.172 -0.15 0.27 0.139 0.08 -0.04 -0.0469134766649187 -0.0459579673256331 -0.067 -0.3891 3562058 PK04_181218 CN1C(c2ccccc2)S(=O)(=O)CC1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K23 mock treatment -0.286 -0.298 -0.25 0.0 -0.131 -0.07 0.542 0.535086523335081 0.524188158798503 0.1138 0.1939 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 K24 mock treatment 0.054 0.0421 0.04 0.216 0.0852 0.05 -0.286 -0.292913476664919 -0.286947567027588 -0.1177 -0.4017 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L01 compound treatment -0.792 -0.804 -0.69 0.2 0.0692 0.04 0.2 0.193086523335081 0.18915383726164 -0.2656 -0.372 3562059 PK04_181219 COc1cc2CC[N+](=Cc2cc1OC)Cc3ccc(Br)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L02 compound treatment 0.038 0.0261 0.02 0.29 0.159 0.09 -0.321 -0.327913476664919 -0.321234705196565 -0.1218 -0.3648 3562060 PK04_181220 CCOC(=O)CCC1(C)C[C@]2(CC[C@@H](CC2)C(C)(C)C)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L03 compound treatment 0.351 0.339 0.29 -0.278 -0.409 -0.23 -1.1 -1.10691347666492 -1.08436843758609 -0.5891 -0.5145 3562062 PK04_181221 Cc1cc2ccccc2c[n+]1CCCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L04 compound treatment 0.226 0.214 0.18 -0.182 -0.313 -0.17 0.679 0.672086523335081 0.658397813917071 0.386 0.5476 3562063 PK04_181222 CC1(CCc2ccccc2)CC(CO)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L05 compound treatment -1.0 -1.01 -0.87 0.194 0.0632 0.03 0.308 0.301086523335081 0.294954149325912 -0.3091 -0.3379 3562064 PK04_181223 COc1ccc(Br)c(C[n+]2cc3ccccc3cc2C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L06 compound treatment -0.345 -0.357 -0.31 0.639 0.508 0.28 0.133 0.126086523335081 0.123518458481026 0.0573 0.1324 3562065 PK04_181224 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CC(C)(C)CO)OO2)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L07 mock treatment 0.185 0.173 0.15 0.079 -0.0518 -0.03 0.179 0.172086523335081 0.168581554360253 0.1663 0.7351 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L08 mock treatment -0.12 -0.132 -0.11 -0.75 -0.881 -0.49 -0.435 -0.441913476664919 -0.432912812375519 -0.5961 -0.9016 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L09 compound treatment -0.375 -0.387 -0.33 -0.545 -0.676 -0.37 -0.773 -0.779913476664919 -0.764028603835928 -0.8477 -0.929 3562067 PK04_181225 CC1=[N+](C)C2C3CC=CC3C1c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L10 compound treatment -0.885 -0.897 -0.77 0.621 0.49 0.27 -1.067 -1.07391347666492 -1.05204056445534 -0.8938 -0.6721 3562068 PK04_181226 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L11 compound treatment -1.207 -1.22 -1.04 -0.885 -1.02 -0.56 -1.081 -1.08791347666492 -1.06575541972293 -1.5412 -0.9675 1006359 PK04_181227 Cc1cccc[n+]1C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L12 compound treatment 0.394 0.382 0.33 -0.692 -0.823 -0.45 -0.548 -0.554913476664919 -0.54361128703536 -0.3877 -0.4968 3562070 PK04_181228 CC1(CCOCc2ccccc2)CC(C)(CCc3ccccc3)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L13 compound treatment -0.385 -0.397 -0.34 -0.97 -1.1 -0.61 0.077 0.0700865233350813 0.0686590374106623 -0.5075 -0.7251 3562071 PK04_181229 C[n+]1cc2ccccc2cc1C#N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L14 compound treatment -0.138 -0.15 -0.13 -0.548 -0.679 -0.38 -0.24 -0.246913476664919 -0.24188447114836 -0.4302 -0.9264 3562072 PK04_181230 COc1ccc(CN/2C(C3CC3)c4ccccc4C\C2=N\P(=O)(Oc5ccccc5)Oc6ccccc6)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L15 mock treatment 0.433 0.421 0.36 0.64 0.509 0.28 -0.357 -0.363913476664919 -0.356501475884656 0.1645 0.2839 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L16 mock treatment 0.125 0.113 0.1 0.636 0.505 0.28 -0.2 -0.206913476664919 -0.202699170383815 0.1 0.2791 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L17 compound treatment -0.485 -0.497 -0.42 -0.364 -0.495 -0.27 -0.269 -0.275913476664919 -0.270293814202656 -0.5592 -0.9759 3562074 PK04_181231 CCCCOC1CC2[N+](=C(C)C1c3ccccc23)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L18 compound treatment 0.154 0.142 0.12 -0.4 -0.531 -0.29 0.0 -0.00691347666491874 -0.00677266656108768 -0.1031 -0.3246 3562075 PK04_181232 CCCCCCC1C[C@]2(CCC[C@@H](C)C2)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L19 compound treatment -0.107 -0.119 -0.1 0.206 0.0752 0.04 -0.15 -0.156913476664919 -0.153717544428133 -0.1234 -0.6535 3188663 PK04_181233 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L20 compound treatment -0.261 -0.273 -0.23 -0.107 -0.238 -0.13 -0.087 -0.0939134766649187 -0.092000695723974 -0.2637 -0.9313 3562077 PK04_181234 CC1(CCO)CC(C)(CCc2ccccc2)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L21 compound treatment -1.0 -1.01 -0.87 0.788 0.657 0.36 -0.24 -0.246913476664919 -0.24188447114836 -0.4295 -0.4432 3070955 PK04_181235 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L22 compound treatment -0.241 -0.253 -0.22 -0.139 -0.27 -0.15 -0.176 -0.182913476664919 -0.179187989925088 -0.3144 -0.9888 3562078 PK04_181236 COC(=O)CC1(C)CC(C)(CCc2ccccc2)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L23 mock treatment 0.192 0.18 0.15 -0.471 -0.602 -0.33 -0.103 -0.109913476664919 -0.107674816029792 -0.1653 -0.4326 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 L24 mock treatment 1.269 1.26 0.95 0.125 -0.00581 0.0 0.091 0.0840865233350813 0.0823738926782532 0.5957 0.623 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M01 compound treatment -0.391 -0.403 -0.34 -0.357 -0.488 -0.27 -0.45 -0.456913476664919 -0.447607300162224 -0.613 -0.9794 3562079 PK04_181237 CC(C)(C)N1[C@H]2C(=O)N(Cc3ccccc3)C/C=C\COC(=O)[C@@H]4[C@H]5O[C@]2(C=C5)[C@H]4C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M02 compound treatment 0.071 0.0591 0.05 0.182 0.0512 0.03 0.421 0.414086523335081 0.405652623985753 0.2797 0.6826 3562081 PK04_181238 Clc1ccccc1/C=C/C=C\2/C(=O)N(CS2(=O)=O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M03 compound treatment -0.964 -0.976 -0.83 0.172 0.0412 0.02 -0.714 -0.720913476664919 -0.706230285208224 -0.8764 -0.8015 3562049 PK04_181239 CC(C)(C)N1[C@@H](C(=O)N(CC=C)Cc2ccccc2)[C@]3(O[C@H]4C=C3)[C@H]([C@@H]4C(=O)OCC=C)C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M04 compound treatment -0.906 -0.918 -0.78 -0.231 -0.362 -0.2 -0.458 -0.464913476664919 -0.455444360315133 -0.8315 -0.8949 3562083 PK04_181240 CN1C(c2ccccc2)S(=O)(=O)/C(=C\C=C\c3ccccc3Cl)/C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M05 compound treatment -0.074 -0.0859 -0.07 0.233 0.102 0.06 0.12 0.113086523335081 0.110783235732549 0.0542 0.3751 3562085 PK04_181241 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M06 compound treatment -0.318 -0.33 -0.28 0.154 0.0232 0.01 -0.211 -0.217913476664919 -0.213475128094065 -0.2787 -0.7874 1053847 PK04_181242 O=C1CSC(N1c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M07 compound treatment 0.269 0.257 0.22 0.469 0.338 0.19 0.429 0.422086523335081 0.413489684138662 0.4736 0.9392 3562085 PK04_181243 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M08 compound treatment 0.364 0.352 0.3 0.0 -0.131 -0.07 0.261 0.254086523335081 0.248911420927571 0.2758 0.6942 3562087 PK04_181244 COc1ccccc1/C=C/C=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M09 mock treatment 0.286 0.274 0.23 0.29 0.159 0.09 0.154 0.147086523335081 0.144090741382412 0.2693 0.9323 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M10 mock treatment 0.741 0.729 0.62 0.333 0.202 0.11 0.333 0.326086523335081 0.319444962303753 0.6089 0.8583 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M11 compound treatment -0.511 -0.523 -0.45 0.05 -0.0808 -0.04 -1.143 -1.14991347666492 -1.12649263590797 -0.9343 -0.7704 3562085 PK04_181245 CCOC(=O)[C@@H]1[C@H]2O[C@@]3(C=C2)[C@@H](N(CCCCCCO)C(=O)[C@@H]13)C(=O)NCc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M12 compound treatment 0.03 0.0181 0.02 0.268 0.137 0.08 0.71 0.703086523335081 0.688766422009594 0.4504 0.6498 3562088 PK04_181246 O=C1CS(=O)(=O)C(N1c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M13 mock treatment 0.526 0.514 0.44 -0.571 -0.702 -0.39 0.25 0.243086523335081 0.238135463217321 0.1674 0.2645 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M14 mock treatment -0.238 -0.25 -0.21 -0.308 -0.439 -0.24 0.105 0.0980865233350812 0.0960887479458441 -0.2079 -0.6165 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M15 compound treatment -0.731 -0.743 -0.64 -0.038 -0.169 -0.09 -0.773 -0.779913476664919 -0.764028603835928 -0.8617 -0.8635 3562089 PK04_181247 CCCCCNC(=O)[C@@H]1N(C(=O)[C@H]2[C@@H]([C@H]3O[C@@]12C=C3)C(=O)OCC)c4ccccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M16 compound treatment 0.143 0.131 0.11 -0.424 -0.555 -0.31 0.174 0.167086523335081 0.163683391764685 -0.0178 -0.0487 2118235 PK04_181248 [O-][N+](=O)c1cccc(/C=C/C=O)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M17 compound treatment -0.031 -0.0429 -0.04 -0.194 -0.325 -0.18 -0.192 -0.198913476664919 -0.194862110230906 -0.2373 -0.8872 3562089 PK04_181249 CCCCCNC(=O)[C@@H]1N(C(=O)[C@H]2[C@@H]([C@H]3O[C@@]12C=C3)C(=O)OCC)c4ccccc4Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M18 compound treatment 0.615 0.603 0.52 -0.741 -0.872 -0.48 0.381 0.374086523335081 0.366467323221208 0.2312 0.2907 3562090 PK04_181250 CC(C)Cc1ccc(/C=C/C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M19 compound treatment 0.269 0.257 0.22 0.296 0.165 0.09 -0.435 -0.441913476664919 -0.432912812375519 -0.0703 -0.1423 3561852 PK04_181251 CCOC(=O)C1C2OC3(C=C2)C(N(C(=O)C13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M20 compound treatment -0.56 -0.572 -0.49 -1.548 -1.68 -0.93 0.115 0.108086523335081 0.10588507313698 -0.7568 -0.718 3215597 PK04_181252 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3cccc(c3)[N+](=O)[O-])S2(=O)=O)c4cc(C)cc(C)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M21 compound treatment -0.16 -0.172 -0.15 -0.387 -0.518 -0.29 -1.087 -1.09391347666492 -1.07163321483761 -0.8688 -0.7765 3562092 PK04_181253 O=C1C2C3C(OC42C=CCN(Cc5ccccc5)C(=O)C4N1C6CCCCC6)C=CCOC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M22 compound treatment 0.143 0.131 0.11 0.441 0.31 0.17 -0.125 -0.131913476664919 -0.129226731450292 0.0891 0.3679 3562093 PK04_181254 CCOc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M23 compound treatment -0.231 -0.243 -0.21 -0.041 -0.172 -0.09 -1.357 -1.36391347666492 -1.33613399499829 -0.9461 -0.698 3562094 PK04_181255 O=C1C2C3C4OC2(C=C4)C(N1C5CCCCC5)C(=O)N(Cc6ccccc6)CCCCOC3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 M24 compound treatment 0.265 0.253 0.22 0.1 -0.0308 -0.02 0.125 0.118086523335081 0.115681398328117 0.1819 0.7395 3562095 PK04_181256 Cc1cc(C)cc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N01 compound treatment -0.28 -0.292 -0.25 0.034 -0.0968 -0.05 -0.048 -0.0549134766649187 -0.0537950274785422 -0.206 -0.7899 3188533 PK04_181257 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N02 compound treatment 0.258 0.246 0.21 3.667 3.54 0.87 -0.136 -0.142913476664919 -0.140002689160542 0.5442 0.5993 3562096 PK04_181258 CC1(CCc2ccccc2)CC(C)(CC(=O)O)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N03 compound treatment -0.421 -0.433 -0.37 -0.091 -0.222 -0.12 -0.348 -0.354913476664919 -0.347684783212633 -0.4852 -0.9288 3562097 PK04_181259 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)[C@H](Cc4ccccc4)N2CC1=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N04 compound treatment -1.357 -1.37 -1.17 -0.242 -0.373 -0.21 -0.038 -0.0449134766649187 -0.0439987022874059 -0.8201 -0.6896 3562099 PK04_181260 CC1(CCOCc2ccccc2)CC(C)(COCc3ccccc3)OO1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N05 compound treatment -0.081 -0.0929 -0.08 -0.467 -0.598 -0.33 -0.13 -0.136913476664919 -0.13412489404586 -0.314 -0.8596 3562100 PK04_181261 Cn1c(=O)n2[C@H]3[C@@H]4[C@H](Cc5ccccc5)OC(=O)[C@H](Cc6ccccc6)N4CC3=C[C@@H](C7CC7)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N06 compound treatment -0.519 -0.531 -0.45 -0.897 -1.03 -0.57 0.087 0.0800865233350813 0.0784553626017987 -0.5447 -0.7448 3562102 PK04_181262 C[C@@H]1CCC[C@]2(CC(C)(CCOCc3ccccc3)OO2)C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N07 compound treatment -0.793 -0.805 -0.69 -0.281 -0.412 -0.23 -1.259 -1.26591347666492 -1.24013000812516 -1.2447 -0.8665 3562104 PK04_181263 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3[C@H]1Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N08 compound treatment -0.423 -0.435 -0.37 0.194 0.0632 0.03 0.267 0.260086523335081 0.254789216042253 -0.0474 -0.1049 3562106 PK04_181264 CC1(C)O[C@]2(C)CC[C@@H]1OO2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N09 mock treatment -0.593 -0.605 -0.52 -0.464 -0.595 -0.33 -1.037 -1.04391347666492 -1.02265158888193 -1.0788 -0.9049 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N10 mock treatment -0.121 -0.133 -0.11 0.0 -0.131 -0.07 0.259 0.252086523335081 0.246952155889344 0.0352 0.1253 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N11 compound treatment 0.235 0.223 0.19 0.463 0.332 0.18 -0.423 -0.429913476664919 -0.421157222146156 -0.027 -0.0543 3188666 PK04_181265 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N12 compound treatment -1.684 -1.7 -1.45 -0.204 -0.335 -0.19 0.08 0.0730865233350813 0.0715979349680032 -0.9027 -0.6168 3562108 PK04_181266 CC[C@]1(CC[C@@H]2OO1)OC2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N13 mock treatment 0.037 0.0251 0.02 0.967 0.836 0.46 -0.182 -0.188913476664919 -0.185065785039769 0.1724 0.3459 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N14 mock treatment -0.767 -0.779 -0.67 0.706 0.575 0.32 0.455 0.448086523335081 0.438960129635617 0.0524 0.0611 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N15 compound treatment -0.061 -0.0729 -0.06 -0.1 -0.231 -0.13 -0.478 -0.484913476664919 -0.475037010697406 -0.3839 -0.7743 3188536 PK04_181267 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N16 compound treatment 0.032 0.0201 0.02 -0.687 -0.818 -0.45 0.043 0.0360865233350813 0.0353515317607987 -0.2306 -0.5083 3562110 PK04_181268 CCC[C@]1(CC[C@@H]2OO1)OC2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N17 compound treatment -0.513 -0.525 -0.45 -0.447 -0.578 -0.32 -0.6 -0.606913476664919 -0.594552178029269 -0.7867 -0.9707 3188535 PK04_181269 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N18 compound treatment 0.0 -0.0119 -0.01 -0.857 -0.988 -0.55 -0.348 -0.354913476664919 -0.347684783212633 -0.5218 -0.8061 3562112 PK04_181270 CC1(C)O[C@]2(CCc3ccccc3)CC[C@@H]1OO2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N19 compound treatment -0.643 -0.655 -0.56 -0.972 -1.1 -0.61 -0.577 -0.583913476664919 -0.572020630089656 -1.0054 -0.9993 3070940 PK04_181271 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N20 compound treatment 0.323 0.311 0.27 -1.071 -1.2 -0.66 0.071 0.0640865233350812 0.0627812422959805 -0.1936 -0.2696 3562114 PK04_181272 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N21 compound treatment -0.375 -0.387 -0.33 0.029 -0.102 -0.06 -0.677 -0.683913476664919 -0.669983882001019 -0.6103 -0.8145 3188534 PK04_181273 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N22 compound treatment -0.033 -0.0449 -0.04 0.059 -0.0718 -0.04 -0.071 -0.0779134766649187 -0.0763265754181558 -0.0891 -0.9462 3562115 PK04_181274 CC(C)(C)[C@H]1CC[C@]2(CC(C[Si](C)(C)C)OO2)CC1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N23 compound treatment -0.097 -0.109 -0.09 0.474 0.343 0.19 -0.25 -0.256913476664919 -0.251680796339497 -0.0896 -0.2725 3562117 PK04_181275 COC(=O)[C@H](Cc1ccccc1)N2CC3=C[C@H](C4CC4)n5n([C@@H]3[C@H]2[C@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 N24 compound treatment -0.389 -0.401 -0.34 0.353 0.222 0.12 -0.042 -0.0489134766649187 -0.0479172323638604 -0.1547 -0.4212 1004341 PK04_181276 c1ccc2cnccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O01 compound treatment 0.051 0.0391 0.03 -0.143 -0.274 -0.15 -0.25 -0.256913476664919 -0.251680796339497 -0.2134 -0.7218 3562118 PK04_181277 CCOC(=O)[C@H]1C2OC3(C=C2)[C@H](N(C(=O)[C@H]13)c4cccc(Cl)c4CO)C(=O)NCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O02 compound treatment -0.034 -0.0459 -0.04 -0.808 -0.939 -0.52 -0.731 -0.737913476664919 -0.722884038033155 -0.7395 -0.8303 3562120 PK04_181278 CCOc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O03 compound treatment 0.091 0.0791 0.07 0.033 -0.0978 -0.05 -1.094 -1.10091347666492 -1.07849064247141 -0.6148 -0.5682 3562122 PK04_181279 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O04 compound treatment -0.091 -0.103 -0.09 -0.178 -0.309 -0.17 -0.172 -0.178913476664919 -0.175269459848633 -0.2505 -0.9636 3562124 PK04_181280 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3cccc(c3)[N+](=O)[O-])S2(=O)=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O05 compound treatment -0.517 -0.529 -0.45 0.605 0.474 0.26 -0.173 -0.179913476664919 -0.176249092367747 -0.2116 -0.3835 3562122 PK04_181281 C[C@@H]1[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C(=O)N(Cc5ccccc5)C/C=C/CCC(=O)N1C)C(C)(C)C)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O06 compound treatment 0.04 0.0281 0.02 0.0 -0.131 -0.07 -0.591 -0.597913476664919 -0.585735485357247 -0.366 -0.6197 3562126 PK04_181282 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4cc(C)cc(C)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O07 compound treatment -0.192 -0.204 -0.17 0.179 0.0482 0.03 -0.571 -0.577913476664919 -0.566142834974974 -0.4121 -0.695 3562128 PK04_181283 CCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)C(C)(C)C)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O08 compound treatment 0.32 0.308 0.26 -0.25 -0.381 -0.21 0.182 0.175086523335081 0.171520451917594 0.1296 0.3427 3215600 PK04_181284 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O09 compound treatment -0.321 -0.333 -0.28 0.545 0.414 0.23 0.205 0.198086523335081 0.194051999857208 0.0799 0.1931 3562128 PK04_181285 CCCCN1CC=C[C@@]23O[C@@H]4/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]4[C@H]3C(=O)N([C@@H]2C1=O)C(C)(C)C)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O10 compound treatment 0.138 0.126 0.11 0.618 0.487 0.27 0.483 0.476086523335081 0.466389840170798 0.487 0.8867 3562130 PK04_181286 OCCSCC(O)CC(O)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O11 mock treatment -0.185 -0.197 -0.17 0.351 0.22 0.12 0.321 0.314086523335081 0.307689372074389 0.1507 0.406 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O12 mock treatment -0.028 -0.0399 -0.03 0.028 -0.103 -0.06 0.0 -0.00691347666491874 -0.00677266656108768 -0.0564 -0.8467 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O13 compound treatment -0.375 -0.387 -0.33 0.323 0.192 0.11 0.038 0.0310865233350813 0.0304533691652305 -0.1121 -0.3214 3561848 PK04_181287 CCCCCN1C/C=C/CCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]2[C@H]3O[C@]4(C=C3)[C@H]2C(=O)N([C@H]4C1=O)c5ccccc5Cl)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O14 compound treatment -0.821 -0.833 -0.71 -0.556 -0.687 -0.38 -0.429 -0.435913476664919 -0.427035017260838 -0.8769 -0.9604 3562131 PK04_181288 OC(CSc1ccncc1)CC(O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O15 compound treatment -0.538 -0.55 -0.47 0.219 0.0882 0.05 -0.222 -0.228913476664919 -0.224251085804315 -0.3728 -0.7125 3562132 PK04_181289 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O16 compound treatment -0.25 -0.262 -0.22 -0.029 -0.16 -0.09 0.261 0.254086523335081 0.248911420927571 -0.0366 -0.1056 3562134 PK04_181290 COC(=O)CCCCCCC(=O)Nc1ccc(C=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O17 compound treatment 0.217 0.205 0.18 0.026 -0.105 -0.06 -0.515 -0.521913476664919 -0.51128341390461 -0.2274 -0.4182 3562132 PK04_181291 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O18 compound treatment -0.143 -0.155 -0.13 0.441 0.31 0.17 -1.52 -1.52691347666492 -1.49581409561381 -0.8411 -0.5565 3562135 PK04_181292 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccccn3)CC(O2)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O19 compound treatment -0.2 -0.212 -0.18 -0.556 -0.687 -0.38 -0.545 -0.551913476664919 -0.540672389478019 -0.6359 -0.9283 3561921 PK04_181293 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O20 compound treatment 0.038 0.0261 0.02 0.143 0.0122 0.01 -0.68 -0.686913476664919 -0.67292277955836 -0.3717 -0.5521 3562136 PK04_181294 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc4ccccc4s3)CC(O2)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O21 compound treatment -0.741 -0.753 -0.64 0.032 -0.0988 -0.05 -1.042 -1.04891347666492 -1.0275497514775 -0.9965 -0.821 3561921 PK04_181295 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O22 compound treatment -0.696 -0.708 -0.61 0.0 -0.131 -0.07 -0.351 -0.357913476664919 -0.350623680769974 -0.5936 -0.8442 3562137 PK04_181296 OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O23 compound treatment -0.889 -0.901 -0.77 -0.297 -0.428 -0.24 -0.75 -0.756913476664919 -0.741497055896315 -1.0093 -0.9217 3561921 PK04_181297 COc1ccc(CN2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]4(O[C@H]5C=C4)[C@H]([C@@H]5C(=O)OC([C@@H](C)N(C)C(=O)CCC=C)c6ccccc6)C2=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 O24 compound treatment 0.971 0.959 0.82 0.286 0.155 0.09 0.314 0.307086523335081 0.300831944440594 0.6967 0.7937 3562138 PK04_181298 CC(C)(C)OC(=O)OC(CC=C)c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P01 compound treatment -1.727 -1.74 -1.49 -0.029 -0.16 -0.09 -0.217 -0.223913476664919 -0.219352923208747 -1.0361 -0.6882 3562139 PK04_181299 COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P02 compound treatment -0.615 -0.627 -0.54 0.083 -0.0478 -0.03 -0.636 -0.642913476664919 -0.62981894871736 -0.6884 -0.8319 1015751 PK04_181300 Cc1ccncc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P03 compound treatment -0.724 -0.736 -0.63 0.125 -0.00581 0.0 -1.958 -1.96491347666492 -1.92489313898559 -1.4765 -0.7291 3562141 PK04_181301 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@H](/C=C/C3CC3)[C@@H](O)Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P04 compound treatment 0.233 0.221 0.19 -0.233 -0.364 -0.2 0.56 0.553086523335081 0.541821544142549 0.3059 0.5031 3562143 PK04_181302 COc1cc2CCN(=Cc2cc1OC)Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P05 compound treatment -0.294 -0.306 -0.26 -0.432 -0.563 -0.31 -0.231 -0.237913476664919 -0.233067778476338 -0.4651 -0.9929 3562144 PK04_181303 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=CCCC=C[C@H]4[C@@H]3[C@@H](O)Cc5ccccc5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P06 compound treatment -0.88 -0.892 -0.76 -1.094 -1.22 -0.68 -0.167 -0.173913476664919 -0.170371297253065 -0.9295 -0.8991 1024512 PK04_181304 COc1cc2CCN=C(C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P07 compound treatment -0.536 -0.548 -0.47 -0.364 -0.495 -0.27 -0.333 -0.339913476664919 -0.332990295425929 -0.6206 -0.975 3562146 PK04_181305 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P08 compound treatment 0.304 0.292 0.25 0.154 0.0232 0.01 0.227 0.220086523335081 0.215603915277708 0.2761 0.8361 3562148 PK04_181306 COc1cc2CC(C)N(=Cc2cc1OC)Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P09 compound treatment -0.174 -0.186 -0.16 0.41 0.279 0.15 -0.192 -0.198913476664919 -0.194862110230906 -0.1152 -0.3904 3562149 PK04_181307 COC(=O)C1(CCCC1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P10 compound treatment -0.556 -0.568 -0.49 0.071 -0.0598 -0.03 -0.437 -0.443913476664919 -0.434872077413747 -0.5505 -0.8435 1003512 PK04_181308 C[n+]1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P11 mock treatment -0.111 -0.123 -0.11 0.265 0.134 0.07 0.267 0.260086523335081 0.254789216042253 0.1293 0.4529 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P12 mock treatment 0.184 0.172 0.15 0.571 0.44 0.24 -0.059 -0.0659134766649187 -0.0645709851887922 0.1881 0.6453 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P13 compound treatment -0.786 -0.798 -0.68 0.029 -0.102 -0.06 0.094 0.0870865233350813 0.0853127902355941 -0.3771 -0.5467 3562151 PK04_181309 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C[C@](C)(OC)O[C@@H](Cc4ccccc4)[C@H]3/C=C/C5CC5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P14 compound treatment -0.964 -0.976 -0.83 -1.212 -1.34 -0.74 -0.24 -0.246913476664919 -0.24188447114836 -1.0499 -0.9188 1009497 PK04_181310 Cc1cc[n+](C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P15 compound treatment -0.394 -0.406 -0.35 -0.273 -0.404 -0.22 -0.759 -0.765913476664919 -0.750313748568337 -0.7624 -0.8904 3562153 PK04_181311 COC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H]2N(CC#C)[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P16 compound treatment -2.034 -2.05 -1.75 -0.514 -0.645 -0.36 -1.48 -1.48691347666492 -1.45662879484927 -2.0567 -0.8926 1023898 PK04_181312 COc1cc2CC[N+](=Cc2cc1OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P17 compound treatment -0.545 -0.557 -0.48 -0.632 -0.763 -0.42 -0.6 -0.606913476664919 -0.594552178029269 -0.8616 -0.9896 3562155 PK04_181313 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC(=C[C@@H]3[C@@H](O)Cc4ccccc4)/C=C/C5CC5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P18 compound treatment -0.222 -0.234 -0.2 -0.636 -0.767 -0.42 -0.48 -0.486913476664919 -0.476996275735633 -0.6355 -0.9504 1071838 PK04_181314 COc1cc2CC[N+](=C(C)c2cc1OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P19 compound treatment -0.194 -0.206 -0.18 0.0 -0.131 -0.07 -0.759 -0.765913476664919 -0.750313748568337 -0.5766 -0.7448 3562157 PK04_181315 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)C41CCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P20 compound treatment -0.682 -0.694 -0.59 -0.3 -0.431 -0.24 -0.591 -0.597913476664919 -0.585735485357247 -0.8182 -0.9436 1023900 PK04_181316 COc1cc2CC(C)[N+](=Cc2cc1OC)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P21 compound treatment -0.417 -0.429 -0.37 -0.321 -0.452 -0.25 -0.52 -0.526913476664919 -0.516181576500178 -0.6539 -0.9607 3562159 PK04_181317 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=C[C@@H](C5CC5)n6n(C4[C@@H]3[C@@H](O)Cc7ccccc7)c(=O)n(C)c6=O)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P22 compound treatment -0.462 -0.474 -0.41 -0.233 -0.364 -0.2 0.0 -0.00691347666491874 -0.00677266656108768 -0.3539 -0.7824 1107245 PK04_181318 COc1ccc(C[n+]2ccc3ccccc3c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P23 compound treatment -0.839 -0.851 -0.73 -1.194 -1.32 -0.73 -0.818 -0.824913476664919 -0.808112067196042 -1.3093 -0.9988 3562161 PK04_181319 CC(=CCc1cc(/C=C/2\OC(=O)C(=C2O)c3cc4CCC(C)(C)Oc4cc3O)ccc1O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2181 P24 compound treatment -0.558 -0.57 -0.49 0.902 0.771 0.43 -0.026 -0.0329134766649187 -0.0322431120580422 -0.0539 -0.0831 3562163 PK04_181320 COc1ccc(C[n+]2ccc(C)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A01 compound treatment -0.636 -0.648 -0.55 0.13 -8.15E-4 0.0 -0.211 -0.217913476664919 -0.213475128094065 -0.4434 -0.7468 3188923 BCB03_000640 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A02 compound treatment -0.8 -0.812 -0.69 0.333 0.202 0.11 0.0 -0.00691347666491874 -0.00677266656108768 -0.3402 -0.4838 3563114 BCB03_000641 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)c3ccccc3C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A03 compound treatment 0.231 0.219 0.19 0.407 0.276 0.15 -0.619 -0.625913476664919 -0.613165195892428 -0.1577 -0.2393 3071127 BCB03_000642 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A04 compound treatment -0.259 -0.271 -0.23 -0.2 -0.331 -0.18 -0.636 -0.642913476664919 -0.62981894871736 -0.6029 -0.8668 3563115 BCB03_000643 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A05 compound treatment 0.037 0.0251 0.02 -0.323 -0.454 -0.25 -0.174 -0.180913476664919 -0.17722872488686 -0.2347 -0.7624 3071425 BCB03_000644 CCCC[C@@H](O)C1=C(C)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A06 compound treatment -0.565 -0.577 -0.49 0.286 0.155 0.09 -0.182 -0.188913476664919 -0.185065785039769 -0.3421 -0.6409 3563116 BCB03_000645 COc1ccc(CN/2C(C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A07 compound treatment -0.458 -0.47 -0.4 0.038 -0.0928 -0.05 0.2 0.193086523335081 0.18915383726164 -0.1524 -0.3409 3215868 BCB03_000646 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A08 compound treatment -0.061 -0.0729 -0.06 -0.182 -0.313 -0.17 -0.155 -0.161913476664919 -0.158615707023701 -0.2274 -0.9366 3563118 BCB03_000647 COc1ccc(CN2CCc3ccccc3C2C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A09 compound treatment -0.296 -0.308 -0.26 0.125 -0.00581 0.0 -1.125 -1.13191347666492 -1.10885925056393 -0.794 -0.6967 3215866 BCB03_000648 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A10 compound treatment 0.414 0.402 0.34 -0.133 -0.264 -0.15 0.087 0.0800865233350813 0.0784553626017987 0.1596 0.4183 3563119 BCB03_000649 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)c3ccccc3C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A11 compound treatment -0.235 -0.247 -0.21 0.324 0.193 0.11 -0.75 -0.756913476664919 -0.741497055896315 -0.4883 -0.6274 3070999 BCB03_000650 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A12 compound treatment 0.235 0.223 0.19 0.276 0.145 0.08 -0.556 -0.562913476664919 -0.551448347188269 -0.1619 -0.2749 3563120 BCB03_000651 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C=C)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A13 mock treatment 0.045 0.0331 0.03 -0.208 -0.339 -0.19 0.105 0.0980865233350812 0.0960887479458441 -0.0363 -0.1708 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A14 mock treatment 0.16 0.148 0.13 0.28 0.149 0.08 0.0 -0.00691347666491874 -0.00677266656108768 0.1168 0.7722 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A15 compound treatment -0.63 -0.642 -0.55 0.0 -0.131 -0.07 0.19 0.183086523335081 0.179357512070503 -0.2551 -0.4383 3071000 BCB03_000652 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)CCc3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A16 compound treatment -0.655 -0.667 -0.57 0.0 -0.131 -0.07 -0.591 -0.597913476664919 -0.585735485357247 -0.7091 -0.8641 3563121 BCB03_000653 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A17 compound treatment -0.571 -0.583 -0.5 -1.357 -1.49 -0.82 0.083 0.0760865233350813 0.0745368325253441 -0.7194 -0.746 3188676 BCB03_000654 CCCC[C@@H](O)C1=C(C)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A18 compound treatment 0.304 0.292 0.25 -0.37 -0.501 -0.28 0.476 0.469086523335081 0.459532412537003 0.2497 0.422 3563123 BCB03_000655 COc1ccc(CN2CCc3ccccc3C2C=C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A19 compound treatment -0.69 -0.702 -0.6 -0.3 -0.431 -0.24 -0.56 -0.566913476664919 -0.555366877264724 -0.8046 -0.9448 3188677 BCB03_000656 CCCC[C@@H](O)C1=C(COC)C[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A20 compound treatment -1.231 -1.24 -1.06 -0.25 -0.381 -0.21 -0.68 -0.686913476664919 -0.67292277955836 -1.1236 -0.881 3563124 BCB03_000657 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C3CC3)c4ccccc4C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A21 compound treatment -0.185 -0.197 -0.17 -0.031 -0.162 -0.09 -0.958 -0.964913476664919 -0.945260619871951 -0.6946 -0.7203 3188788 BCB03_000658 CCCC[C@@H](O)C1=C(COc2ccccc2)C[C@@H]3[C@H]([C@H]1CO)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A22 compound treatment -0.222 -0.234 -0.2 -0.276 -0.407 -0.22 -1.455 -1.46191347666492 -1.43213798187143 -1.0721 -0.7326 3563125 BCB03_000659 CCOC(=O)C1=C2C(ON1)N(Cc3ccc(OC)cc3)C(C4CC4)c5ccccc25 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A23 compound treatment -0.588 -0.6 -0.51 -0.2 -0.331 -0.18 -0.72 -0.726913476664919 -0.712108080322906 -0.8128 -0.9067 3071005 BCB03_000660 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 A24 compound treatment 0.641 0.629 0.54 0.231 0.1 0.06 0.192 0.185086523335081 0.18131677710873 0.4472 0.7841 3563121 BCB03_000661 COc1ccc(CN/2C(C=C)c3ccccc3C\C2=N\P(=O)(Oc4ccccc4)Oc5ccccc5)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B01 compound treatment -0.148 -0.16 -0.14 -0.833 -0.964 -0.53 -0.385 -0.391913476664919 -0.383931186419838 -0.6081 -0.9067 3216005 BCB03_000662 CN1C(=O)[C@@H]2C[C@]/3(C)OC[C@H]([C@@H]2C1=O)\C3=C/c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B02 compound treatment -0.13 -0.142 -0.12 0.706 0.575 0.32 -0.35 -0.356913476664919 -0.34964404825086 -0.0884 -0.1812 3614372 BCB03_000663 CCCNc1ncnc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B03 compound treatment -1.207 -1.22 -1.04 -0.36 -0.491 -0.27 -0.607 -0.613913476664919 -0.601409605663065 -1.1056 -0.8963 3216013 BCB03_000664 CN1C(=O)[C@@H]2C[C@]/3(COc4ccccc4)OC[C@H]([C@@H]2C1=O)\C3=C/c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B04 compound treatment -2.226 -2.24 -1.91 -0.969 -1.1 -0.61 -1.5 -1.50691347666492 -1.47622144523154 -2.308 -0.9261 3614373 BCB03_000665 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B05 compound treatment -0.579 -0.591 -0.51 -0.432 -0.563 -0.31 -0.5 -0.506913476664919 -0.496588926117906 -0.758 -0.9797 3614374 BCB03_000666 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCc6cccc(Cl)c6)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B06 compound treatment -0.769 -0.781 -0.67 -0.382 -0.513 -0.28 -0.292 -0.298913476664919 -0.292825362142269 -0.7182 -0.9181 3614376 BCB03_000667 CC(C)(C)OC(=O)NCCOCCOCCNC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B07 compound treatment -1.133 -1.14 -0.98 -0.8 -0.931 -0.51 -0.548 -0.554913476664919 -0.54361128703536 -1.176 -0.9544 3614378 BCB03_000668 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5cccc(COC(=O)NCC#C)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B08 compound treatment -0.6 -0.612 -0.52 -0.034 -0.165 -0.09 -0.179 -0.185913476664919 -0.182126887482429 -0.4598 -0.819 3614380 BCB03_000669 Oc1ccc2ncnc(NCc3ccccc3)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B09 compound treatment -0.571 -0.583 -0.5 0.121 -0.00981 -0.01 -1.357 -1.36391347666492 -1.33613399499829 -1.0623 -0.7449 3614381 BCB03_000670 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B10 compound treatment 0.172 0.16 0.14 0.0 -0.131 -0.07 0.125 0.118086523335081 0.115681398328117 0.1041 0.5386 3614383 BCB03_000671 ONC(=O)/C=C/c1ccc(OCCc2cccs2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B11 compound treatment 0.405 0.393 0.34 -0.216 -0.347 -0.19 -0.292 -0.298913476664919 -0.292825362142269 -0.0856 -0.1765 3614385 BCB03_000672 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B12 compound treatment 0.419 0.407 0.35 0.59 0.459 0.25 0.083 0.0760865233350813 0.0745368325253441 0.3905 0.8933 3614386 BCB03_000673 ONC(=O)/C=C/c1ccc(OCc2ccc-3c(Cc4ccccc43)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B13 mock treatment -0.444 -0.456 -0.39 -0.12 -0.251 -0.14 0.364 0.357086523335081 0.349813570396276 -0.1031 -0.1903 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B14 mock treatment -0.857 -0.869 -0.74 0.07 -0.0608 -0.03 -1.0 -1.00691347666492 -0.986405185674724 -1.0178 -0.8239 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B15 compound treatment -0.788 -0.8 -0.68 -0.097 -0.228 -0.13 -0.429 -0.435913476664919 -0.427035017260838 -0.7141 -0.875 3614388 BCB03_000674 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B16 compound treatment -0.139 -0.151 -0.13 -0.367 -0.498 -0.28 -0.423 -0.429913476664919 -0.421157222146156 -0.4765 -0.9175 3614389 BCB03_000675 ONC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B17 compound treatment -0.971 -0.983 -0.84 0.162 0.0312 0.02 -0.464 -0.470913476664919 -0.461322155429815 -0.7416 -0.7734 3614391 BCB03_000676 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@@H](CO)NC(=O)N[C@@H](Cc7ccccc7)c8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B18 compound treatment 0.08 0.0681 0.06 0.034 -0.0968 -0.05 0.583 0.576086523335081 0.564353092082162 0.3286 0.5766 3614392 BCB03_000677 ONC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B19 compound treatment -0.467 -0.479 -0.41 -0.05 -0.181 -0.1 -0.121 -0.127913476664919 -0.125308201373838 -0.3664 -0.8334 3556401 BCB03_000678 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B20 compound treatment -0.061 -0.0729 -0.06 -0.034 -0.165 -0.09 0.308 0.301086523335081 0.294954149325912 0.0817 0.2595 3614394 BCB03_000679 Nc1cccc(COc2ccc(/C=C/C(=O)NO)cc2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B21 compound treatment -1.034 -1.05 -0.89 -0.317 -0.448 -0.25 -1.515 -1.52191347666492 -1.49091593301825 -1.52 -0.8656 3556405 BCB03_000680 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B22 compound treatment 0.0 -0.0119 -0.01 -0.207 -0.338 -0.19 -0.2 -0.206913476664919 -0.202699170383815 -0.2307 -0.8365 3614396 BCB03_000681 ONC(=O)/C=C/c1ccc(OCCCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B23 compound treatment 0.25 0.238 0.2 0.421 0.29 0.16 -0.167 -0.173913476664919 -0.170371297253065 0.1118 0.3604 3556409 BCB03_000682 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 B24 compound treatment 0.317 0.305 0.26 -0.687 -0.818 -0.45 -1.0 -1.00691347666492 -0.986405185674724 -0.6798 -0.6092 3614398 BCB03_000683 ONC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C01 compound treatment 0.107 0.0951 0.08 0.231 0.1 0.06 -0.038 -0.0449134766649187 -0.0439987022874059 0.0535 0.4966 3188790 BCB03_000684 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C02 compound treatment -0.893 -0.905 -0.77 -0.259 -0.39 -0.22 -0.615 -0.621913476664919 -0.609246665815974 -0.9228 -0.9154 3563126 BCB03_000685 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C)C=C(C)C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C03 compound treatment -0.129 -0.141 -0.12 0.048 -0.0828 -0.05 0.108 0.101086523335081 0.099027645503185 -0.0388 -0.2387 3188791 BCB03_000686 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C04 compound treatment -0.333 -0.345 -0.29 -0.387 -0.518 -0.29 -0.32 -0.326913476664919 -0.320255072677451 -0.5204 -0.9988 3563127 BCB03_000687 COc1ccc(CN/2C(C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C05 compound treatment 0.04 0.0281 0.02 0.459 0.328 0.18 0.205 0.198086523335081 0.194051999857208 0.2306 0.8648 3071437 BCB03_000688 OB1OC(CCc2ccccc2)CC=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C06 compound treatment -0.48 -0.492 -0.42 0.029 -0.102 -0.06 -0.13 -0.136913476664919 -0.13412489404586 -0.3527 -0.7926 3563129 BCB03_000689 COc1ccc(CN2C(C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C07 compound treatment -0.333 -0.345 -0.29 0.029 -0.102 -0.06 -0.148 -0.154913476664919 -0.151758279389906 -0.2904 -0.8632 3071483 BCB03_000690 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C08 compound treatment 2.696 2.68 1.28 -0.088 -0.219 -0.12 2.346 2.33908652333508 1.40264048187412 1.478 0.7773 3563130 BCB03_000691 COc1ccc(CN2CCC(=CC2C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C09 compound treatment 0.0 -0.0119 -0.01 1.706 1.58 0.65 -0.074 -0.0809134766649187 -0.0792654729754967 0.3249 0.4945 3071486 BCB03_000692 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C10 compound treatment -0.522 -0.534 -0.46 -0.92 -1.05 -0.58 -0.41 -0.416913476664919 -0.408421999397678 -0.8346 -0.9888 3563131 BCB03_000693 COC(=O)C1=CN(Cc2ccc(OC)cc2)C(C=C)C=C(C)C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C11 mock treatment 0.071 0.0591 0.05 -0.596 -0.727 -0.4 -0.091 -0.0979134766649187 -0.0959192258004286 -0.2581 -0.6203 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C12 mock treatment 0.1 0.0881 0.08 -0.444 -0.575 -0.32 -0.062 -0.0689134766649187 -0.0675098827461331 -0.1789 -0.5365 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C13 compound treatment -0.174 -0.186 -0.16 -0.24 -0.371 -0.2 -0.16 -0.166913476664919 -0.163513869619269 -0.3045 -0.9931 3188011 BCB03_000694 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C14 compound treatment -0.75 -0.762 -0.65 -0.169 -0.3 -0.17 -0.56 -0.566913476664919 -0.555366877264724 -0.7924 -0.9088 3563132 BCB03_000695 COc1ccc(CN/2C(C=C)C=C(C)C\C2=N\P(=O)(Oc3ccccc3)Oc4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C15 mock treatment -0.656 -0.668 -0.57 -0.25 -0.381 -0.21 -0.107 -0.113913476664919 -0.111593346106247 -0.5156 -0.8333 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C16 mock treatment 0.067 0.0551 0.05 0.306 0.175 0.1 0.36 0.353086523335081 0.345895040319821 0.2828 0.7807 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C17 compound treatment 0.154 0.142 0.12 -0.5 -0.631 -0.35 -0.182 -0.188913476664919 -0.185065785039769 -0.238 -0.5762 3071579 BCB03_000696 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C18 compound treatment -0.696 -0.708 -0.61 -0.294 -0.425 -0.23 -0.292 -0.298913476664919 -0.292825362142269 -0.6541 -0.9184 3563134 BCB03_000697 COc1ccc(CN2C(C=C)C3C4C(C2C=C3C)C(=O)N(C)C4=O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C19 compound treatment -0.345 -0.357 -0.31 -1.0 -1.13 -0.62 -0.846 -0.852913476664919 -0.835541777731224 -1.0194 -0.9377 3070932 BCB03_000698 OCC(NC(=O)OCC1c2ccccc2-c3ccccc13)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C20 compound treatment 0.273 0.261 0.22 0.2 0.0692 0.04 -0.24 -0.246913476664919 -0.24188447114836 0.0113 0.0342 3563135 BCB03_000699 COc1ccc(CN2CCC(=CC2C=C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C21 compound treatment 0.4 0.388 0.33 0.214 0.0832 0.05 -1.0 -1.00691347666492 -0.986405185674724 -0.3513 -0.3373 3188522 BCB03_000700 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C22 compound treatment -0.043 -0.0549 -0.05 -0.464 -0.595 -0.33 -0.762 -0.768913476664919 -0.753252646125678 -0.6518 -0.7917 1025568 BCB03_000701 COc1cc2CCN(C)C(C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C23 compound treatment -0.296 -0.308 -0.26 0.029 -0.102 -0.06 -0.48 -0.486913476664919 -0.476996275735633 -0.4599 -0.8396 3070934 BCB03_000702 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 C24 compound treatment 0.367 0.355 0.3 -0.114 -0.245 -0.14 -0.517 -0.523913476664919 -0.513242678942837 -0.1991 -0.3256 3563136 BCB03_000703 COc1cc2CCN(C)C(C=C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D01 compound treatment -0.806 -0.818 -0.7 -0.515 -0.646 -0.36 -1.25 -1.25691347666492 -1.23131331545313 -1.3207 -0.9044 3556407 BCB03_000704 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D02 compound treatment 0.2 0.188 0.16 0.12 -0.0108 -0.01 0.042 0.0350865233350813 0.034371899241685 0.1093 0.6638 3614403 BCB03_000705 ONC(=O)/C=C/c1ccc(OCCn2c3ccccc3c4ccccc24)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D03 compound treatment -1.548 -1.56 -1.33 0.735 0.604 0.33 -0.861 -0.867913476664919 -0.850236265517928 -1.0682 -0.6608 3556412 BCB03_000706 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D04 compound treatment 0.171 0.159 0.14 0.026 -0.105 -0.06 -0.04 -0.0469134766649187 -0.0459579673256331 0.0186 0.12 3614405 BCB03_000707 Cc1cccc(Cl)c1NC(=O)C2=CC=C(Cl)C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D05 compound treatment -1.333 -1.34 -1.15 -0.447 -0.578 -0.32 -1.724 -1.73091347666492 -1.695659129513 -1.8273 -0.8812 3614406 BCB03_000708 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D06 compound treatment -1.321 -1.33 -1.14 0.03 -0.101 -0.06 -0.036 -0.0429134766649187 -0.0420394372491786 -0.7145 -0.6257 3614408 BCB03_000709 COc1ccc(CN(C(=O)C2=CC=C(Cl)C2)c3c(C)cccc3Cl)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D07 compound treatment -1.448 -1.46 -1.25 -0.435 -0.566 -0.31 -1.296 -1.30291347666492 -1.27637641133236 -1.6382 -0.9038 3614409 BCB03_000710 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D08 compound treatment 0.375 0.363 0.31 0.444 0.313 0.17 -1.045 -1.05191347666492 -1.03048864903484 -0.3158 -0.2897 3614410 BCB03_000711 COc1ccc(CN(C(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3)c4c(C)cccc4Cl)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D09 compound treatment -1.143 -1.15 -0.99 -2.0 -2.13 -1.18 -0.812 -0.818913476664919 -0.80223427208136 -1.7132 -0.9882 3614411 BCB03_000712 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D10 compound treatment 0.808 0.796 0.68 0.594 0.463 0.26 -0.553 -0.559913476664919 -0.548509449630928 0.2241 0.2461 3614412 BCB03_000713 Cc1cccc(Cl)c1NC(=O)C2=CC=C(C2)Nc3cc(Cl)nc(C)n3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D11 mock treatment -0.655 -0.667 -0.57 0.132 0.00119 0.0 -0.364 -0.370913476664919 -0.363358903518451 -0.5386 -0.7966 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D12 mock treatment -0.114 -0.126 -0.11 -1.029 -1.16 -0.64 -0.325 -0.331913476664919 -0.325153235273019 -0.6199 -0.853 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D13 compound treatment -1.947 -1.96 -1.67 8.027 7.9 1.04 -0.182 -0.188913476664919 -0.185065785039769 -0.473 -0.2388 3614413 BCB03_000714 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC(=O)c6oc(CC[C@H](CO)NC(=O)N[C@@H](Cc7ccccc7)C(=O)NCc8cn(C[C@H](Cc9ccccc9)NC2=O)nn8)c(C(=O)OC)c6C(=O)OC)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D14 compound treatment -1.444 -1.46 -1.24 -1.556 -1.69 -0.93 -0.455 -0.461913476664919 -0.452505462757792 -1.5182 -0.9373 3614414 BCB03_000715 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D15 mock treatment -0.25 -0.262 -0.22 0.25 0.119 0.07 -0.1 -0.106913476664919 -0.104735918472451 -0.1517 -0.5931 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D16 mock treatment -0.4 -0.412 -0.35 0.282 0.151 0.08 -0.08 -0.0869134766649187 -0.0851432680901786 -0.2043 -0.5493 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D17 compound treatment -1.25 -1.26 -1.08 -0.548 -0.679 -0.38 -1.407 -1.41391347666492 -1.38511562095397 -1.6392 -0.913 3556423 BCB03_000716 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D18 compound treatment -1.32 -1.33 -1.14 -0.943 -1.07 -0.59 -0.5 -0.506913476664919 -0.496588926117906 -1.2868 -0.9346 3614415 BCB03_000717 COC(=O)C1(CCCC1)C2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)CCO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D19 compound treatment -1.552 -1.56 -1.34 -0.028 -0.159 -0.09 -1.12 -1.12691347666492 -1.10396108796836 -1.4601 -0.8409 3556419 BCB03_000718 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D20 compound treatment -0.391 -0.403 -0.34 0.3 0.169 0.09 -0.2 -0.206913476664919 -0.202699170383815 -0.2619 -0.6381 3614418 BCB03_000719 Cn1c(=O)n2[C@H]3[C@@H]4[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc5ccccc5)N4CC3=C[C@@H](C6CC6)n2c1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D21 compound treatment -0.548 -0.56 -0.48 -1.472 -1.6 -0.89 -0.844 -0.850913476664919 -0.833582512692996 -1.2691 -0.9709 3614420 BCB03_000720 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D22 compound treatment -0.042 -0.0539 -0.05 -0.389 -0.52 -0.29 -0.656 -0.662913476664919 -0.649411599099633 -0.5674 -0.7973 3614421 BCB03_000721 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CCCC=C[C@H]4[C@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D23 compound treatment -0.833 -0.845 -0.72 0.027 -0.104 -0.06 -0.129 -0.135913476664919 -0.133145261526747 -0.5271 -0.7153 3614424 BCB03_000722 COC(=O)c1cn(CC(=O)N2CCC3(CC2)N(CNC3=O)c4ccccc4)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 D24 compound treatment -0.55 -0.562 -0.48 -0.902 -1.03 -0.57 -0.278 -0.284913476664919 -0.279110506874679 -0.7681 -0.9642 3614425 BCB03_000723 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E01 mock treatment -0.077 -0.0889 -0.08 0.429 0.298 0.16 0.056 0.0490865233350813 0.0480867545092759 0.079 0.421 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E02 mock treatment -0.407 -0.419 -0.36 -0.3 -0.431 -0.24 -0.857 -0.863913476664919 -0.846317735441474 -0.8329 -0.8773 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E03 compound treatment -0.88 -0.892 -0.76 -0.138 -0.269 -0.15 -0.227 -0.233913476664919 -0.229149248399883 -0.6584 -0.8128 3070935 BCB03_000724 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E04 compound treatment -0.033 -0.0449 -0.04 -0.583 -0.714 -0.39 -0.647 -0.653913476664919 -0.64059490642761 -0.6198 -0.8227 3563137 BCB03_000725 COc1cc2CCN(C)C(C3CC3)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E05 compound treatment -0.039 -0.0509 -0.04 -1.111 -1.24 -0.69 0.435 0.428086523335081 0.419367479253344 -0.1792 -0.2225 3070936 BCB03_000726 C/C(=N\O)/C(=O)NCCCCCNC(=O)OCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E06 compound treatment -0.6 -0.612 -0.52 0.273 0.142 0.08 -0.45 -0.456913476664919 -0.447607300162224 -0.5151 -0.7433 3563138 BCB03_000727 COCC#CC1N(C)CCc2cc(OC)c(OC)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E07 compound treatment -0.074 -0.0859 -0.07 0.031 -0.0998 -0.06 -0.28 -0.286913476664919 -0.281069771912906 -0.2365 -0.7999 3070944 BCB03_000728 O/N=C(\Cc1ccccc1)/C(=O)NCCCCCNC(=O)OCc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E08 compound treatment -0.185 -0.197 -0.17 -0.552 -0.683 -0.38 -0.429 -0.435913476664919 -0.427035017260838 -0.5616 -0.9451 3562035 BCB03_000729 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E09 mock treatment -0.2 -0.212 -0.18 -0.121 -0.252 -0.14 -0.308 -0.314913476664919 -0.308499482448088 -0.3631 -0.9458 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E10 mock treatment -0.182 -0.194 -0.17 0.429 0.298 0.16 0.048 0.0410865233350813 0.0402496943563668 0.0227 0.0956 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E11 compound treatment -1.129 -1.14 -0.98 -0.375 -0.506 -0.28 -0.5 -0.506913476664919 -0.496588926117906 -1.0113 -0.8951 3188539 BCB03_000730 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E12 compound treatment -0.862 -0.874 -0.75 -0.909 -1.04 -0.57 -0.333 -0.339913476664919 -0.332990295425929 -0.9554 -0.9557 3563139 BCB03_000731 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E13 compound treatment -0.652 -0.664 -0.57 -0.107 -0.238 -0.13 -0.625 -0.631913476664919 -0.61904299100711 -0.761 -0.8952 3188540 BCB03_000732 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E14 compound treatment -1.12 -1.13 -0.97 -0.333 -0.464 -0.26 -0.818 -0.824913476664919 -0.808112067196042 -1.1733 -0.9119 3563140 BCB03_000733 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C=C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E15 compound treatment 0.0 -0.0119 -0.01 -0.731 -0.862 -0.48 -0.158 -0.164913476664919 -0.161554604581042 -0.3741 -0.7437 3188541 BCB03_000734 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E16 compound treatment -0.519 -0.531 -0.45 0.25 0.119 0.07 -1.118 -1.12491347666492 -1.10200182293013 -0.8603 -0.7207 3563141 BCB03_000735 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C4CC4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E17 mock treatment -0.038 -0.0499 -0.04 -0.152 -0.283 -0.16 -0.12 -0.126913476664919 -0.124328568854724 -0.1866 -0.9139 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E18 mock treatment -0.182 -0.194 -0.17 -0.667 -0.798 -0.44 -0.136 -0.142913476664919 -0.140002689160542 -0.4311 -0.8773 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E19 compound treatment -0.733 -0.745 -0.64 0.065 -0.0658 -0.04 -0.346 -0.352913476664919 -0.345725518174406 -0.5883 -0.8108 3070947 BCB03_000736 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E20 compound treatment -0.414 -0.426 -0.36 0.767 0.636 0.35 -0.308 -0.314913476664919 -0.308499482448088 -0.1854 -0.3127 3563142 BCB03_000737 COCC#CC1N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E21 compound treatment -1.37 -1.38 -1.18 -1.161 -1.29 -0.71 0.29 0.283086523335081 0.277320763981867 -0.9343 -0.6635 3188544 BCB03_000738 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccc(O)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E22 compound treatment -0.909 -0.921 -0.79 -0.042 -0.173 -0.1 -0.944 -0.950913476664919 -0.93154576460436 -1.0476 -0.8562 3563143 BCB03_000739 COc1cc2CCN(C)C(C)(C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E23 compound treatment -1.241 -1.25 -1.07 -0.714 -0.845 -0.47 -0.217 -0.223913476664919 -0.219352923208747 -1.0147 -0.8534 3188657 BCB03_000740 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5cccc(c5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 E24 compound treatment -0.4 -0.412 -0.35 -0.387 -0.518 -0.29 -0.526 -0.532913476664919 -0.52205937161486 -0.67 -0.9686 3563144 BCB03_000741 COc1cc2CCN(C)C(C)(C=C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F01 mock treatment 0.44 0.428 0.37 0.067 -0.0638 -0.04 0.333 0.326086523335081 0.319444962303753 0.3754 0.7707 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F02 mock treatment -0.16 -0.172 -0.15 0.059 -0.0718 -0.04 -0.583 -0.589913476664919 -0.577898425204337 -0.4414 -0.7386 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F03 compound treatment -1.364 -1.38 -1.18 -0.083 -0.214 -0.12 0.304 0.297086523335081 0.291035619249458 -0.5794 -0.4758 3614432 BCB03_000742 COC(=O)c1cn(C[C@@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F04 compound treatment -0.816 -0.828 -0.71 -0.07 -0.201 -0.11 -1.077 -1.08391347666492 -1.06183688964647 -1.0858 -0.8476 3614434 BCB03_000743 COC(=O)[C@H](Cc1ccccc1)N[C@H](/C=C/C2CC2)[C@@H](O)CCN=[N+]=[N-] 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F05 compound treatment 0.393 0.381 0.33 -0.053 -0.184 -0.1 0.4 0.393086523335081 0.385080341084367 0.3518 0.6837 3614437 BCB03_000744 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)c3ccccc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F06 compound treatment -0.625 -0.637 -0.54 -0.6 -0.731 -0.4 -0.167 -0.173913476664919 -0.170371297253065 -0.646 -0.924 3614440 BCB03_000745 [N-]=[N+]=NCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(CC#C)[C@@H]1/C=C/C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F07 compound treatment -0.321 -0.333 -0.28 -1.029 -1.16 -0.64 -0.25 -0.256913476664919 -0.251680796339497 -0.6797 -0.9122 3614442 BCB03_000746 COC(=O)c1cn(CCCNC(=S)Nc2ccc(cc2)[N+](=O)[O-])nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F08 compound treatment -0.917 -0.929 -0.79 -0.806 -0.937 -0.52 -1.174 -1.18091347666492 -1.1568612440005 -1.4254 -0.953 3614443 BCB03_000747 C=C/C=C/[C@H]1[C@@H]2[C@H](CCN=[N+]=[N-])OC(=O)[C@H](Cc3ccccc3)N2CC1=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F09 mock treatment 0.0 -0.0119 -0.01 -0.104 -0.235 -0.13 -0.059 -0.0659134766649187 -0.0645709851887922 -0.1181 -0.8125 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F10 mock treatment 0.154 0.142 0.12 0.034 -0.0968 -0.05 0.042 0.0350865233350813 0.034371899241685 0.0591 0.431 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F11 compound treatment 0.132 0.12 0.1 0.513 0.382 0.21 -0.111 -0.117913476664919 -0.115511876182701 0.1146 0.4377 3614446 BCB03_000748 COC(=O)c1cn(CCCNC(=O)Nc2ccccc2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F12 compound treatment 0.279 0.267 0.23 0.516 0.385 0.21 0.308 0.301086523335081 0.294954149325912 0.4251 0.9896 3614447 BCB03_000749 COC(=O)[C@H](Cc1ccccc1)N2C[C@](C)(OC(C)C)O[C@@H](CCN=[N+]=[N-])[C@H]2/C=C/C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F13 compound treatment -0.893 -0.905 -0.77 0.206 0.0752 0.04 -0.682 -0.688913476664919 -0.674882044596587 -0.8124 -0.7906 3614451 BCB03_000750 COC(=O)c1cn(CCNC(=O)Nc2ccccc2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F14 compound treatment 0.2 0.188 0.16 -0.105 -0.236 -0.13 0.28 0.273086523335081 0.26752443879073 0.1721 0.5087 3614452 BCB03_000751 COC(=O)C1(CCCC1)C2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)CCO)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F15 compound treatment -0.711 -0.723 -0.62 -0.2 -0.331 -0.18 0.556 0.549086523335081 0.537903014066094 -0.1519 -0.1809 3614455 BCB03_000752 COC(=O)c1cn(CCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F16 compound treatment -1.152 -1.16 -1.0 -1.294 -1.42 -0.79 -1.167 -1.17391347666492 -1.1500038163667 -1.6931 -0.9886 3614458 BCB03_000753 OCC[C@@H]1OC(=O)C2(CCCC2)N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@H]13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F17 mock treatment 0.033 0.0211 0.02 -0.312 -0.443 -0.24 -0.417 -0.423913476664919 -0.415279427031474 -0.3706 -0.7683 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F18 mock treatment -0.64 -0.652 -0.56 0.276 0.145 0.08 0.083 0.0760865233350813 0.0745368325253441 -0.2325 -0.4092 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F19 compound treatment -0.913 -0.925 -0.79 -0.088 -0.219 -0.12 -1.185 -1.19191347666492 -1.16763720171075 -1.2005 -0.8482 3614462 BCB03_000754 COC(=O)c1cn(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F20 compound treatment -0.636 -0.648 -0.55 -0.28 -0.411 -0.23 -0.44 -0.446913476664919 -0.437810974971088 -0.7037 -0.9488 3563105 BCB03_000755 COC(=O)C1=CN(C)C(C=C)c2ccccc2C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F21 compound treatment -0.6 -0.612 -0.52 0.026 -0.105 -0.06 -0.1 -0.106913476664919 -0.104735918472451 -0.396 -0.7378 3614464 BCB03_000756 COC(=O)c1cn(CCNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F22 compound treatment 0.04 0.0281 0.02 -0.103 -0.234 -0.13 0.0 -0.00691347666491874 -0.00677266656108768 -0.0646 -0.491 3563108 BCB03_000757 COC(=O)C1=CN(C)C(C2CC2)c3ccccc3C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F23 compound treatment 0.415 0.403 0.34 0.353 0.222 0.12 -0.167 -0.173913476664919 -0.170371297253065 0.1715 0.425 3614467 BCB03_000758 COC(=O)c1cn(C[C@@H]2CCCN2S(=O)(=O)c3ccc(C)cc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 F24 compound treatment -0.667 -0.679 -0.58 -0.553 -0.684 -0.38 0.038 0.0310865233350813 0.0304533691652305 -0.5357 -0.7727 3188926 BCB03_000759 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(nc5)C(F)(F)F)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G01 compound treatment -0.214 -0.226 -0.19 0.778 0.647 0.36 -0.125 -0.131913476664919 -0.129226731450292 0.0204 0.0478 3188658 BCB03_000760 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(Br)cc4)c5ccc(cc5)C(=O)OC(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G02 compound treatment -0.429 -0.441 -0.38 0.583 0.452 0.25 -0.5 -0.506913476664919 -0.496588926117906 -0.3601 -0.5361 3563145 BCB03_000761 COCC#CC1(C)N(C)CCc2cc(OC)c(OC)cc21 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G03 mock treatment -0.562 -0.574 -0.49 0.514 0.383 0.21 -0.231 -0.237913476664919 -0.233067778476338 -0.2956 -0.507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G04 mock treatment 0.226 0.214 0.18 0.121 -0.00981 -0.01 -0.04 -0.0469134766649187 -0.0459579673256331 0.076 0.4027 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G05 compound treatment -0.385 -0.397 -0.34 -0.139 -0.27 -0.15 -1.2 -1.20691347666492 -1.18233168949745 -0.9646 -0.7785 3188659 BCB03_000762 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4cccc(NC(=O)OCC5c6ccccc6-c7ccccc57)c4)c8ccc(I)cc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G06 compound treatment -0.955 -0.967 -0.83 -0.865 -0.996 -0.55 -0.208 -0.214913476664919 -0.210536230536724 -0.9166 -0.9029 3563146 BCB03_000763 COc1ccc(C[N+]2=C(C)c3cc(OC)c(OC)cc3CC2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G07 compound treatment -0.161 -0.173 -0.15 -0.842 -0.973 -0.54 -0.962 -0.968913476664919 -0.949179149948405 -0.9437 -0.8573 3188672 BCB03_000764 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccc(OC(=O)OC(C)(C)C)cc4)c5ccc(I)cc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G08 compound treatment 0.059 0.0471 0.04 0.074 -0.0568 -0.03 0.158 0.151086523335081 0.148009271458867 0.0906 0.5786 3563147 BCB03_000765 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G09 compound treatment -0.926 -0.938 -0.8 -0.613 -0.744 -0.41 -0.517 -0.523913476664919 -0.513242678942837 -0.9967 -0.961 3188673 BCB03_000766 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G10 compound treatment -0.111 -0.123 -0.11 -0.521 -0.652 -0.36 0.083 0.0760865233350813 0.0745368325253441 -0.2256 -0.5897 3563148 BCB03_000767 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C=C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G11 compound treatment -0.9 -0.912 -0.78 -0.275 -0.406 -0.22 0.08 0.0730865233350813 0.0715979349680032 -0.5383 -0.6609 3188674 BCB03_000768 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G12 compound treatment -0.862 -0.874 -0.75 -0.684 -0.815 -0.45 -0.029 -0.0359134766649187 -0.0351820096153831 -0.7117 -0.8151 3563149 BCB03_000769 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2(C)C4CC4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G13 compound treatment 0.174 0.162 0.14 0.556 0.425 0.23 0.208 0.201086523335081 0.196990897414549 0.3294 0.979 3188675 BCB03_000770 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G14 compound treatment -1.269 -1.28 -1.1 -0.357 -0.488 -0.27 -0.714 -0.720913476664919 -0.706230285208224 -1.1957 -0.8985 3563150 BCB03_000771 COCC#CC1(C)N(Cc2ccc(OC)cc2)CCc3cc(OC)c(OC)cc31 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G15 compound treatment -0.633 -0.645 -0.55 -0.737 -0.868 -0.48 0.04 0.0330865233350813 0.0324126342034578 -0.5765 -0.7881 3071001 BCB03_000772 COC(=O)[C@@H]1N[C@H]2[C@@H](COc3ccccc23)[C@@H]1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G16 compound treatment -0.5 -0.512 -0.44 -0.187 -0.318 -0.18 -0.091 -0.0979134766649187 -0.0959192258004286 -0.4095 -0.8508 3563151 BCB03_000773 COc1cc2CC(C)N(C)C(C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G17 compound treatment 0.276 0.264 0.23 0.389 0.258 0.14 -0.154 -0.160913476664919 -0.157636074504588 0.1218 0.3925 3071002 BCB03_000774 OCC1CC(=NO1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G18 compound treatment -0.208 -0.22 -0.19 -0.161 -0.292 -0.16 -0.261 -0.267913476664919 -0.262456754049747 -0.3532 -0.9787 3563152 BCB03_000775 COc1cc2CC(C)N(C)C(C=C)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G19 mock treatment 0.222 0.21 0.18 0.226 0.0952 0.05 0.6 0.593086523335081 0.581006844907094 0.4696 0.7692 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G20 mock treatment 0.438 0.426 0.36 0.333 0.202 0.11 -1.3 -1.30691347666492 -1.28029494140881 -0.4643 -0.3476 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G21 compound treatment 0.323 0.311 0.27 0.0 -0.131 -0.07 -0.437 -0.443913476664919 -0.434872077413747 -0.1392 -0.2704 3071004 BCB03_000776 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G22 compound treatment 0.6 0.588 0.5 -0.5 -0.631 -0.35 -0.292 -0.298913476664919 -0.292825362142269 -0.08 -0.1179 3563153 BCB03_000777 COc1cc2CC(C)N(C)C(C3CC3)c2cc1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G23 compound treatment -0.231 -0.243 -0.21 -0.529 -0.66 -0.36 -0.533 -0.539913476664919 -0.528916799248656 -0.6358 -0.9417 3414065 BCB03_000778 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 G24 compound treatment -0.276 -0.288 -0.25 -0.703 -0.834 -0.46 -0.633 -0.639913476664919 -0.626880051160019 -0.7701 -0.9437 3563154 BCB03_000779 COCC#CC1N(C)C(C)Cc2cc(OC)c(OC)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H01 compound treatment -0.667 -0.679 -0.58 -0.312 -0.443 -0.24 -1.308 -1.31491347666492 -1.28813200156172 -1.2201 -0.8509 3614478 BCB03_000780 COC(=O)c1cn(CC(=O)N2CCN(C)CC2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H02 compound treatment -0.5 -0.512 -0.44 -0.531 -0.662 -0.37 -0.308 -0.314913476664919 -0.308499482448088 -0.642 -0.99 3061928 BCB03_000781 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H03 mock treatment -0.03 -0.0419 -0.04 -0.212 -0.343 -0.19 0.161 0.154086523335081 0.150948169016208 -0.0429 -0.1752 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H04 mock treatment -1.63 -1.64 -1.4 -0.233 -0.364 -0.2 -0.966 -0.972913476664919 -0.95309768002486 -1.4769 -0.8643 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H05 compound treatment -0.065 -0.0769 -0.07 0.25 0.119 0.07 0.0 -0.00691347666491874 -0.00677266656108768 -0.0038 -0.0411 3614479 BCB03_000782 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn2cc(nn2)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H06 compound treatment -0.593 -0.605 -0.52 -1.806 -1.94 -1.07 -0.107 -0.113913476664919 -0.111593346106247 -0.981 -0.8216 3614483 BCB03_000783 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H07 compound treatment 3.394 3.38 1.37 2.235 2.1 0.73 4.414 4.40708652333508 1.67355055582336 2.1796 0.955 3614485 BCB03_000784 COC(=O)[C@@H](NC(=O)Cn1cc(nn1)C(=O)OC)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H08 mock treatment -0.519 -0.531 -0.45 0.313 0.182 0.1 -0.1 -0.106913476664919 -0.104735918472451 -0.2644 -0.5548 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H09 compound treatment 3.289 3.28 1.36 1.705 1.57 0.65 4.333 4.32608652333508 1.6664678799513 2.1208 0.9449 3614488 BCB03_000785 CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn3cc(nn3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H10 mock treatment -0.4 -0.412 -0.35 -0.182 -0.313 -0.17 0.229 0.222086523335081 0.217563180315935 -0.1775 -0.3957 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H11 compound treatment 0.162 0.15 0.13 -0.522 -0.653 -0.36 -0.974 -0.980913476664919 -0.960934740177769 -0.689 -0.666 3614492 BCB03_000786 COC(=O)c1cn(nn1)c2cccc(N)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H12 mock treatment 0.289 0.277 0.24 0.083 -0.0478 -0.03 -0.562 -0.568913476664919 -0.557326142302951 -0.2002 -0.3303 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H13 compound treatment -0.296 -0.308 -0.26 0.226 0.0952 0.05 -0.219 -0.225913476664919 -0.221312188246974 -0.2494 -0.7168 3614494 BCB03_000787 COC(=O)c1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H14 mock treatment -0.036 -0.0479 -0.04 0.024 -0.107 -0.06 -0.125 -0.131913476664919 -0.129226731450292 -0.1323 -0.895 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H15 compound treatment -0.633 -0.645 -0.55 -0.258 -0.389 -0.21 0.419 0.412086523335081 0.403693358947526 -0.2093 -0.2922 3614495 BCB03_000788 COC(=O)c1cn(CC(=O)N2CCOCC2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H16 mock treatment -0.357 -0.369 -0.32 -0.161 -0.292 -0.16 -0.533 -0.539913476664919 -0.528916799248656 -0.5806 -0.912 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H17 compound treatment -0.932 -0.944 -0.81 0.163 0.0322 0.02 -0.853 -0.859913476664919 -0.842399205365019 -0.9421 -0.8074 3614498 BCB03_000789 COC(=O)c1cn(CC(=O)Nc2ccc(OC)c(OC)c2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H18 mock treatment -0.296 -0.308 -0.26 -0.281 -0.412 -0.23 0.03 0.0230865233350813 0.0226163090123214 -0.2703 -0.7752 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H19 mock treatment -0.08 -0.0919 -0.08 0.094 -0.0368 -0.02 0.115 0.108086523335081 0.10588507313698 0.004 0.0302 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H20 mock treatment 0.036 0.0241 0.02 -0.375 -0.506 -0.28 -0.1 -0.106913476664919 -0.104735918472451 -0.2099 -0.7016 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H21 compound treatment 0.074 0.0621 0.05 0.045 -0.0858 -0.05 0.0 -0.00691347666491874 -0.00677266656108768 -6.0E-4 -0.0086 3614499 BCB03_000790 COC(=O)c1cn(CC(=O)Nc2cc(OC)ccc2OC)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H22 mock treatment -0.333 -0.345 -0.29 0.033 -0.0978 -0.05 0.0 -0.00691347666491874 -0.00677266656108768 -0.2054 -0.6849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H23 compound treatment -0.385 -0.397 -0.34 -1.6 -1.73 -0.96 -0.442 -0.448913476664919 -0.439770240009315 -1.0021 -0.9059 3614501 BCB03_000791 COC(=O)c1cn(CC(=O)Nc2nccs2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 H24 mock treatment -0.806 -0.818 -0.7 0.224 0.0932 0.05 -0.231 -0.237913476664919 -0.233067778476338 -0.5086 -0.6883 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I01 compound treatment 0.292 0.28 0.24 0.25 0.119 0.07 -0.368 -0.374913476664919 -0.367277433594906 -0.0357 -0.0806 3071008 BCB03_000792 CC[C@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(CCC3=C2CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)C1(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I02 compound treatment -0.32 -0.332 -0.28 -0.444 -0.575 -0.32 -0.714 -0.720913476664919 -0.706230285208224 -0.755 -0.9154 3563155 BCB03_000793 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I03 compound treatment 0.214 0.202 0.17 0.069 -0.0618 -0.03 -0.65 -0.656913476664919 -0.643533803984951 -0.2915 -0.4369 3188792 BCB03_000794 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)CCl)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I04 compound treatment -1.129 -1.14 -0.98 -0.464 -0.595 -0.33 -0.579 -0.585913476664919 -0.573979895127883 -1.0844 -0.92 3563156 BCB03_000795 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I05 mock treatment -0.115 -0.127 -0.11 -0.281 -0.412 -0.23 -0.435 -0.441913476664919 -0.432912812375519 -0.444 -0.8862 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I06 mock treatment -0.08 -0.0919 -0.08 0.2 0.0692 0.04 0.227 0.220086523335081 0.215603915277708 0.1012 0.435 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I07 compound treatment -0.037 -0.0489 -0.04 -0.9 -1.03 -0.57 0.0 -0.00691347666491874 -0.00677266656108768 -0.3569 -0.6248 3188805 BCB03_000796 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)C(C)(C)C)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I08 compound treatment 0.357 0.345 0.3 0.226 0.0952 0.05 -0.28 -0.286913476664919 -0.281069771912906 0.0385 0.0936 3563157 BCB03_000797 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C=C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I09 compound treatment -0.172 -0.184 -0.16 -0.548 -0.679 -0.38 -0.037 -0.0439134766649187 -0.0430190697682922 -0.3322 -0.8122 3188806 BCB03_000798 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I10 compound treatment 0.182 0.17 0.15 0.231 0.1 0.06 0.19 0.183086523335081 0.179357512070503 0.2195 0.9243 3563158 BCB03_000799 COc1ccc(CN2C(C)Cc3cc(OC)c(OC)cc3C2C4CC4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I11 compound treatment 0.25 0.238 0.2 0.486 0.355 0.2 -0.417 -0.423913476664919 -0.415279427031474 -0.0089 -0.0177 3188807 BCB03_000800 COc1ccc(cc1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I12 compound treatment 0.361 0.349 0.3 -0.357 -0.488 -0.27 0.095 0.0880865233350813 0.0862924227547077 0.0665 0.1617 3563159 BCB03_000801 COCC#CC1N(Cc2ccc(OC)cc2)C(C)Cc3cc(OC)c(OC)cc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I13 compound treatment 0.3 0.288 0.25 -0.207 -0.338 -0.19 -0.048 -0.0549134766649187 -0.0537950274785422 0.0034 0.0108 3071124 BCB03_000802 COc1cccc(c1)C(=O)O[C@H]2CC[C@@]3(C)C(CCC4=C3CC[C@]5(C)[C@H](CC[C@@]45C)[C@H](C)CCCC(C)C)C2(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I14 compound treatment 0.074 0.0621 0.05 0.0 -0.131 -0.07 -0.238 -0.244913476664919 -0.239925206110133 -0.1496 -0.584 3614506 BCB03_000803 CCCCOc1ccc(/C=C/C(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I15 compound treatment 0.074 0.0621 0.05 -0.037 -0.168 -0.09 0.2 0.193086523335081 0.18915383726164 0.0863 0.3974 3188924 BCB03_000804 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I16 compound treatment -0.206 -0.218 -0.19 -0.848 -0.979 -0.54 -0.545 -0.551913476664919 -0.540672389478019 -0.732 -0.9299 3614510 BCB03_000805 ONC(=O)/C=C/c1ccc(OC2CCCCC2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I17 compound treatment 0.07 0.0581 0.05 0.241 0.11 0.06 -0.261 -0.267913476664919 -0.262456754049747 -0.0877 -0.32 3188925 BCB03_000806 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](OC(=O)c5ccc(N)cc5)C(C)(C)C4CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I18 compound treatment -0.308 -0.32 -0.27 -0.133 -0.264 -0.15 -0.045 -0.0519134766649187 -0.0508561299212013 -0.2714 -0.8642 3614513 BCB03_000807 COc1ccc(/C=C/C(=O)NO)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I19 compound treatment -0.074 -0.0859 -0.07 -0.333 -0.464 -0.26 0.0 -0.00691347666491874 -0.00677266656108768 -0.1943 -0.7284 3614517 BCB03_000808 COC(=O)[C@H](Cc1ccccc1)N(CC#C)O[C@@H](/C=C/[C@@H](O)Cc2ccccc2)C3CC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I20 compound treatment 0.037 0.0251 0.02 -0.355 -0.486 -0.27 -0.346 -0.352913476664919 -0.345725518174406 -0.3422 -0.7808 3614521 BCB03_000809 ONC(=O)/C=C/c1ccc(O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I21 mock treatment 0.069 0.0571 0.05 -0.964 -1.09 -0.61 -0.154 -0.160913476664919 -0.157636074504588 -0.4121 -0.6571 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I22 mock treatment -0.098 -0.11 -0.09 0.241 0.11 0.06 -0.182 -0.188913476664919 -0.185065785039769 -0.1259 -0.5822 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I23 compound treatment -0.517 -0.529 -0.45 -0.148 -0.279 -0.15 -0.304 -0.310913476664919 -0.304580952371633 -0.5259 -0.9282 3614524 BCB03_000810 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 I24 compound treatment -1.187 -1.2 -1.03 0.241 0.11 0.06 0.0 -0.00691347666491874 -0.00677266656108768 -0.5606 -0.5459 3614525 BCB03_000811 ONC(=O)/C=C/c1ccc(OCCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J01 compound treatment -0.615 -0.627 -0.54 -0.125 -0.256 -0.14 -0.083 -0.0899134766649188 -0.0880821656475195 -0.4419 -0.7874 3614528 BCB03_000812 COC(=O)c1cn(CC(=O)Nc2ccon2)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J02 mock treatment -0.381 -0.393 -0.34 0.167 0.0362 0.02 0.125 0.118086523335081 0.115681398328117 -0.1156 -0.3249 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J03 compound treatment -0.097 -0.109 -0.09 0.316 0.185 0.1 0.115 0.108086523335081 0.10588507313698 0.0665 0.3816 3614530 BCB03_000813 COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc3ccccc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J04 mock treatment -0.097 -0.109 -0.09 -0.1 -0.231 -0.13 -0.8 -0.806913476664919 -0.790478681851996 -0.5838 -0.7242 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J05 mock treatment -0.037 -0.0489 -0.04 0.0 -0.131 -0.07 -0.174 -0.180913476664919 -0.17722872488686 -0.1682 -0.8585 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J06 mock treatment -0.08 -0.0919 -0.08 0.162 0.0312 0.02 0.556 0.549086523335081 0.537903014066094 0.2752 0.5059 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J07 compound treatment -0.88 -0.892 -0.76 -0.581 -0.712 -0.39 -0.321 -0.327913476664919 -0.321234705196565 -0.8529 -0.9308 3614532 BCB03_000814 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCN(CC4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J08 mock treatment -0.895 -0.907 -0.78 -0.067 -0.198 -0.11 -1.292 -1.29891347666492 -1.27245788125591 -1.2455 -0.8336 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J09 compound treatment -0.731 -0.743 -0.64 -0.138 -0.269 -0.15 -0.233 -0.239913476664919 -0.235027043514565 -0.5882 -0.8483 3614534 BCB03_000815 NC(=N)NCc1cn(CC(=O)N2CCN(CC2)c3ccccc3)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J10 mock treatment 0.222 0.21 0.18 0.457 0.326 0.18 0.308 0.301086523335081 0.294954149325912 0.3781 0.9705 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J11 compound treatment -0.118 -0.13 -0.11 -0.4 -0.531 -0.29 -0.077 -0.0839134766649187 -0.0822043705328377 -0.2809 -0.8664 3614535 BCB03_000816 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCN(CC3)c4ccccc4)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J12 mock treatment 0.25 0.238 0.2 0.325 0.194 0.11 -0.143 -0.149913476664919 -0.146860116794338 0.0947 0.347 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J13 compound treatment -0.538 -0.55 -0.47 -1.556 -1.69 -0.93 -0.565 -0.571913476664919 -0.560265039860292 -1.1331 -0.9563 3614536 BCB03_000817 O=C(Cn1cc(nn1)C2(CCCCC2)NC(=O)Nc3ccccc3)N4CCOCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J14 mock treatment -0.421 -0.433 -0.37 5.4 5.27 0.96 0.25 0.243086523335081 0.238135463217321 0.4798 0.4531 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J15 compound treatment -0.258 -0.27 -0.23 0.226 0.0952 0.05 -0.5 -0.506913476664919 -0.496588926117906 -0.3896 -0.7082 3614537 BCB03_000818 CC(=O)Nc1ccccc1c2cn(CC(=O)N3CCOCC3)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J16 mock treatment -0.167 -0.179 -0.15 0.235 0.104 0.06 0.16 0.153086523335081 0.149968536497094 0.0315 0.1421 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J17 compound treatment -1.083 -1.09 -0.94 -0.152 -0.283 -0.16 0.214 0.207086523335081 0.20286869252923 -0.5136 -0.5292 3556424 BCB03_000819 COC(=O)c1c(C(=O)OC)c2oc1CC[C@H](CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCc4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J18 mock treatment -0.083 -0.0949 -0.08 0.455 0.324 0.18 0.667 0.660086523335081 0.646642223687708 0.4299 0.6361 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J19 compound treatment 0.036 0.0241 0.02 0.281 0.15 0.08 -1.0 -1.00691347666492 -0.986405185674724 -0.5097 -0.5148 3614538 BCB03_000820 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn3cc(nn3)c4ccccc4N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J20 mock treatment -0.143 -0.155 -0.13 0.038 -0.0928 -0.05 -1.292 -1.29891347666492 -1.27245788125591 -0.8407 -0.6566 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J21 mock treatment 0.12 0.108 0.09 -0.387 -0.518 -0.29 -0.032 -0.0389134766649187 -0.038120907172724 -0.1338 -0.4415 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J22 mock treatment 0.12 0.108 0.09 0.485 0.354 0.2 -0.077 -0.0839134766649187 -0.0822043705328377 0.1189 0.5136 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J23 compound treatment 0.513 0.501 0.43 0.235 0.104 0.06 0.077 0.0700865233350813 0.0686590374106623 0.3203 0.7316 3614540 BCB03_000821 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCn3cc(nn3)c4ccccc4N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 J24 mock treatment 0.314 0.302 0.26 0.0 -0.131 -0.07 0.222 0.215086523335081 0.21070575268214 0.2291 0.6715 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K01 compound treatment -0.704 -0.716 -0.61 -0.966 -1.1 -0.61 0.6 0.593086523335081 0.581006844907094 -0.3679 -0.3541 3614545 BCB03_000822 COC(=O)[C@H](Cc1ccccc1)N2CC3=CC(=O)[C@H](C4CC4)[C@H]3[C@@H]2[C@@H](O)Cc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K02 compound treatment -1.0 -1.01 -0.87 -0.214 -0.345 -0.19 -0.417 -0.423913476664919 -0.415279427031474 -0.8493 -0.868 3614548 BCB03_000823 COc1ccc(CCCOc2ccc(/C=C/C(=O)NO)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K03 compound treatment -0.914 -0.926 -0.79 -0.195 -0.326 -0.18 -0.179 -0.185913476664919 -0.182126887482429 -0.6662 -0.8006 3614553 BCB03_000824 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)[C@@H]3Cc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K04 compound treatment -1.143 -1.15 -0.99 0.0 -0.131 -0.07 -0.083 -0.0899134766649188 -0.0880821656475195 -0.6627 -0.6667 3614558 BCB03_000825 ONC(=O)/C=C/c1ccc(OCCc2ccccn2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K05 compound treatment -0.172 -0.184 -0.16 0.229 0.0982 0.05 -1.125 -1.13191347666492 -1.10885925056393 -0.6996 -0.624 3614560 BCB03_000826 COC(=O)C1(CCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@@H](O)Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K06 compound treatment -0.074 -0.0859 -0.07 -1.314 -1.44 -0.8 -1.455 -1.46191347666492 -1.43213798187143 -1.3302 -0.8105 3614562 BCB03_000827 ONC(=O)/C=C/c1ccc(OCCNCc2ccccc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K07 mock treatment 0.038 0.0261 0.02 0.2 0.0692 0.04 -1.148 -1.15491347666492 -1.13139079850354 -0.6182 -0.546 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K08 mock treatment -0.1 -0.112 -0.1 -0.037 -0.168 -0.09 -0.364 -0.370913476664919 -0.363358903518451 -0.3186 -0.8231 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K09 compound treatment 0.0 -0.0119 -0.01 -0.214 -0.345 -0.19 0.0 -0.00691347666491874 -0.00677266656108768 -0.1198 -0.6273 3614565 BCB03_000828 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)C4(CCCC4)N2CC1=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K10 compound treatment 1.033 1.02 0.86 0.935 0.804 0.44 0.96 0.953086523335081 0.933674551788003 1.2919 0.9608 1065487 BCB03_000829 ONC(=O)CCCc1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K11 compound treatment 0.12 0.108 0.09 -0.289 -0.42 -0.23 0.5 0.493086523335081 0.48304359299573 0.1983 0.3647 3614570 BCB03_000830 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K12 compound treatment 0.1 0.0881 0.08 0.35 0.219 0.12 0.152 0.145086523335081 0.142131476344185 0.1955 0.9708 3614573 BCB03_000831 CCCC(CCC)C(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K13 compound treatment -0.455 -0.467 -0.4 -0.333 -0.464 -0.26 -0.937 -0.943913476664919 -0.924688336970565 -0.9123 -0.8779 3614575 BCB03_000832 COC(=O)C1(CCCC1)N2CC3=C[C@@H]([C@@H](O)Cc4ccccc4)n5n([C@@H]3[C@H](O2)C6CC6)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K14 compound treatment -1.207 -1.22 -1.04 -0.607 -0.738 -0.41 -0.64 -0.646913476664919 -0.633737478793815 -1.203 -0.9354 3614578 BCB03_000833 Oc1ccc2ncnc(NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K15 mock treatment 0.7 0.688 0.59 0.324 0.193 0.11 0.0 -0.00691347666491874 -0.00677266656108768 0.3974 0.6646 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K16 mock treatment -0.29 -0.302 -0.26 -0.316 -0.447 -0.25 -1.115 -1.12191347666492 -1.09906292537279 -0.9261 -0.8014 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K17 compound treatment 0.222 0.21 0.18 0.294 0.163 0.09 0.192 0.185086523335081 0.18131677710873 0.2605 0.9622 3614579 BCB03_000834 COC(=O)C1(CCCC1)N2CC3=C[C@@H](C4CC4)n5n([C@H]3[C@@H]2[C@@H](O)Cc6ccccc6)c(=O)n(C)c5=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K18 compound treatment 0.042 0.0301 0.03 -1.667 -1.8 -0.99 -0.957 -0.963913476664919 -0.944280987352837 -1.1039 -0.8052 3614582 BCB03_000835 CCCNc1ncnc2ccc(O)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K19 compound treatment 0.31 0.298 0.25 -1.067 -1.2 -0.66 -0.577 -0.583913476664919 -0.572020630089656 -0.5653 -0.6203 3614584 BCB03_000836 COC(=O)C1(CCCC1)N2C[C@](C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K20 compound treatment -0.045 -0.0569 -0.05 -0.448 -0.579 -0.32 -0.304 -0.310913476664919 -0.304580952371633 -0.3886 -0.8745 2065681 BCB03_000837 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K21 compound treatment 0.192 0.18 0.15 -0.5 -0.631 -0.35 -0.4 -0.406913476664919 -0.398625674206542 -0.3425 -0.621 3614590 BCB03_000838 COC(=O)C1(CCCC1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K22 compound treatment -0.615 -0.627 -0.54 -1.382 -1.51 -0.84 0.241 0.234086523335081 0.229318770545299 -0.6598 -0.6473 3216001 BCB03_000839 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K23 mock treatment -0.102 -0.114 -0.1 0.5 0.369 0.2 0.194 0.187086523335081 0.183276042146958 0.1674 0.5752 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 K24 mock treatment -0.387 -0.399 -0.34 -0.032 -0.163 -0.09 0.031 0.0240865233350813 0.023595941531435 -0.2352 -0.6654 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L01 compound treatment -0.065 -0.0769 -0.07 -0.4 -0.531 -0.29 0.258 0.251086523335081 0.24597252337023 -0.0653 -0.1681 3614594 BCB03_000840 Nc1ccccc1c2cn(CC(=O)Nc3nccs3)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L02 mock treatment 0.172 0.16 0.14 0.069 -0.0618 -0.03 -0.25 -0.256913476664919 -0.251680796339497 -0.086 -0.298 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L03 compound treatment 0.581 0.569 0.49 0.514 0.383 0.21 1.034 1.02708652333508 0.990021073836951 0.9748 0.8678 3614596 BCB03_000841 Nc1ccccc1c2cn(CC(=O)Nc3ccon3)nn2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L04 mock treatment 0.0 -0.0119 -0.01 -1.171 -1.3 -0.72 -0.862 -0.868913476664919 -0.851215898037042 -0.9127 -0.8189 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L05 compound treatment -0.758 -0.77 -0.66 -0.488 -0.619 -0.34 -0.625 -0.631913476664919 -0.61904299100711 -0.9349 -0.9676 3556414 BCB03_000842 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L06 mock treatment -0.269 -0.281 -0.24 -0.548 -0.679 -0.38 -0.643 -0.649913476664919 -0.636676376351156 -0.7228 -0.9303 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L07 mock treatment 0.154 0.142 0.12 -0.419 -0.55 -0.3 0.2 0.193086523335081 0.18915383726164 0.0039 0.0104 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L08 mock treatment 0.16 0.148 0.13 -0.233 -0.364 -0.2 -0.36 -0.366913476664919 -0.359440373441997 -0.2505 -0.5813 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L09 compound treatment 2.516 2.5 1.25 2.684 2.55 0.79 2.0 1.99308652333508 1.32583153650287 1.9425 0.9783 3556416 BCB03_000843 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@H](Cc3ccccc3)c4cn(C[C@H](Cc5ccccc5)NC2=O)nn4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L10 mock treatment 0.04 0.0281 0.02 -0.29 -0.421 -0.23 -0.091 -0.0979134766649187 -0.0959192258004286 -0.1758 -0.6955 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L11 compound treatment -0.531 -0.543 -0.46 -1.553 -1.68 -0.93 -0.545 -0.551913476664919 -0.540672389478019 -1.1174 -0.9534 3614599 BCB03_000844 CN1C(=O)[C@@H]2[C@H](C1=O)[C@]34COC[C@@H](N4C(=O)[C@@]2(O3)C(=O)C)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L12 mock treatment 0.182 0.17 0.15 -0.409 -0.54 -0.3 -0.16 -0.166913476664919 -0.163513869619269 -0.1826 -0.4937 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L13 compound treatment 0.1 0.0881 0.08 0.472 0.341 0.19 0.0 -0.00691347666491874 -0.00677266656108768 0.1485 0.7307 3614605 BCB03_000845 Cc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2Cn3cc(nn3)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L14 mock treatment 0.357 0.345 0.3 0.0 -0.131 -0.07 0.333 0.326086523335081 0.319444962303753 0.3131 0.7101 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L15 mock treatment -0.414 -0.426 -0.36 -0.2 -0.331 -0.18 0.031 0.0240865233350813 0.023595941531435 -0.3022 -0.7403 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L16 mock treatment 0.067 0.0551 0.05 -0.031 -0.162 -0.09 -0.097 -0.103913476664919 -0.10179702091511 -0.0832 -0.5798 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L17 compound treatment 0.0 -0.0119 -0.01 -0.108 -0.239 -0.13 -0.393 -0.399913476664919 -0.391768246572747 -0.3082 -0.7454 3614607 BCB03_000846 CN1C(=O)[C@H]2[C@@H](C1=O)[C@@]34COC[C@@H](N4C(=O)[C@]2(O3)C(=O)C)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L18 mock treatment -0.185 -0.197 -0.17 -0.194 -0.325 -0.18 0.036 0.0290865233350813 0.0284941041270032 -0.1844 -0.7443 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L19 compound treatment 0.0 -0.0119 -0.01 0.091 -0.0398 -0.02 -0.92 -0.926913476664919 -0.908034584145633 -0.5428 -0.5976 3614609 BCB03_000847 CC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L20 mock treatment -0.121 -0.133 -0.11 0.1 -0.0308 -0.02 -0.036 -0.0429134766649187 -0.0420394372491786 -0.0997 -0.815 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L21 compound treatment -0.306 -0.318 -0.27 -0.75 -0.881 -0.49 -1.687 -1.69391347666492 -1.65941272630579 -1.396 -0.7975 3614611 BCB03_000848 CC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L22 mock treatment 0.516 0.504 0.43 -0.028 -0.159 -0.09 0.138 0.131086523335081 0.128416621076594 0.2724 0.5943 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L23 mock treatment 0.128 0.116 0.1 -0.364 -0.495 -0.27 -0.333 -0.339913476664919 -0.332990295425929 -0.2928 -0.6622 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 L24 mock treatment -0.102 -0.114 -0.1 -0.354 -0.485 -0.27 0.222 0.215086523335081 0.21070575268214 -0.0893 -0.2518 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M01 compound treatment -0.217 -0.229 -0.2 0.214 0.0832 0.05 0.111 0.104086523335081 0.101966543060526 -0.0276 -0.1223 3614612 BCB03_000849 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC4=CC(=O)[C@H](C5CC5)[C@H]4[C@@H]3[C@@H](O)Cc6ccccc6)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M02 compound treatment -0.368 -0.38 -0.32 -0.192 -0.323 -0.18 0.0 -0.00691347666491874 -0.00677266656108768 -0.2944 -0.7944 3215997 BCB03_000850 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)N(Cc6ccccc6)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M03 compound treatment -0.179 -0.191 -0.16 -0.741 -0.872 -0.48 -0.591 -0.597913476664919 -0.585735485357247 -0.7106 -0.9159 3614614 BCB03_000851 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3CC(=C)[C@@H](/C=C/C=C)[C@@H]3[C@@H](O)Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M04 compound treatment -0.194 -0.206 -0.18 -0.75 -0.881 -0.49 -0.625 -0.631913476664919 -0.61904299100711 -0.7401 -0.9171 3216003 BCB03_000852 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M05 compound treatment -0.52 -0.532 -0.45 -1.143 -1.27 -0.7 -0.524 -0.530913476664919 -0.520100106576633 -0.9693 -0.9827 3614616 BCB03_000853 O=C1C=C2CN3[C@H]([C@@H]2[C@H]1C4CC4)[C@H](Cc5ccccc5)OC(=O)C63CCCC6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M06 compound treatment -0.75 -0.762 -0.65 -0.152 -0.283 -0.16 0.182 0.175086523335081 0.171520451917594 -0.3673 -0.5312 3215999 BCB03_000854 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)N(C)C3=O)c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M07 compound treatment -0.333 -0.345 -0.29 -0.167 -0.298 -0.16 0.0 -0.00691347666491874 -0.00677266656108768 -0.2692 -0.7969 3614620 BCB03_000855 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M08 compound treatment 0.067 0.0551 0.05 -0.061 -0.192 -0.11 -0.276 -0.282913476664919 -0.277151241836451 -0.194 -0.6457 3215995 BCB03_000856 CN1C(=O)[C@@H]2CC(=C3[C@H](OB(O)C[C@@H]3[C@@H]2C1=O)c4ccccc4)COc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M09 mock treatment 0.467 0.455 0.39 0.3 0.169 0.09 -0.111 -0.117913476664919 -0.115511876182701 0.212 0.5089 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M10 mock treatment -0.1 -0.112 -0.1 0.441 0.31 0.17 0.12 0.113086523335081 0.110783235732549 0.1077 0.4778 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M11 compound treatment -0.758 -0.77 -0.66 -0.106 -0.237 -0.13 -1.273 -1.27991347666492 -1.25384486339275 -1.1795 -0.8294 3614624 BCB03_000857 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@@H](/C=C/C3CC3)[C@H](O)Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M12 compound treatment 0.105 0.0931 0.08 -0.8 -0.931 -0.51 -1.455 -1.46191347666492 -1.43213798187143 -1.0779 -0.7073 3215892 BCB03_000858 CC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M13 mock treatment 0.407 0.395 0.34 -1.222 -1.35 -0.75 0.25 0.243086523335081 0.238135463217321 -0.0991 -0.116 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M14 mock treatment -0.29 -0.302 -0.26 -0.24 -0.371 -0.2 -0.682 -0.688913476664919 -0.674882044596587 -0.657 -0.8747 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M15 compound treatment -0.792 -0.804 -0.69 0.071 -0.0598 -0.03 -0.667 -0.673913476664919 -0.660187556809883 -0.7971 -0.8359 3614627 BCB03_000859 O[C@@H](Cc1ccccc1)[C@H]2O[C@@H](Cc3ccccc3)[C@@H](/C=C/C4CC4)N2CC#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M16 compound treatment -1.073 -1.08 -0.93 0.1 -0.0308 -0.02 -1.364 -1.37091347666492 -1.34299142263209 -1.3208 -0.8092 3215890 BCB03_000860 COCC1=C2[C@H](OB(O)C[C@@H]2n3n(C1)c(=O)n(c4ccccc4)c3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M17 compound treatment -0.552 -0.564 -0.48 -0.742 -0.873 -0.48 -0.5 -0.506913476664919 -0.496588926117906 -0.8436 -0.9999 3562141 BCB03_000861 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N(CC#C)[C@H](/C=C/C3CC3)[C@@H](O)Cc4ccccc4)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M18 compound treatment -0.538 -0.55 -0.47 0.114 -0.0168 -0.01 0.292 0.285086523335081 0.279280029020094 -0.1156 -0.2113 3215888 BCB03_000862 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@H](O1)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M19 compound treatment -0.031 -0.0429 -0.04 -0.406 -0.537 -0.3 -0.5 -0.506913476664919 -0.496588926117906 -0.4791 -0.8267 3614632 BCB03_000863 O=C1O[C@H](C2CCCCC2)[C@H](/C=C/C3CC3)N(CC#C)C1Cc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M20 compound treatment -0.233 -0.245 -0.21 -0.281 -0.412 -0.23 -0.44 -0.446913476664919 -0.437810974971088 -0.5051 -0.9422 3215943 BCB03_000864 CC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M21 compound treatment -0.333 -0.345 -0.29 -0.412 -0.543 -0.3 -0.52 -0.526913476664919 -0.516181576500178 -0.6415 -0.9633 3614636 BCB03_000865 O=C1O[C@@H]([C@@H]2[C@H]3C=CCCC=C3CN2C1Cc4ccccc4)C5CCCCC5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M22 compound treatment 0.0 -0.0119 -0.01 -0.2 -0.331 -0.18 -0.053 -0.0599134766649187 -0.0586931900741104 -0.1453 -0.7557 3215941 BCB03_000866 COCC1=C2[C@H](OB(O)C[C@@H]2[C@H]3[C@@H](C1)C(=O)c4ccccc4C3=O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M23 compound treatment -0.707 -0.719 -0.61 0.405 0.274 0.15 -0.682 -0.688913476664919 -0.674882044596587 -0.6571 -0.7101 3614641 BCB03_000867 COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3[C@H](/C=C/C4CC4)[C@H](Cc5ccccc5)OC3=O)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 M24 compound treatment -0.231 -0.243 -0.21 -0.276 -0.407 -0.22 -0.667 -0.673913476664919 -0.660187556809883 -0.6309 -0.8669 3215939 BCB03_000868 OB1C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)c4ccccc4)COc5ccccc5)C(=O)c6ccccc6C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N01 compound treatment -0.48 -0.492 -0.42 -0.074 -0.205 -0.11 -0.217 -0.223913476664919 -0.219352923208747 -0.4348 -0.8916 3614646 BCB03_000869 C=CCOC(=O)[C@@]1(O[C@@]23COC[C@@H](N3C1=O)c4ccccc4)[C@H]5[C@@H]2C(=O)N(C5=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N02 mock treatment -0.125 -0.137 -0.12 -0.187 -0.318 -0.18 0.36 0.353086523335081 0.345895040319821 0.0307 0.0758 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N03 compound treatment -0.3 -0.312 -0.27 -0.256 -0.387 -0.21 -0.034 -0.0409134766649187 -0.0400801722109513 -0.3005 -0.8733 3614650 BCB03_000870 C=CCOC(=O)[C@]1(O[C@]23COC[C@@H](N3C1=O)c4ccccc4)[C@@H]5[C@H]2C(=O)N(C5=O)c6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N04 mock treatment -0.483 -0.495 -0.42 0.063 -0.0678 -0.04 -0.304 -0.310913476664919 -0.304580952371633 -0.4418 -0.8452 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N05 compound treatment -0.72 -0.732 -0.63 -1.29 -1.42 -0.79 -0.462 -0.468913476664919 -0.459362890391588 -1.0799 -0.978 3614652 BCB03_000871 O=C(NCc1ccccc1)[C@@]2(O[C@@]34COC[C@@H](N4C2=O)c5ccccc5)[C@H]6[C@@H]3C(=O)N(C6=O)c7ccccc7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N06 mock treatment -0.292 -0.304 -0.26 -0.226 -0.357 -0.2 -0.76 -0.766913476664919 -0.751293381087451 -0.6976 -0.8517 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N07 compound treatment -0.64 -0.652 -0.56 -1.656 -1.79 -0.99 -0.889 -0.895913476664919 -0.87766597605311 -1.3986 -0.9754 3614656 BCB03_000872 O=C(NCCc1c[nH]c2ccccc12)[C@@]3(O[C@@]45COC[C@@H](N5C3=O)c6ccccc6)[C@H]7[C@@H]4C(=O)N(C7=O)c8ccccc8 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N08 mock treatment -0.269 -0.281 -0.24 0.074 -0.0568 -0.03 -0.44 -0.446913476664919 -0.437810974971088 -0.4096 -0.8186 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N09 mock treatment -0.2 -0.212 -0.18 0.484 0.353 0.2 -0.269 -0.275913476664919 -0.270293814202656 -0.148 -0.3899 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N10 mock treatment 0.111 0.0991 0.08 0.189 0.0582 0.03 0.033 0.0260865233350813 0.0255552065696623 0.0823 0.8733 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N11 compound treatment 0.39 0.378 0.32 0.029 -0.102 -0.06 -0.6 -0.606913476664919 -0.594552178029269 -0.1891 -0.2784 3614660 BCB03_000873 COC(=O)c1c(COC[C@@H](NC(=O)N(C)Cc2ccccc2)c3ccccc3)oc(C(=O)OCC=C)c1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N12 mock treatment -0.102 -0.114 -0.1 -0.182 -0.313 -0.17 0.125 0.118086523335081 0.115681398328117 -0.0892 -0.3885 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N13 mock treatment -0.583 -0.595 -0.51 -0.129 -0.26 -0.14 0.182 0.175086523335081 0.171520451917594 -0.2775 -0.4995 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N14 mock treatment 0.042 0.0301 0.03 -0.083 -0.214 -0.12 -0.304 -0.310913476664919 -0.304580952371633 -0.2292 -0.6994 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N15 compound treatment -0.074 -0.0859 -0.07 0.034 -0.0968 -0.05 -0.88 -0.886913476664919 -0.868849283381087 -0.5749 -0.6581 3614664 BCB03_000874 COc1cc(/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc3ccc(cc3C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N16 mock treatment 0.111 0.0991 0.08 0.276 0.145 0.08 0.281 0.274086523335081 0.268504071309844 0.2503 0.8549 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N17 compound treatment 0.074 0.0621 0.05 -0.594 -0.725 -0.4 -0.407 -0.413913476664919 -0.405483101840338 -0.4347 -0.7594 1917883 BCB03_000875 O/N=C/1\C2(CCCCC2)C(=O)N(O)C31CCCC=C3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N18 mock treatment 0.2 0.188 0.16 -1.0 -1.13 -0.62 0.417 0.410086523335081 0.401734093909298 -0.036 -0.0473 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N19 compound treatment -1.0 -1.01 -0.87 -2.146 -2.28 -1.26 -1.474 -1.48091347666492 -1.45075099973459 -2.0636 -0.9797 3614668 BCB03_000876 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)c9cc%10ccccc%10s9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N20 mock treatment -0.167 -0.179 -0.15 -0.074 -0.205 -0.11 -0.167 -0.173913476664919 -0.170371297253065 -0.252 -0.9867 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N21 compound treatment -1.161 -1.17 -1.0 -0.833 -0.964 -0.53 -1.588 -1.59491347666492 -1.56242910691354 -1.7886 -0.926 3614669 BCB03_000877 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)n7c(=O)[nH]c8ccccc78)C(=C5)C(=O)C9CCCCC9 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N22 mock treatment 0.0 -0.0119 -0.01 0.143 0.0122 0.01 -0.103 -0.109913476664919 -0.107674816029792 -0.0641 -0.5919 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N23 compound treatment -0.54 -0.552 -0.47 -0.528 -0.659 -0.36 -1.206 -1.21291347666492 -1.18820948461213 -1.1687 -0.8791 3614671 BCB03_000878 C[C@@]12CCC3[C@@]4(C)CC[C@H](O)CC54C=CC3(C2CC[C@@]1(O)CN6CCC(CC6)C(=O)N)C(=C5)C(=O)c7ccc(F)c(F)c7 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 N24 mock treatment -0.048 -0.0599 -0.05 0.472 0.341 0.19 0.348 0.341086523335081 0.334139450090458 0.2722 0.7033 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O01 compound treatment -0.3 -0.312 -0.27 0.2 0.0692 0.04 0.0 -0.00691347666491874 -0.00677266656108768 -0.1358 -0.5039 3614673 BCB03_000879 COC(=O)[C@H](Cc1ccccc1)N2[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O02 compound treatment -1.069 -1.08 -0.92 -0.448 -0.579 -0.32 -0.565 -0.571913476664919 -0.560265039860292 -1.0418 -0.9243 2065712 BCB03_000880 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O03 compound treatment -0.214 -0.226 -0.19 -0.067 -0.198 -0.11 -0.897 -0.903913476664919 -0.885503036206019 -0.6859 -0.7513 3614677 BCB03_000881 COC(=O)C1(CCCC1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O04 compound treatment -0.433 -0.445 -0.38 0.267 0.136 0.08 -0.308 -0.314913476664919 -0.308499482448088 -0.3543 -0.715 3215981 BCB03_000882 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O05 compound treatment -0.185 -0.197 -0.17 -0.212 -0.343 -0.19 -0.96 -0.966913476664919 -0.947219884910178 -0.7534 -0.7684 3614680 BCB03_000883 COC(=O)[C@H](Cc1ccccc1)N2[C@H](/C=C/C3CC3)[C@H](Cc4ccccc4)OC2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O06 compound treatment 0.037 0.0251 0.02 -0.059 -0.19 -0.1 -0.696 -0.702913476664919 -0.688596899864178 -0.4457 -0.6396 3215977 BCB03_000884 OC[C@@H]1[C@H]2[C@@H](CC(=C1[C@H](O)c3ccccc3)COc4ccccc4)C(=O)N(Cc5ccccc5)C2=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O07 compound treatment -1.179 -1.19 -1.02 0.323 0.192 0.11 -0.741 -0.747913476664919 -0.732680363224292 -0.9496 -0.7543 3563099 BCB03_000885 COC(=O)C1=CN(C)C(C)c2ccccc2C=C1C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O08 compound treatment -0.087 -0.0989 -0.08 -0.077 -0.208 -0.11 0.24 0.233086523335081 0.228339138026185 0.0167 0.0621 2065737 BCB03_000886 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O09 compound treatment -0.333 -0.345 -0.29 1.548 1.42 0.62 -0.273 -0.279913476664919 -0.27421234427911 0.0301 0.0407 3563100 BCB03_000887 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@H](C)c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O10 compound treatment 0.2 0.188 0.16 -0.152 -0.283 -0.16 -0.067 -0.0739134766649187 -0.0724080453417013 -0.0392 -0.1662 3215979 BCB03_000888 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O11 mock treatment -0.643 -0.655 -0.56 -0.187 -0.318 -0.18 -0.3 -0.306913476664919 -0.300662422295178 -0.5983 -0.9073 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O12 mock treatment 0.1 0.0881 0.08 0.353 0.222 0.12 0.031 0.0240865233350813 0.023595941531435 0.128 0.8769 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O13 compound treatment -0.143 -0.155 -0.13 -0.615 -0.746 -0.41 -0.286 -0.292913476664919 -0.286947567027588 -0.4801 -0.9244 3563102 BCB03_000889 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C)c3ccccc23 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O14 compound treatment -0.692 -0.704 -0.6 -0.414 -0.545 -0.3 0.148 0.141086523335081 0.13821294626773 -0.4415 -0.6427 3215975 BCB03_000890 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O15 compound treatment -1.103 -1.11 -0.95 0.114 -0.0168 -0.01 -0.963 -0.969913476664919 -0.950158782467519 -1.1043 -0.8205 3563103 BCB03_000891 CC1N(C)/C(=N\P(=O)(Oc2ccccc2)Oc3ccccc3)/Cc4ccccc14 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O16 compound treatment -1.724 -1.74 -1.48 -0.548 -0.679 -0.38 -0.182 -0.188913476664919 -0.185065785039769 -1.1804 -0.7654 3215878 BCB03_000892 CC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O17 compound treatment -0.105 -0.117 -0.1 0.135 0.00419 0.0 -1.154 -1.16091347666492 -1.13726859361822 -0.713 -0.6245 3563106 BCB03_000893 CN/1C(C=C)c2ccccc2C\C1=N\P(=O)(Oc3ccccc3)Oc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O18 compound treatment 0.107 0.0951 0.08 -0.108 -0.239 -0.13 -0.44 -0.446913476664919 -0.437810974971088 -0.282 -0.6072 3215876 BCB03_000894 COCC1=C([C@H](O)c2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O19 compound treatment 0.0 -0.0119 -0.01 0.031 -0.0998 -0.06 0.192 0.185086523335081 0.18131677710873 0.067 0.3529 3563109 BCB03_000895 CCOC(=O)C1=C2[C@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O20 compound treatment -0.44 -0.452 -0.39 -0.679 -0.81 -0.45 0.0 -0.00691347666491874 -0.00677266656108768 -0.4854 -0.8209 3215874 BCB03_000896 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O21 compound treatment -0.042 -0.0539 -0.05 -0.03 -0.161 -0.09 0.069 0.0620865233350813 0.0608219772577532 -0.0428 -0.3653 3563111 BCB03_000897 CCOC(=O)C1=C2[C@@H](ON1)N(C)[C@@H](C3CC3)c4ccccc24 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O22 compound treatment -0.32 -0.332 -0.28 -0.552 -0.683 -0.38 -1.036 -1.04291347666492 -1.02167195636281 -0.9716 -0.8632 3216007 BCB03_000898 C[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O23 compound treatment -1.37 -1.38 -1.18 -1.03 -1.16 -0.64 -1.577 -1.58391347666492 -1.55165314920329 -1.9484 -0.949 3563112 BCB03_000899 CN/1C(C2CC2)c3ccccc3C\C1=N\P(=O)(Oc4ccccc4)Oc5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 O24 compound treatment -0.5 -0.512 -0.44 -0.282 -0.413 -0.23 -0.343 -0.349913476664919 -0.342786620617065 -0.5823 -0.969 3216011 BCB03_000900 COC[C@]1(C[C@@H]2[C@H]([C@H]/3CO1)C(=O)N(Cc4ccccc4)C2=O)\C3=C\c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P01 compound treatment 0.379 0.367 0.31 0.419 0.288 0.16 -0.679 -0.685913476664919 -0.671943147039247 -0.1148 -0.1513 3614688 BCB03_000901 COc1ccc(cc1OC2CCCC2)C3=NOC(C3)C(=O)NO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P02 mock treatment -0.222 -0.234 -0.2 -0.7 -0.831 -0.46 0.067 0.0600865233350813 0.0588627122195259 -0.3466 -0.6873 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P03 compound treatment 0.25 0.238 0.2 0.0 -0.131 -0.07 -0.3 -0.306913476664919 -0.300662422295178 -0.0978 -0.264 3614690 BCB03_000902 CC(=O)c1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P04 mock treatment -0.345 -0.357 -0.31 -1.282 -1.41 -0.78 -0.097 -0.103913476664919 -0.10179702091511 -0.6857 -0.8121 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P05 compound treatment 0.214 0.202 0.17 -0.039 -0.17 -0.09 -0.697 -0.703913476664919 -0.689576532383292 -0.3525 -0.4916 3614693 BCB03_000903 COC(=O)c1cn(CC(=O)O)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P06 mock treatment 0.08 0.0681 0.06 -0.419 -0.55 -0.3 -0.086 -0.0929134766649187 -0.0910210632048604 -0.1943 -0.6026 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P07 compound treatment 0.346 0.334 0.29 -1.061 -1.19 -0.66 -0.958 -0.964913476664919 -0.945260619871951 -0.7611 -0.6412 3614695 BCB03_000904 COC(=O)c1cn(CCC(=O)O)nn1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P08 mock treatment 0.2 0.188 0.16 0.0 -0.131 -0.07 -0.148 -0.154913476664919 -0.151758279389906 -0.0365 -0.1568 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P09 compound treatment 0.5 0.488 0.42 -0.297 -0.428 -0.24 0.375 0.368086523335081 0.360589528106526 0.3127 0.521 1366116 BCB03_000905 Brc1ccc2ncnc(NCC=C)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P10 mock treatment 0.069 0.0571 0.05 -0.03 -0.161 -0.09 0.323 0.316086523335081 0.309648637112617 0.1557 0.4778 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P11 mock treatment 0.0 -0.0119 -0.01 -0.114 -0.245 -0.14 -0.219 -0.225913476664919 -0.221312188246974 -0.2117 -0.8157 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P12 mock treatment 0.255 0.243 0.21 0.333 0.202 0.11 0.047 0.0400865233350813 0.0392700618372532 0.2072 0.866 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P13 compound treatment 0.097 0.0851 0.07 -0.933 -1.06 -0.59 -0.414 -0.420913476664919 -0.412340529474133 -0.5355 -0.7419 1263689 BCB03_000906 Brc1ccc2ncnc(NCc3ccccc3)c2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P14 mock treatment -0.192 -0.204 -0.17 -1.121 -1.25 -0.69 0.333 0.326086523335081 0.319444962303753 -0.3156 -0.4038 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P15 compound treatment 0.5 0.488 0.42 0.719 0.588 0.33 -0.032 -0.0389134766649187 -0.038120907172724 0.4066 0.7667 1385097 BCB03_000907 CCCNc1ncnc2ccc(Br)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P16 mock treatment 0.028 0.0161 0.01 -0.5 -0.631 -0.35 0.032 0.0250865233350813 0.0245755740505487 -0.1791 -0.5121 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P17 compound treatment -0.76 -0.772 -0.66 0.344 0.213 0.12 -0.186 -0.192913476664919 -0.188984315116224 -0.4221 -0.606 3614697 BCB03_000908 CC(C)(C)OC(=O)NCCOCCOCCNc1ncnc2ccc(Br)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P18 mock treatment -1.111 -1.12 -0.96 -0.29 -0.421 -0.23 0.387 0.380086523335081 0.372345118335889 -0.4736 -0.4486 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P19 compound treatment 0.28 0.268 0.23 0.452 0.321 0.18 0.357 0.350086523335081 0.34295614276248 0.4329 0.9638 3614698 BCB03_000909 CCOc1ncnc2ccc(Br)cc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P20 mock treatment -0.222 -0.234 -0.2 0.0 -0.131 -0.07 0.071 0.0640865233350812 0.0627812422959805 -0.1209 -0.5455 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P21 compound treatment 0.061 0.0491 0.04 -0.237 -0.368 -0.2 -0.923 -0.929913476664919 -0.910973481702974 -0.6191 -0.6626 1985613 BCB03_000910 C=CCNc1ncnc2ccccc12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P22 mock treatment -0.276 -0.288 -0.25 -0.242 -0.373 -0.21 0.394 0.387086523335081 0.379202545969685 -0.0421 -0.0848 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P23 compound treatment 0.158 0.146 0.12 -0.364 -0.495 -0.27 -0.382 -0.388913476664919 -0.380992288862497 -0.3057 -0.6299 1412880 BCB03_000911 C(Nc1ncnc2ccccc12)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2283 P24 mock treatment -0.786 -0.798 -0.68 0.093 -0.0378 -0.02 0.591 0.584086523335081 0.572190152235071 -0.0756 -0.0849 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A01 mock treatment -0.391 -0.403 -0.34 -1.654 -1.78 -0.99 -0.167 -0.173913476664919 -0.170371297253065 -0.8667 -0.8188 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A02 compound treatment -0.111 -0.123 -0.11 -0.083 -0.214 -0.12 -0.095 -0.101913476664919 -0.0998377558768831 -0.1865 -0.9974 3555546 CMLD3_000001 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A03 mock treatment 0.214 0.202 0.17 -0.323 -0.454 -0.25 -0.474 -0.480913476664919 -0.471118480620951 -0.317 -0.5651 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A04 compound treatment -1.1 -1.11 -0.95 -0.414 -0.545 -0.3 -1.227 -1.23391347666492 -1.20878176751352 -1.4206 -0.9066 3555566 CMLD3_000002 COc1ccc2C(=O)[C@@H](OC(=O)NCCOc3ccccc3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A05 compound treatment -0.238 -0.25 -0.21 -0.607 -0.738 -0.41 0.0 -0.00691347666491874 -0.00677266656108768 -0.3627 -0.7878 3555570 CMLD3_000003 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A06 compound treatment -0.208 -0.22 -0.19 -0.161 -0.292 -0.16 0.304 0.297086523335081 0.291035619249458 -0.0336 -0.088 3555574 CMLD3_000004 COc1ccc2O[C@H]([C@H](O)C(=O)c2c1)c3ccc(OC)c(Br)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A07 mock treatment 0.577 0.565 0.48 0.4 0.269 0.15 0.565 0.558086523335081 0.546719706738117 0.6805 0.9139 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A08 compound treatment -0.143 -0.155 -0.13 -0.371 -0.502 -0.28 -0.538 -0.544913476664919 -0.533814961844224 -0.5448 -0.8844 3555579 CMLD3_000005 COc1ccc2O[C@H]([C@H](OC(=O)NCCOc3ccccc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A09 compound treatment -0.269 -0.281 -0.24 0.407 0.276 0.15 -1.0 -1.00691347666492 -0.986405185674724 -0.62 -0.604 3555584 CMLD3_000006 Brc1ccc2O[C@H]([C@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A10 compound treatment -0.2 -0.212 -0.18 0.625 0.494 0.27 -0.696 -0.702913476664919 -0.688596899864178 -0.3445 -0.4517 3555589 CMLD3_000007 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1Cc2cc(Br)ccc2O[C@H]1c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A11 mock treatment -1.314 -1.33 -1.13 0.256 0.125 0.07 -1.227 -1.23391347666492 -1.20878176751352 -1.3125 -0.7913 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A12 compound treatment -1.059 -1.07 -0.92 -1.367 -1.5 -0.83 -0.773 -0.779913476664919 -0.764028603835928 -1.4477 -0.9972 3555594 CMLD3_000008 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A13 mock treatment -0.2 -0.212 -0.18 -0.481 -0.612 -0.34 -0.158 -0.164913476664919 -0.161554604581042 -0.3931 -0.9444 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A14 mock treatment 0.48 0.468 0.4 0.04 -0.0908 -0.05 0.526 0.519086523335081 0.508514038492685 0.4957 0.7637 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A15 compound treatment -1.038 -1.05 -0.9 0.067 -0.0638 -0.04 -0.3 -0.306913476664919 -0.300662422295178 -0.7122 -0.7518 3555598 CMLD3_000009 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)c2cc(C)cc(C)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A16 compound treatment 0.019 0.00713 0.01 -1.621 -1.75 -0.97 -0.625 -0.631913476664919 -0.61904299100711 -0.9128 -0.7944 3555600 CMLD3_000010 Cc1cc(C)cc(/C=C/[C@H]2OC[C@@H](O)[C@H]2Oc3ccc(cc3)C4CCCC4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A17 compound treatment 0.037 0.0251 0.02 -0.038 -0.169 -0.09 -0.13 -0.136913476664919 -0.13412489404586 -0.1189 -0.7215 3555605 CMLD3_000011 COc1ccc(C#C[C@H]2O[C@H](CO)[C@@H](Oc3cc(C)cc(C)c3)C=C2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A18 compound treatment -0.038 -0.0499 -0.04 -0.355 -0.486 -0.27 0.0 -0.00691347666491874 -0.00677266656108768 -0.1835 -0.6749 3555609 CMLD3_000012 CC(C)(C)OC(=O)C1=NOC2(C1)C=CC(=O)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A19 compound treatment -1.609 -1.62 -1.39 0.333 0.202 0.11 -0.833 -0.839913476664919 -0.822806554982746 -1.2107 -0.7494 3555611 CMLD3_000013 COC(=O)N[C@@H](c1ccccc1)[C@@]2(CCCC2=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A20 compound treatment 0.0 -0.0119 -0.01 -0.912 -1.04 -0.58 -1.24 -1.24691347666492 -1.221516990262 -1.0438 -0.7728 3555615 CMLD3_000014 CCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A21 compound treatment -0.375 -0.387 -0.33 -0.235 -0.366 -0.2 -0.038 -0.0449134766649187 -0.0439987022874059 -0.3331 -0.8537 3555617 CMLD3_000015 CC(C)(C)OC1C2C3C2C4C1C3CC=CC4(O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A22 compound treatment 0.281 0.269 0.23 0.267 0.136 0.08 -1.087 -1.09391347666492 -1.07163321483761 -0.4424 -0.4027 3555619 CMLD3_000016 COCn1c2ccccc2c3nnc(nc13)C(=O)O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A23 compound treatment -0.71 -0.722 -0.62 -0.029 -0.16 -0.09 -0.318 -0.324913476664919 -0.318295807639224 -0.5911 -0.8444 3555621 CMLD3_000017 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2cccs2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 A24 compound treatment -0.424 -0.436 -0.37 -0.207 -0.338 -0.19 -0.524 -0.530913476664919 -0.520100106576633 -0.6232 -0.9351 3555626 CMLD3_000018 CC(=CCC/C(=C/C=C/C1=CC2(C)CC1(C)C(CC2=O)\C=C(/C)\CCC=C(C)C)/C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B01 compound treatment -0.116 -0.128 -0.11 -0.4 -0.531 -0.29 -0.29 -0.296913476664919 -0.290866097104042 -0.4004 -0.937 3555630 CMLD3_000019 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B02 compound treatment -0.125 -0.137 -0.12 -0.387 -0.518 -0.29 -0.84 -0.846913476664919 -0.829663982616542 -0.7118 -0.8039 3555635 CMLD3_000020 COc1ccc2C(=O)[C@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B03 compound treatment -0.37 -0.382 -0.33 -0.727 -0.858 -0.47 -0.114 -0.120913476664919 -0.118450773740042 -0.5306 -0.9029 3555639 CMLD3_000021 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B04 compound treatment 0.258 0.246 0.21 0.034 -0.0968 -0.05 -1.667 -1.67391347666492 -1.63982007592352 -0.8561 -0.5176 3555643 CMLD3_000022 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@@H](Oc2c1)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B05 compound treatment -0.115 -0.127 -0.11 0.059 -0.0718 -0.04 -0.067 -0.0739134766649187 -0.0724080453417013 -0.1274 -0.9341 3555647 CMLD3_000023 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B06 compound treatment 0.231 0.219 0.19 -0.187 -0.318 -0.18 0.233 0.226086523335081 0.22148171039239 0.1347 0.397 3555651 CMLD3_000024 COc1ccc2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B07 compound treatment 0.043 0.0311 0.03 -0.533 -0.664 -0.37 -0.034 -0.0409134766649187 -0.0400801722109513 -0.2196 -0.5935 3555653 CMLD3_000025 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B08 compound treatment -0.923 -0.935 -0.8 -0.222 -0.353 -0.19 -0.704 -0.710913476664919 -0.696433960017087 -0.9762 -0.9056 3555657 CMLD3_000026 COc1ccc2C(=O)[C@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@H](Oc2c1)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B09 compound treatment -0.444 -0.456 -0.39 0.222 0.0912 0.05 -1.069 -1.07591347666492 -1.05399982949356 -0.8045 -0.7152 3555659 CMLD3_000027 COc1ccc2C(=O)[C@H](OC(=O)N[C@H](C)C3CCCCC3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B10 compound treatment -0.259 -0.271 -0.23 0.033 -0.0978 -0.05 -0.2 -0.206913476664919 -0.202699170383815 -0.282 -0.9023 3555663 CMLD3_000028 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B11 compound treatment -0.293 -0.305 -0.26 0.564 0.433 0.24 -0.241 -0.247913476664919 -0.242864103667474 -0.1525 -0.3553 3555666 CMLD3_000029 COc1ccc2O[C@H]([C@H](OC(=O)Nc3ccc(C)c(Br)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B12 compound treatment -0.394 -0.406 -0.35 0.105 -0.0258 -0.01 -0.4 -0.406913476664919 -0.398625674206542 -0.4388 -0.8298 3555670 CMLD3_000030 COc1ccc2C(=O)[C@H](OC(=O)NCCOc3ccccc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B13 mock treatment -0.417 -0.429 -0.37 0.36 0.229 0.13 0.217 0.210086523335081 0.205807590086571 -0.0198 -0.045 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B14 mock treatment 0.44 0.428 0.37 0.222 0.0912 0.05 -0.087 -0.0939134766649187 -0.092000695723974 0.1873 0.4919 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B15 compound treatment -0.5 -0.512 -0.44 0.421 0.29 0.16 -0.393 -0.399913476664919 -0.391768246572747 -0.3863 -0.6344 3555672 CMLD3_000031 CC(=O)c1ccc(cc1)[C@H]2O[C@H](CO)[C@@H](Oc3ccc(cc3)c4ccccc4)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B16 compound treatment -0.222 -0.234 -0.2 0.1 -0.0308 -0.02 -1.107 -1.11391347666492 -1.09122586521988 -0.7553 -0.6807 3555676 CMLD3_000032 CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B17 compound treatment -0.815 -0.827 -0.71 -0.722 -0.853 -0.47 -0.207 -0.213913476664919 -0.20955659801761 -0.8013 -0.9156 3555680 CMLD3_000033 CC(=O)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(Br)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B18 compound treatment -0.346 -0.358 -0.31 -0.767 -0.898 -0.5 -0.28 -0.286913476664919 -0.281069771912906 -0.6254 -0.9664 3555686 CMLD3_000034 COc1ccc(/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4ccc(OC)cc4)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B19 compound treatment 0.19 0.178 0.15 -0.103 -0.234 -0.13 0.167 0.160086523335081 0.15682596413089 0.1039 0.4091 3555689 CMLD3_000035 COC(=O)N[C@H](CC(=O)C)c1ccc2OCOc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B20 mock treatment 0.074 0.0621 0.05 -0.058 -0.189 -0.1 0.0 -0.00691347666491874 -0.00677266656108768 -0.0335 -0.2855 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B21 compound treatment -0.88 -0.892 -0.76 0.37 0.239 0.13 -0.633 -0.639913476664919 -0.626880051160019 -0.7259 -0.7288 3555694 CMLD3_000036 COCO[C@@H]1[C@@H](C)C(=O)N2[C@@H]1[C@@H](Oc3ccc(OC)cc23)/C=C/C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B22 compound treatment -0.321 -0.333 -0.28 0.059 -0.0718 -0.04 0.333 0.326086523335081 0.319444962303753 -0.0028 -0.0065 3555700 CMLD3_000037 C[C@@H]1C=CCCO[C@H]1c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B23 compound treatment 0.231 0.219 0.19 0.057 -0.0738 -0.04 -0.24 -0.246913476664919 -0.24188447114836 -0.055 -0.1783 3555703 CMLD3_000038 CCCCCCCC#Cc1ccccc1/C=N/S(=O)c2ccc(C)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 B24 compound treatment -0.774 -0.786 -0.67 -0.065 -0.196 -0.11 -0.783 -0.789913476664919 -0.773824929027065 -0.8972 -0.8706 3555707 CMLD3_000039 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)c3ccccn3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C01 compound treatment -0.286 -0.298 -0.25 0.148 0.0172 0.01 0.0 -0.00691347666491874 -0.00677266656108768 -0.1455 -0.5706 3555711 CMLD3_000040 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3[C@H](O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C02 compound treatment 0.654 0.642 0.55 -0.033 -0.164 -0.09 -0.478 -0.484913476664919 -0.475037010697406 -0.0095 -0.013 3555810 CMLD3_000041 COc1ccc2C(=O)[C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C03 compound treatment 0.241 0.229 0.2 0.216 0.0852 0.05 -0.56 -0.566913476664919 -0.555366877264724 -0.1803 -0.3053 3555814 CMLD3_000042 CCOC(=O)CNC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C04 compound treatment -0.5 -0.512 -0.44 -0.419 -0.55 -0.3 -0.786 -0.792913476664919 -0.776763826584406 -0.8766 -0.9306 3555817 CMLD3_000043 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2[C@H](Oc3ccc(OC)cc3C2=O)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C05 compound treatment -0.429 -0.441 -0.38 2.167 2.04 0.73 -1.0 -1.00691347666492 -0.986405185674724 -0.3681 -0.2873 3555820 CMLD3_000044 COc1ccc2O[C@@H]([C@@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C06 compound treatment -0.367 -0.379 -0.32 -0.882 -1.01 -0.56 -0.556 -0.562913476664919 -0.551448347188269 -0.8286 -0.9749 3555823 CMLD3_000045 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C07 compound treatment -0.333 -0.345 -0.29 0.069 -0.0618 -0.03 -0.174 -0.180913476664919 -0.17722872488686 -0.2923 -0.8454 3555825 CMLD3_000046 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C08 compound treatment -0.333 -0.345 -0.29 -1.036 -1.17 -0.64 -0.286 -0.292913476664919 -0.286947567027588 -0.7082 -0.9259 3555829 CMLD3_000047 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NC4CCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C09 compound treatment -0.321 -0.333 -0.28 -0.143 -0.274 -0.15 0.174 0.167086523335081 0.163683391764685 -0.1572 -0.4348 3555833 CMLD3_000048 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2[C@H](Oc3cc(OC)ccc3C2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C10 compound treatment 0.308 0.296 0.25 -0.786 -0.917 -0.51 0.24 0.233086523335081 0.228339138026185 -0.0145 -0.0237 3555837 CMLD3_000049 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C11 mock treatment 0.556 0.544 0.47 -0.1 -0.231 -0.13 0.0 -0.00691347666491874 -0.00677266656108768 0.1911 0.396 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C12 mock treatment 0.448 0.436 0.37 -0.906 -1.04 -0.57 -0.093 -0.0999134766649187 -0.0978784908386558 -0.172 -0.2491 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C13 compound treatment -0.222 -0.234 -0.2 -0.25 -0.381 -0.21 -0.423 -0.429913476664919 -0.421157222146156 -0.4801 -0.9386 3555841 CMLD3_000050 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2Cc3cc(OC)ccc3O[C@H]2c4cccc(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C14 compound treatment -0.222 -0.234 -0.2 0.719 0.588 0.33 -0.739 -0.745913476664919 -0.730721098186065 -0.3497 -0.4242 3555844 CMLD3_000051 CC(=O)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccc(Cl)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C15 mock treatment 0.133 0.121 0.1 -0.069 -0.2 -0.11 -0.115 -0.121913476664919 -0.119430406259156 -0.0729 -0.3781 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C16 mock treatment -0.138 -0.15 -0.13 -0.129 -0.26 -0.14 -0.37 -0.376913476664919 -0.369236698633133 -0.3701 -0.8888 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C17 compound treatment -0.875 -0.887 -0.76 0.216 0.0852 0.05 -0.708 -0.714913476664919 -0.700352490093542 -0.815 -0.7887 3555848 CMLD3_000052 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2cccc(c2)N(C)C)C#Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C18 compound treatment -0.3 -0.312 -0.27 -0.541 -0.672 -0.37 -0.423 -0.429913476664919 -0.421157222146156 -0.6115 -0.9838 3555853 CMLD3_000053 COC(=O)C1(CC2(CCC3C4C5C41)OCCO2)C3C5OCc6ccccc6 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C19 compound treatment 0.1 0.0881 0.08 0.4 0.269 0.15 0.125 0.118086523335081 0.115681398328117 0.1962 0.9666 3555855 CMLD3_000054 COc1cccc(/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4cccc(OC)c4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C20 compound treatment -0.261 -0.273 -0.23 -0.258 -0.389 -0.21 -0.591 -0.597913476664919 -0.585735485357247 -0.5969 -0.8962 3555859 CMLD3_000055 COC(=O)[C@@H]1[C@H]([C@H]2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c4ccc(OC)cc4)c5ccccc5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C21 compound treatment -0.346 -0.358 -0.31 -0.238 -0.369 -0.2 -0.286 -0.292913476664919 -0.286947567027588 -0.46 -0.9863 831758 CMLD3_000056 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C22 compound treatment -1.308 -1.32 -1.13 -0.793 -0.924 -0.51 0.379 0.372086523335081 0.36450805818298 -0.7359 -0.5699 3555865 CMLD3_000057 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C23 compound treatment -0.321 -0.333 -0.28 -0.342 -0.473 -0.26 -0.25 -0.256913476664919 -0.251680796339497 -0.4605 -0.9986 3555869 CMLD3_000058 COC(=O)N[C@H](CC(=O)C)c1ccc(F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 C24 compound treatment -0.323 -0.335 -0.29 0.333 0.202 0.11 -0.147 -0.153913476664919 -0.150778646870792 -0.1879 -0.5487 3555873 CMLD3_000059 CCCCCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CN1CCCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D01 compound treatment -0.333 -0.345 -0.29 0.0 -0.131 -0.07 -0.071 -0.0779134766649187 -0.0763265754181558 -0.2561 -0.8179 3555876 CMLD3_000060 Cc1ccc(cc1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D02 compound treatment -0.179 -0.191 -0.16 -0.364 -0.495 -0.27 -0.407 -0.413913476664919 -0.405483101840338 -0.4862 -0.943 3555884 CMLD3_000061 COc1ccc2C(=O)[C@@H](OC(=O)NC3CCCC3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D03 compound treatment 0.125 0.113 0.1 0.028 -0.103 -0.06 0.103 0.0960865233350812 0.0941294829076168 0.0774 0.5285 3555888 CMLD3_000062 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D04 mock treatment 0.1 0.0881 0.08 0.277 0.146 0.08 -0.258 -0.264913476664919 -0.259517856492406 -0.0597 -0.2116 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D05 compound treatment -0.379 -0.391 -0.33 -0.649 -0.78 -0.43 -0.091 -0.0979134766649187 -0.0959192258004286 -0.4972 -0.8978 3555892 CMLD3_000063 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D06 compound treatment -0.24 -0.252 -0.22 -1.636 -1.77 -0.98 -0.414 -0.420913476664919 -0.412340529474133 -0.9261 -0.8563 3555896 CMLD3_000064 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D07 compound treatment 0.0 -0.0119 -0.01 -0.298 -0.429 -0.24 -0.138 -0.144913476664919 -0.141961954198769 -0.2246 -0.8126 3555901 CMLD3_000065 COc1ccc2C(=O)[C@@H](OC(=O)NC3CCCC3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D08 mock treatment 0.111 0.0991 0.08 -0.562 -0.693 -0.38 0.276 0.269086523335081 0.263605908714276 -0.0199 -0.0422 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D09 compound treatment -1.387 -1.4 -1.2 -0.333 -0.464 -0.26 -0.361 -0.367913476664919 -0.36042000596111 -1.0467 -0.8207 3555905 CMLD3_000066 COc1cc(NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4)cc(OC)c1OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D10 compound treatment -0.742 -0.754 -0.64 -0.611 -0.742 -0.41 -0.65 -0.656913476664919 -0.643533803984951 -0.9804 -0.9815 3555908 CMLD3_000067 COc1ccc2O[C@@H]([C@@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D11 mock treatment -0.771 -0.783 -0.67 -0.116 -0.247 -0.14 -1.675 -1.68191347666492 -1.64765713607643 -1.4165 -0.7942 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D12 mock treatment -1.383 -1.39 -1.19 0.476 0.345 0.19 0.309 0.302086523335081 0.295933781845026 -0.4076 -0.3278 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D13 mock treatment -0.56 -0.572 -0.49 -0.618 -0.749 -0.41 -0.552 -0.558913476664919 -0.547529817111815 -0.8374 -0.9937 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D14 compound treatment -0.656 -0.668 -0.57 -0.97 -1.1 -0.61 -0.276 -0.282913476664919 -0.277151241836451 -0.841 -0.9565 3555912 CMLD3_000068 CN(C)c1cccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D15 mock treatment -0.059 -0.0709 -0.06 -0.545 -0.676 -0.37 -0.138 -0.144913476664919 -0.141961954198769 -0.3326 -0.823 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D16 mock treatment -1.0 -1.01 -0.87 -1.703 -1.83 -1.01 -0.214 -0.220913476664919 -0.216414025651406 -1.2096 -0.896 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D17 compound treatment -0.133 -0.145 -0.12 -1.146 -1.28 -0.71 0.133 0.126086523335081 0.123518458481026 -0.4076 -0.5607 3555916 CMLD3_000069 OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C=O)cc2)C#Cc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D18 compound treatment -0.556 -0.568 -0.49 -1.463 -1.59 -0.88 -0.533 -0.539913476664919 -0.528916799248656 -1.0942 -0.9629 3555921 CMLD3_000070 COc1ccccc1/C=C/C2=CC3(C)CC2(C)C(CC3=O)c4ccccc4OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D19 compound treatment -0.957 -0.969 -0.83 0.129 -0.00181 0.0 -0.143 -0.149913476664919 -0.146860116794338 -0.5637 -0.6699 3555925 CMLD3_000071 CCC/C=C/C1C(CO)C2(OCC(CC)(CC)CO2)[C@@H]3O[C@@H]3C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D20 compound treatment -0.741 -0.753 -0.64 -0.032 -0.163 -0.09 -0.441 -0.447913476664919 -0.438790607490201 -0.677 -0.8632 3555929 CMLD3_000072 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D21 compound treatment -0.714 -0.726 -0.62 -0.083 -0.214 -0.12 -0.293 -0.299913476664919 -0.293804994661383 -0.5962 -0.8556 3555933 CMLD3_000073 COc1ccc(cc1)C(=O)CC(=O)c2c(O)cc(OC)cc2OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D22 compound treatment -0.364 -0.376 -0.32 -0.568 -0.699 -0.39 -0.581 -0.587913476664919 -0.57593916016611 -0.741 -0.9696 3555935 CMLD3_000074 COC(=O)N[C@@H](c1ccco1)[C@@]2(CCCC2=O)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D23 mock treatment 0.231 0.219 0.19 -0.171 -0.302 -0.17 -0.786 -0.792913476664919 -0.776763826584406 -0.4366 -0.5349 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 D24 compound treatment -0.24 -0.252 -0.22 0.354 0.223 0.12 -0.05 -0.0569134766649187 -0.0557542925167695 -0.0853 -0.3354 3555939 CMLD3_000075 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1cccc(F)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E01 mock treatment 0.091 0.0791 0.07 -0.538 -0.669 -0.37 -0.03 -0.0369134766649187 -0.0361616421344968 -0.1952 -0.5171 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E02 mock treatment -0.045 -0.0569 -0.05 -0.038 -0.169 -0.09 0.111 0.104086523335081 0.101966543060526 -0.0231 -0.1574 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E03 mock treatment -0.32 -0.332 -0.28 0.038 -0.0928 -0.05 -0.1 -0.106913476664919 -0.104735918472451 -0.2539 -0.8276 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E04 compound treatment -0.303 -0.315 -0.27 0.294 0.163 0.09 -0.28 -0.286913476664919 -0.281069771912906 -0.2657 -0.6649 3555943 CMLD3_000076 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E05 compound treatment 0.172 0.16 0.14 -0.071 -0.202 -0.11 0.208 0.201086523335081 0.196990897414549 0.1284 0.4853 3555945 CMLD3_000077 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E06 compound treatment 0.4 0.388 0.33 0.296 0.165 0.09 0.0 -0.00691347666491874 -0.00677266656108768 0.2404 0.6983 3555948 CMLD3_000078 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E07 compound treatment 0.077 0.0651 0.06 -0.548 -0.679 -0.38 -0.455 -0.461913476664919 -0.452505462757792 -0.4457 -0.7549 3555952 CMLD3_000079 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H](C)C3CCCCC3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E08 compound treatment -0.077 -0.0889 -0.08 -0.071 -0.202 -0.11 -0.037 -0.0439134766649187 -0.0430190697682922 -0.1331 -0.9397 3555954 CMLD3_000080 COc1ccc2O[C@@H]([C@@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc(OC)c(Br)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E09 mock treatment -0.273 -0.285 -0.24 0.324 0.193 0.11 -0.04 -0.0469134766649187 -0.0459579673256331 -0.1055 -0.391 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E10 mock treatment -0.214 -0.226 -0.19 0.265 0.134 0.07 0.233 0.226086523335081 0.22148171039239 0.0592 0.1953 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E11 compound treatment -1.026 -1.04 -0.89 0.377 0.246 0.14 -0.222 -0.228913476664919 -0.224251085804315 -0.5633 -0.6087 3555958 CMLD3_000081 Brc1ccc2O[C@H]([C@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E12 compound treatment -1.02 -1.03 -0.88 -0.732 -0.863 -0.48 -0.227 -0.233913476664919 -0.229149248399883 -0.917 -0.8914 3555962 CMLD3_000082 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E13 compound treatment -0.381 -0.393 -0.34 -0.731 -0.862 -0.48 -0.409 -0.415913476664919 -0.407442366878565 -0.7042 -0.9902 3555964 CMLD3_000083 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E14 compound treatment 0.143 0.131 0.11 -0.154 -0.285 -0.16 0.095 0.0880865233350813 0.0862924227547077 0.0237 0.1119 3555968 CMLD3_000084 CCOC(=O)OC[C@H]1O[C@H](CCc2ccccc2)CC[C@@H]1Oc3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E15 compound treatment -0.286 -0.298 -0.25 -0.104 -0.235 -0.13 -0.381 -0.387913476664919 -0.380012656343383 -0.4414 -0.9282 3555972 CMLD3_000085 CC(C)(C)c1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E16 compound treatment -0.781 -0.793 -0.68 0.065 -0.0658 -0.04 -0.048 -0.0549134766649187 -0.0537950274785422 -0.4435 -0.6512 3555975 CMLD3_000086 CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccccc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E17 mock treatment 0.586 0.574 0.49 0.069 -0.0618 -0.03 -0.043 -0.0499134766649187 -0.048896864882974 0.2355 0.4762 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E18 mock treatment 0.577 0.565 0.48 -0.385 -0.516 -0.29 0.095 0.0880865233350813 0.0862924227547077 0.1642 0.2893 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E19 compound treatment 0.304 0.292 0.25 -0.429 -0.56 -0.31 -0.238 -0.244913476664919 -0.239925206110133 -0.1729 -0.3723 3555978 CMLD3_000087 C[C@H](O)CCCCCCC/C=C/C=C/C(=O)N 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E20 compound treatment 0.0 -0.0119 -0.01 -0.517 -0.648 -0.36 0.4 0.393086523335081 0.385080341084367 0.0098 0.0186 3555982 CMLD3_000088 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cccc3c4ccccc4oc23)c5cccc6c7ccccc7oc56)C(O)(c8cccc9c%10ccccc%10oc89)c%11cccc%12c%13ccccc%13oc%11%12 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E21 mock treatment 0.182 0.17 0.15 -0.657 -0.788 -0.44 -0.154 -0.160913476664919 -0.157636074504588 -0.2584 -0.5324 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E22 compound treatment -1.038 -1.05 -0.9 0.35 0.219 0.12 0.2 0.193086523335081 0.18915383726164 -0.3392 -0.3665 3555987 CMLD3_000089 COC(=O)N[C@@H](c1cccc(C)c1)[C@@]2(CCCC2=O)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E23 compound treatment 0.211 0.199 0.17 0.535 0.404 0.22 -0.357 -0.363913476664919 -0.356501475884656 0.0214 0.0472 3555990 CMLD3_000090 CC1(CC2(C)C(CC1=O)c3ccc(cc3)C(F)(F)F)C=C2/C=C/c4ccc(cc4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 E24 mock treatment -0.05 -0.0619 -0.05 -0.026 -0.157 -0.09 -0.147 -0.153913476664919 -0.150778646870792 -0.1676 -0.9222 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F01 mock treatment 0.0 -0.0119 -0.01 0.25 0.119 0.07 0.158 0.151086523335081 0.148009271458867 0.1176 0.7246 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F02 mock treatment -0.522 -0.534 -0.46 -0.25 -0.381 -0.21 -0.207 -0.213913476664919 -0.20955659801761 -0.5061 -0.9292 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F03 compound treatment -1.08 -1.09 -0.93 -1.143 -1.27 -0.7 0.182 0.175086523335081 0.171520451917594 -0.8464 -0.7162 3555993 CMLD3_000091 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F04 compound treatment -1.265 -1.28 -1.09 0.29 0.159 0.09 -1.44 -1.44691347666492 -1.41744349408472 -1.3979 -0.7804 3555995 CMLD3_000092 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F05 compound treatment 0.059 0.0471 0.04 -0.889 -1.02 -0.56 -0.826 -0.832913476664919 -0.815949127348951 -0.7732 -0.7791 3555997 CMLD3_000093 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(C)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F06 mock treatment -1.478 -1.49 -1.27 0.243 0.112 0.06 0.261 0.254086523335081 0.248911420927571 -0.556 -0.4279 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F07 compound treatment -0.519 -0.531 -0.45 0.029 -0.102 -0.06 -0.04 -0.0469134766649187 -0.0459579673256331 -0.3211 -0.6985 3555999 CMLD3_000094 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3cc(OC)ccc3C2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F08 compound treatment -1.346 -1.36 -1.16 -0.275 -0.406 -0.22 -1.069 -1.07591347666492 -1.05399982949356 -1.4084 -0.8891 3556000 CMLD3_000095 COc1ccc2O[C@@H]([C@@H](OC(=O)N[C@H]3CCCc4ccccc34)C(=O)c2c1)c5ccc(OC)c(Br)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F09 mock treatment -0.208 -0.22 -0.19 -0.105 -0.236 -0.13 0.042 0.0350865233350813 0.034371899241685 -0.1639 -0.7087 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F10 mock treatment 0.355 0.343 0.29 0.417 0.286 0.16 0.192 0.185086523335081 0.18131677710873 0.3654 0.963 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F11 mock treatment -0.111 -0.123 -0.11 -0.143 -0.274 -0.15 0.091 0.0840865233350813 0.0823738926782532 -0.1005 -0.4979 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F12 compound treatment -0.452 -0.464 -0.4 -0.69 -0.821 -0.45 -0.4 -0.406913476664919 -0.398625674206542 -0.721 -0.998 3556002 CMLD3_000096 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F13 compound treatment -0.16 -0.172 -0.15 -0.179 -0.31 -0.17 0.105 0.0980865233350812 0.0960887479458441 -0.1282 -0.5228 3556004 CMLD3_000097 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F14 compound treatment -1.0 -1.01 -0.87 4.912 4.78 0.94 -0.095 -0.101913476664919 -0.0998377558768831 -0.0132 -0.0103 3556006 CMLD3_000098 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(Br)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F15 compound treatment 0.034 0.0221 0.02 -0.435 -0.566 -0.31 -0.409 -0.415913476664919 -0.407442366878565 -0.4048 -0.7877 3556008 CMLD3_000099 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(F)cc3F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F16 compound treatment -0.484 -0.496 -0.42 -0.059 -0.19 -0.1 -0.269 -0.275913476664919 -0.270293814202656 -0.4614 -0.8983 3556010 CMLD3_000100 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccc(F)cc3F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F17 mock treatment -0.182 -0.194 -0.17 -0.422 -0.553 -0.31 -0.545 -0.551913476664919 -0.540672389478019 -0.5842 -0.909 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F18 mock treatment -1.2 -1.21 -1.04 -0.25 -0.381 -0.21 0.13 0.123086523335081 0.120579560923685 -0.6502 -0.6109 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F19 compound treatment -0.391 -0.403 -0.34 -0.156 -0.287 -0.16 -0.391 -0.397913476664919 -0.389808981534519 -0.5155 -0.9478 3556012 CMLD3_000101 COc1ccccc1/C=C/C(O)C(=C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F20 compound treatment -0.75 -0.762 -0.65 -0.359 -0.49 -0.27 -0.519 -0.525913476664919 -0.515201943981065 -0.8299 -0.95 3556014 CMLD3_000102 COCn1c2ccccc2c3nnc(nc13)C(=O)OC(C)C#C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F21 compound treatment -0.409 -0.421 -0.36 -0.091 -0.222 -0.12 -0.885 -0.891913476664919 -0.873747445976656 -0.783 -0.8217 3556015 CMLD3_000103 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C3(CCCC3=O)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F22 compound treatment -0.172 -0.184 -0.16 -0.41 -0.541 -0.3 -0.333 -0.339913476664919 -0.332990295425929 -0.4556 -0.9606 1952239 CMLD3_000104 O=C1/C(=C/c2ccccc2)/Oc3ccccc13 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F23 compound treatment 0.324 0.312 0.27 -0.159 -0.29 -0.16 -0.591 -0.597913476664919 -0.585735485357247 -0.2766 -0.4169 3556016 CMLD3_000105 Cc1c2OCOc2ccc1O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 F24 compound treatment 0.13 0.118 0.1 -0.5 -0.631 -0.35 -0.571 -0.577913476664919 -0.566142834974974 -0.4698 -0.6986 3556017 CMLD3_000106 COC(=O)N[C@H](C(C(=O)C)C(=O)OC)c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G01 compound treatment -0.958 -0.97 -0.83 -0.3 -0.431 -0.24 0.696 0.689086523335081 0.675051566742003 -0.2265 -0.2068 3556019 CMLD3_000107 COc1ccc2O[C@H]([C@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G02 mock treatment -0.571 -0.583 -0.5 -1.393 -1.52 -0.84 -0.12 -0.126913476664919 -0.124328568854724 -0.8457 -0.8574 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G03 mock treatment -0.562 -0.574 -0.49 -0.2 -0.331 -0.18 0.345 0.338086523335081 0.331200552533117 -0.1976 -0.319 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G04 mock treatment 0.118 0.106 0.09 0.0 -0.131 -0.07 -0.034 -0.0409134766649187 -0.0400801722109513 -0.0125 -0.1017 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G05 compound treatment -0.111 -0.123 -0.11 0.211 0.0802 0.04 -0.615 -0.621913476664919 -0.609246665815974 -0.3868 -0.6241 3556020 CMLD3_000108 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G06 compound treatment -0.2 -0.212 -0.18 -0.694 -0.825 -0.46 -0.393 -0.399913476664919 -0.391768246572747 -0.594 -0.9462 3556022 CMLD3_000109 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G07 compound treatment 0.25 0.238 0.2 -0.159 -0.29 -0.16 -0.645 -0.651913476664919 -0.638635641389383 -0.3436 -0.4986 3556024 CMLD3_000110 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G08 mock treatment -0.536 -0.548 -0.47 -0.148 -0.279 -0.15 -0.037 -0.0439134766649187 -0.0430190697682922 -0.3843 -0.7762 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G09 compound treatment 0.185 0.173 0.15 0.4 0.269 0.15 -0.966 -0.972913476664919 -0.95309768002486 -0.3789 -0.3883 3556025 CMLD3_000111 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G10 compound treatment -1.036 -1.05 -0.9 -0.97 -1.1 -0.61 -0.312 -0.318913476664919 -0.312418012524542 -1.0489 -0.9306 3556027 CMLD3_000112 COc1ccc2C(=O)[C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G11 mock treatment -0.687 -0.699 -0.6 0.302 0.171 0.09 -0.214 -0.220913476664919 -0.216414025651406 -0.4153 -0.6464 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G12 compound treatment -0.848 -0.86 -0.74 -0.853 -0.984 -0.54 -0.63 -0.636913476664919 -0.623941153602678 -1.0986 -0.9924 3556029 CMLD3_000113 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G13 compound treatment -0.609 -0.621 -0.53 -0.069 -0.2 -0.11 0.4 0.393086523335081 0.385080341084367 -0.1479 -0.2224 3556031 CMLD3_000114 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1Cc2cc(OC)ccc2O[C@H]1c3cccc(OC)c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G14 compound treatment -0.868 -0.88 -0.75 -0.348 -0.479 -0.26 -1.556 -1.56291347666492 -1.53108086630191 -1.4711 -0.8522 3556033 CMLD3_000115 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(Br)cc3)c(c1)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G15 compound treatment -0.069 -0.0809 -0.07 0.4 0.269 0.15 0.0 -0.00691347666491874 -0.00677266656108768 0.0421 0.2561 3556035 CMLD3_000116 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(cc3)C(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G16 compound treatment -0.543 -0.555 -0.47 -1.667 -1.8 -0.99 -0.906 -0.912913476664919 -0.894319728878042 -1.3639 -0.9615 3556037 CMLD3_000117 COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccc(F)cc3F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G17 mock treatment -0.08 -0.0919 -0.08 0.516 0.385 0.21 -0.481 -0.487913476664919 -0.477975908254747 -0.1984 -0.375 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G18 compound treatment -0.259 -0.271 -0.23 -0.235 -0.366 -0.2 -0.72 -0.726913476664919 -0.712108080322906 -0.6616 -0.8529 3556038 CMLD3_000118 CC(=C)C(O)/C=C/C=C/c1ccccc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G19 mock treatment 0.0 -0.0119 -0.01 0.0 -0.131 -0.07 -1.48 -1.48691347666492 -1.45662879484927 -0.8886 -0.6093 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G20 mock treatment 0.423 0.411 0.35 0.172 0.0412 0.02 -0.036 -0.0429134766649187 -0.0420394372491786 0.1918 0.5407 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G21 compound treatment 1.76 1.75 1.1 0.048 -0.0828 -0.05 0.174 0.167086523335081 0.163683391764685 0.7025 0.6318 3556040 CMLD3_000119 COC(=O)N[C@H](CC(=O)C)c1ccc(Cl)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G22 compound treatment -0.714 -0.726 -0.62 0.25 0.119 0.07 -0.185 -0.191913476664919 -0.18800468259711 -0.4289 -0.6579 3556042 CMLD3_000120 CCCCCCCC1=CC2=CC(=O)C(C)(OC(=O)C)C(=O)C2=CN1CCc3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G23 compound treatment -1.32 -1.33 -1.14 0.064 -0.0668 -0.04 -0.273 -0.279913476664919 -0.27421234427911 -0.8372 -0.7143 3556043 CMLD3_000121 CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 G24 compound treatment -0.545 -0.557 -0.48 -0.085 -0.216 -0.12 -0.187 -0.193913476664919 -0.189963947635338 -0.4535 -0.8615 3556044 CMLD3_000122 CCCCCCC(=O)Cc1cc(OC)c(OC)cc1/C=C(/C(=O)C)\C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H01 compound treatment -0.235 -0.247 -0.21 -0.92 -1.05 -0.58 -0.417 -0.423913476664919 -0.415279427031474 -0.6969 -0.9361 3556046 CMLD3_000123 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H02 compound treatment -0.462 -0.474 -0.41 -0.483 -0.614 -0.34 -0.65 -0.656913476664919 -0.643533803984951 -0.8013 -0.9623 3556048 CMLD3_000124 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H03 mock treatment -0.323 -0.335 -0.29 0.212 0.0812 0.04 -0.615 -0.621913476664919 -0.609246665815974 -0.4912 -0.728 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H04 mock treatment 0.129 0.117 0.1 0.333 0.202 0.11 -0.179 -0.185913476664919 -0.182126887482429 0.0172 0.0728 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H05 compound treatment -0.676 -0.688 -0.59 -0.6 -0.731 -0.4 -0.207 -0.213913476664919 -0.20955659801761 -0.6938 -0.9329 3556050 CMLD3_000125 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H](C)C3CCCCC3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H06 compound treatment -1.5 -1.51 -1.29 -0.636 -0.767 -0.42 -0.621 -0.627913476664919 -0.615124460930656 -1.3462 -0.9016 3556052 CMLD3_000126 COC(=O)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H07 compound treatment -0.296 -0.308 -0.26 -0.853 -0.984 -0.54 -0.783 -0.789913476664919 -0.773824929027065 -0.9127 -0.9297 3556054 CMLD3_000127 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccco3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H08 compound treatment -0.68 -0.692 -0.59 0.143 0.0122 0.01 -0.182 -0.188913476664919 -0.185065785039769 -0.4445 -0.7171 3556056 CMLD3_000128 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H09 compound treatment -1.5 -1.51 -1.29 -0.24 -0.371 -0.2 -0.455 -0.461913476664919 -0.452505462757792 -1.1259 -0.813 3556058 CMLD3_000129 Brc1ccc2O[C@H]([C@H](OC(=O)NCCOc3ccccc3)C(=O)c2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H10 compound treatment -0.167 -0.179 -0.15 -0.871 -1.0 -0.55 0.5 0.493086523335081 0.48304359299573 -0.1291 -0.172 3556060 CMLD3_000130 Fc1ccc(cc1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H11 compound treatment 0.393 0.381 0.33 0.206 0.0752 0.04 0.097 0.0900865233350813 0.088251687792935 0.2631 0.7734 3556062 CMLD3_000131 COc1ccc2C(=O)[C@@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H12 compound treatment -0.868 -0.88 -0.75 -0.182 -0.313 -0.17 -0.219 -0.225913476664919 -0.221312188246974 -0.662 -0.8243 3556064 CMLD3_000132 COc1ccc2C(=O)[C@H](OC(=O)Nc3ccc(OC(F)F)cc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H13 mock treatment 0.0 -0.0119 -0.01 -1.0 -1.13 -0.62 0.043 0.0360865233350813 0.0353515317607987 -0.3463 -0.5531 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H14 compound treatment -1.6 -1.61 -1.38 -1.267 -1.4 -0.77 0.348 0.341086523335081 0.334139450090458 -1.0488 -0.6495 3556065 CMLD3_000133 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(cc2)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H15 compound treatment -0.062 -0.0739 -0.06 -0.213 -0.344 -0.19 -0.167 -0.173913476664919 -0.170371297253065 -0.2445 -0.9301 3556067 CMLD3_000134 Cc1cc(C)cc(C#C[C@H]2O[C@H](CO)[C@@H](Oc3ccc(cc3)C4CCCC4)C=C2)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H16 compound treatment 0.0 -0.0119 -0.01 0.182 0.0512 0.03 -0.074 -0.0809134766649187 -0.0792654729754967 -0.0353 -0.4163 3556069 CMLD3_000135 Cc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccc(cc3)C(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H17 compound treatment -0.25 -0.262 -0.22 0.057 -0.0738 -0.04 -0.346 -0.352913476664919 -0.345725518174406 -0.3524 -0.8515 3556071 CMLD3_000136 CC(=O)c1ccc(cc1)[C@H]2O[C@H](CO)[C@@H](Oc3ccc(F)cc3C)C=C2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H18 compound treatment -0.857 -0.869 -0.74 -0.103 -0.234 -0.13 -0.444 -0.450913476664919 -0.441729505047542 -0.7586 -0.868 3556073 CMLD3_000137 Clc1cc2nc3-c4ccccc4OC(CC=C)(c5ccccc5)c3nc2cc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H19 mock treatment 0.0 -0.0119 -0.01 -0.129 -0.26 -0.14 0.038 0.0310865233350813 0.0304533691652305 -0.0712 -0.4838 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H20 mock treatment -0.292 -0.304 -0.26 -0.148 -0.279 -0.15 -0.28 -0.286913476664919 -0.281069771912906 -0.4012 -0.9724 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H21 compound treatment -0.308 -0.32 -0.27 -0.077 -0.208 -0.11 0.0 -0.00691347666491874 -0.00677266656108768 -0.2281 -0.7688 3556074 CMLD3_000138 CCCc1cc2C(=O)[C@H]3O[C@H]3[C@H](O)c2c(=O)o1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H22 compound treatment -1.154 -1.17 -1.0 0.606 0.475 0.26 0.133 0.126086523335081 0.123518458481026 -0.3526 -0.3396 3556076 CMLD3_000139 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccc2ccccc2c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H23 mock treatment 0.185 0.173 0.15 0.094 -0.0368 -0.02 -0.286 -0.292913476664919 -0.286947567027588 -0.0919 -0.2842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 H24 compound treatment -0.256 -0.268 -0.23 0.919 0.788 0.44 0.125 0.118086523335081 0.115681398328117 0.186 0.368 3556078 CMLD3_000140 COC(=O)N[C@@H](c1cccc(F)c1)[C@@]2(CCCC2=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I01 compound treatment -0.105 -0.117 -0.1 -0.25 -0.381 -0.21 -0.368 -0.374913476664919 -0.367277433594906 -0.3912 -0.8996 3556080 CMLD3_000141 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4cc(OC)c(OC)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I02 compound treatment 0.048 0.0361 0.03 0.0 -0.131 -0.07 -0.286 -0.292913476664919 -0.286947567027588 -0.1896 -0.6372 3556082 CMLD3_000142 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccco3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I03 compound treatment -0.346 -0.358 -0.31 0.036 -0.0948 -0.05 -0.474 -0.480913476664919 -0.471118480620951 -0.4789 -0.8488 3555962 CMLD3_000143 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I04 mock treatment 0.37 0.358 0.31 -0.355 -0.486 -0.27 0.048 0.0410865233350813 0.0402496943563668 0.045 0.11 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I05 mock treatment -0.154 -0.166 -0.14 -0.034 -0.165 -0.09 -0.458 -0.464913476664919 -0.455444360315133 -0.3974 -0.8184 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I06 mock treatment -0.085 -0.0969 -0.08 0.154 0.0232 0.01 0.526 0.519086523335081 0.508514038492685 0.2532 0.4912 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I07 compound treatment 0.286 0.274 0.23 -0.714 -0.845 -0.47 0.211 0.204086523335081 0.19992979497189 -0.0188 -0.0336 3556084 CMLD3_000144 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccc4OCOc4c3)[C@@H](Oc2c1)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I08 compound treatment -0.654 -0.666 -0.57 0.0 -0.131 -0.07 0.087 0.0800865233350813 0.0784553626017987 -0.3252 -0.5613 3556086 CMLD3_000145 Brc1ccc2O[C@H]([C@H](OC(=O)NC3CCCC3)C(=O)c2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I09 compound treatment 0.4 0.388 0.33 0.407 0.276 0.15 -1.409 -1.41591347666492 -1.3870748859922 -0.5211 -0.3633 3556088 CMLD3_000146 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I10 compound treatment -0.5 -0.512 -0.44 0.382 0.251 0.14 0.24 0.233086523335081 0.228339138026185 -0.0407 -0.0794 3556090 CMLD3_000147 CC[C@H](C)[C@@H](NC(=O)O[C@@H]1Cc2cc(Br)ccc2O[C@H]1c3cccc(OC)c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I11 compound treatment 0.758 0.746 0.64 0.129 -0.00181 0.0 -0.481 -0.487913476664919 -0.477975908254747 0.0918 0.1152 3556092 CMLD3_000148 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I12 compound treatment -1.051 -1.06 -0.91 0.158 0.0272 0.02 -0.125 -0.131913476664919 -0.129226731450292 -0.5907 -0.6433 3556094 CMLD3_000149 CCOC(=O)CNC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I13 compound treatment -0.211 -0.223 -0.19 -0.773 -0.904 -0.5 -0.611 -0.617913476664919 -0.605328135739519 -0.7479 -0.9261 3011535 CMLD3_000150 COCOc1cc(OC)ccc1C(=O)/C=C/c2ccc3OCOc3c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I14 compound treatment 0.091 0.0791 0.07 -0.05 -0.181 -0.1 -0.3 -0.306913476664919 -0.300662422295178 -0.1922 -0.5933 3556096 CMLD3_000151 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(C)cc2C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I15 compound treatment -0.417 -0.429 -0.37 -0.259 -0.39 -0.22 -0.1 -0.106913476664919 -0.104735918472451 -0.3966 -0.9054 3556098 CMLD3_000152 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(cc2)c3ccccc3)c4ccc(cc4)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I16 compound treatment -0.9 -0.912 -0.78 -0.296 -0.427 -0.24 0.115 0.108086523335081 0.10588507313698 -0.5252 -0.6394 3556100 CMLD3_000153 Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc3ccc(cc3)C(C)(C)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I17 compound treatment 0.103 0.0911 0.08 -0.704 -0.835 -0.46 -0.458 -0.464913476664919 -0.455444360315133 -0.4843 -0.7417 3556101 CMLD3_000154 Cc1cc(F)ccc1O[C@H]2C=C[C@@H](CC=C)O[C@@H]2CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I18 compound treatment -0.077 -0.0889 -0.08 0.115 -0.0158 -0.01 0.0 -0.00691347666491874 -0.00677266656108768 -0.0528 -0.688 3556103 CMLD3_000155 COC(=O)N(CCc1ccc(OC)c(OC)c1)/C=C/c2ccc(OC)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I19 compound treatment 0.148 0.136 0.12 0.577 0.446 0.25 0.45 0.443086523335081 0.434061967040049 0.4602 0.8977 3556105 CMLD3_000156 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)C)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I20 compound treatment -0.652 -0.664 -0.57 -0.731 -0.862 -0.48 -0.762 -0.768913476664919 -0.753252646125678 -1.0376 -0.982 3556106 CMLD3_000157 CC(C)(C)OC1C2C3C2C(CC(O)CC=C)C1C3CC(O)CC=C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I21 mock treatment -0.185 -0.197 -0.17 0.1 -0.0308 -0.02 -0.36 -0.366913476664919 -0.359440373441997 -0.3145 -0.7918 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I22 mock treatment 0.276 0.264 0.23 0.2 0.0692 0.04 -0.318 -0.324913476664919 -0.318295807639224 -0.0313 -0.0798 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I23 compound treatment -0.4 -0.412 -0.35 0.308 0.177 0.1 -0.63 -0.636913476664919 -0.623941153602678 -0.507 -0.7012 2119115 CMLD3_000158 COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 I24 compound treatment 0.45 0.438 0.37 -0.352 -0.483 -0.27 -0.414 -0.420913476664919 -0.412340529474133 -0.1758 -0.2846 3556107 CMLD3_000159 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccc(Cl)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J01 compound treatment -0.583 -0.595 -0.51 -0.038 -0.169 -0.09 -0.9 -0.906913476664919 -0.88844193376336 -0.8605 -0.837 3556109 CMLD3_000160 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J02 compound treatment -1.16 -1.17 -1.0 -0.273 -0.404 -0.22 -0.5 -0.506913476664919 -0.496588926117906 -0.9941 -0.8717 3556112 CMLD3_000161 CCOC(=O)CNC(=O)O[C@@H]1[C@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J03 compound treatment -0.937 -0.949 -0.81 -0.344 -0.475 -0.26 0.111 0.104086523335081 0.101966543060526 -0.5611 -0.6533 3556115 CMLD3_000162 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(Br)cc3C2=O)c4cccc(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J04 mock treatment -0.5 -0.512 -0.44 0.0 -0.131 -0.07 0.071 0.0640865233350812 0.0627812422959805 -0.2582 -0.5763 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J05 mock treatment 0.033 0.0211 0.02 -1.0 -1.13 -0.62 0.087 0.0800865233350813 0.0784553626017987 -0.3051 -0.4842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J06 mock treatment -0.607 -0.619 -0.53 -0.213 -0.344 -0.19 -0.286 -0.292913476664919 -0.286947567027588 -0.5809 -0.9202 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J07 compound treatment -0.25 -0.262 -0.22 -0.395 -0.526 -0.29 -0.2 -0.206913476664919 -0.202699170383815 -0.4141 -0.988 3556117 CMLD3_000163 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCCOc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J08 compound treatment -1.154 -1.17 -1.0 -0.222 -0.353 -0.19 -1.714 -1.72091347666492 -1.68586280432186 -1.6615 -0.8441 3556119 CMLD3_000164 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J09 compound treatment -0.185 -0.197 -0.17 -0.682 -0.813 -0.45 -1.08 -1.08691347666492 -1.06477578720381 -0.9713 -0.8317 3556123 CMLD3_000165 CC[C@H](C)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J10 compound treatment -1.069 -1.08 -0.92 -0.516 -0.647 -0.36 0.083 0.0760865233350813 0.0745368325253441 -0.6969 -0.7013 3556129 CMLD3_000166 COc1ccc2O[C@H]([C@H](OC(=O)NS(=O)(=O)c3ccc(F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J11 compound treatment 0.061 0.0491 0.04 0.487 0.356 0.2 -0.864 -0.870913476664919 -0.853175163075269 -0.3547 -0.4046 3556130 CMLD3_000167 COc1ccc2O[C@@H]([C@@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J12 compound treatment -0.559 -0.571 -0.49 0.034 -0.0968 -0.05 -0.286 -0.292913476664919 -0.286947567027588 -0.4784 -0.8411 3556132 CMLD3_000168 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J13 compound treatment -0.458 -0.47 -0.4 -0.92 -1.05 -0.58 -0.2 -0.206913476664919 -0.202699170383815 -0.6843 -0.9314 3556134 CMLD3_000169 COCOc1ccc(OC)cc1C(=O)/C=C/c2ccc(OC)c(Br)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J14 compound treatment -0.739 -0.751 -0.64 -0.727 -0.858 -0.47 -0.333 -0.339913476664919 -0.332990295425929 -0.8366 -0.9675 3556136 CMLD3_000170 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccc(F)cc2F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J15 compound treatment -1.517 -1.53 -1.31 0.045 -0.0858 -0.05 0.042 0.0350865233350813 0.034371899241685 -0.7623 -0.5825 3556138 CMLD3_000171 CCOC(=O)OC[C@H]1O[C@@H]([C@@H](C=C1)c2cc(ccc2O)c3ccccc3)c4ccc(cc4)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J16 mock treatment -0.233 -0.245 -0.21 -0.214 -0.345 -0.19 -0.542 -0.548913476664919 -0.537733491920678 -0.5414 -0.8908 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J17 compound treatment -0.4 -0.412 -0.35 -0.452 -0.583 -0.32 -0.435 -0.441913476664919 -0.432912812375519 -0.6392 -0.9921 3556140 CMLD3_000172 COC(=O)C1(CC(=CCc2ccccc2C1C[N+](=O)[O-])C=C)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J18 mock treatment 0.22 0.208 0.18 0.448 0.317 0.18 0.167 0.160086523335081 0.15682596413089 0.2945 0.9985 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J19 compound treatment -0.424 -0.436 -0.37 -0.687 -0.818 -0.45 -0.793 -0.799913476664919 -0.783621254218201 -0.9285 -0.9491 3556141 CMLD3_000173 COc1cccc(/C=C/C(O)C(=C)C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J20 compound treatment -0.586 -0.598 -0.51 -0.419 -0.55 -0.3 -1.0 -1.00691347666492 -0.986405185674724 -1.0401 -0.903 3556143 CMLD3_000174 COC(=O)N1CCc2cc(OC)c(OC)cc2C1Cc3ccc(OC)cc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J21 mock treatment 0.038 0.0261 0.02 0.143 0.0122 0.01 -0.074 -0.0809134766649187 -0.0792654729754967 -0.029 -0.3507 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J22 mock treatment -0.061 -0.0729 -0.06 -0.559 -0.69 -0.38 0.042 0.0350865233350813 0.034371899241685 -0.2362 -0.6091 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J23 compound treatment -0.029 -0.0409 -0.03 -0.676 -0.807 -0.45 -0.826 -0.832913476664919 -0.815949127348951 -0.7487 -0.8046 3556144 CMLD3_000175 CCOC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)OC)c2cccc(C)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 J24 compound treatment 0.425 0.413 0.35 -0.432 -0.563 -0.31 0.154 0.147086523335081 0.144090741382412 0.1076 0.2185 3556146 CMLD3_000176 OC[C@@H]1CCCN1C(=O)/C=C/c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K01 compound treatment 0.304 0.292 0.25 -1.577 -1.71 -0.94 -0.88 -0.886913476664919 -0.868849283381087 -0.9023 -0.6904 3556148 CMLD3_000177 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC4CCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K02 compound treatment -0.448 -0.46 -0.39 -0.033 -0.164 -0.09 -0.692 -0.698913476664919 -0.684678369787724 -0.6746 -0.8488 3556150 CMLD3_000178 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3cccc(c3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K03 compound treatment -0.571 -0.583 -0.5 -0.5 -0.631 -0.35 -0.464 -0.470913476664919 -0.461322155429815 -0.7554 -0.9895 3556152 CMLD3_000179 COc1ccc2C(=O)[C@@H](OC(=O)NCc3ccc4OCOc4c3)[C@@H](Oc2c1)c5cccc(c5)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K04 mock treatment -0.226 -0.238 -0.2 -0.024 -0.155 -0.09 -0.2 -0.206913476664919 -0.202699170383815 -0.2839 -0.9474 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K05 compound treatment -0.037 -0.0489 -0.04 -0.485 -0.616 -0.34 -0.212 -0.218913476664919 -0.214454760613179 -0.3444 -0.8517 3011485 CMLD3_000180 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cccc(c3)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K06 compound treatment -0.269 -0.281 -0.24 -1.433 -1.56 -0.86 -0.371 -0.377913476664919 -0.370216331152247 -0.8514 -0.8774 3556154 CMLD3_000181 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K07 mock treatment -0.52 -0.532 -0.45 0.107 -0.0238 -0.01 0.417 0.410086523335081 0.401734093909298 -0.0382 -0.063 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K08 mock treatment 0.04 0.0281 0.02 0.294 0.163 0.09 -1.125 -1.13191347666492 -1.10885925056393 -0.5742 -0.516 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K09 compound treatment -0.333 -0.345 -0.29 0.378 0.247 0.14 -0.391 -0.397913476664919 -0.389808981534519 -0.3164 -0.6235 3556156 CMLD3_000182 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K10 compound treatment 0.276 0.264 0.23 0.765 0.634 0.35 0.071 0.0640865233350812 0.0627812422959805 0.369 0.8751 3556158 CMLD3_000183 COc1ccc2O[C@H]([C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K11 compound treatment -0.259 -0.271 -0.23 -0.061 -0.192 -0.11 -0.07 -0.0769134766649187 -0.0753469428990422 -0.2384 -0.8976 3556159 CMLD3_000184 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCc4ccc(OC)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K12 compound treatment -0.205 -0.217 -0.19 -0.447 -0.578 -0.32 -0.071 -0.0779134766649187 -0.0763265754181558 -0.3355 -0.8897 3556161 CMLD3_000185 COc1ccc2O[C@H]([C@H](OC(=O)NCc3ccc4OCOc4c3)C(=O)c2c1)c5ccc(OC)c(Br)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K13 mock treatment -0.154 -0.166 -0.14 -0.385 -0.516 -0.29 -0.038 -0.0449134766649187 -0.0439987022874059 -0.2719 -0.8458 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K14 compound treatment 0.44 0.428 0.37 -0.462 -0.593 -0.33 -0.556 -0.562913476664919 -0.551448347188269 -0.2962 -0.401 3556162 CMLD3_000186 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)c2cc(C)cc(C)c2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K15 mock treatment 0.0 -0.0119 -0.01 0.172 0.0412 0.02 -0.179 -0.185913476664919 -0.182126887482429 -0.0979 -0.5324 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K16 mock treatment -0.345 -0.357 -0.31 0.152 0.0212 0.01 -0.038 -0.0449134766649187 -0.0439987022874059 -0.1948 -0.6315 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K17 compound treatment 0.154 0.142 0.12 0.273 0.142 0.08 -0.115 -0.121913476664919 -0.119430406259156 0.0466 0.2482 3556164 CMLD3_000187 COC(=O)N[C@H](CC(=O)C)c1cccc(C)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K18 compound treatment -0.538 -0.55 -0.47 -0.241 -0.372 -0.21 -0.308 -0.314913476664919 -0.308499482448088 -0.5682 -0.949 3556166 CMLD3_000188 COC(=O)N[C@H](CC(=O)C)c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K19 compound treatment -0.13 -0.142 -0.12 -0.323 -0.454 -0.25 -0.45 -0.456913476664919 -0.447607300162224 -0.4733 -0.8976 3556168 CMLD3_000189 COc1ccc(OC)c(c1)[C@@H]2OCCC=C[C@H]2C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K20 compound treatment 0.038 0.0261 0.02 -0.107 -0.238 -0.13 -0.714 -0.720913476664919 -0.706230285208224 -0.4707 -0.655 3556170 CMLD3_000190 CC1=C(C)CC(C(C1)C(=O)c2ccccc2O)c3ccccc3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K21 mock treatment -0.478 -0.49 -0.42 -0.5 -0.631 -0.35 0.0 -0.00691347666491874 -0.00677266656108768 -0.447 -0.8202 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K22 compound treatment 0.375 0.363 0.31 0.583 0.452 0.25 0.391 0.384086523335081 0.376263648412344 0.5408 0.9866 3556171 CMLD3_000191 CCCCCCC1=Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)C)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K23 mock treatment -0.346 -0.358 -0.31 0.063 -0.0678 -0.04 -0.028 -0.0349134766649187 -0.0342023770962695 -0.2181 -0.703 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 K24 mock treatment -1.533 -1.54 -1.32 -0.475 -0.606 -0.33 0.208 0.201086523335081 0.196990897414549 -0.8422 -0.6117 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L01 mock treatment 0.0 -0.0119 -0.01 0.12 -0.0108 -0.01 -0.04 -0.0469134766649187 -0.0459579673256331 -0.0358 -0.7555 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L02 compound treatment -0.286 -0.298 -0.25 0.034 -0.0968 -0.05 -0.391 -0.397913476664919 -0.389808981534519 -0.403 -0.8598 3556172 CMLD3_000192 COc1ccc2O[C@H]([C@H](OC(=O)NCc3ccco3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L03 mock treatment -0.419 -0.431 -0.37 0.129 -0.00181 0.0 -0.074 -0.0809134766649187 -0.0792654729754967 -0.2591 -0.6874 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L04 mock treatment -0.556 -0.568 -0.49 0.194 0.0632 0.03 -0.231 -0.237913476664919 -0.233067778476338 -0.3947 -0.7314 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L05 compound treatment -0.367 -0.379 -0.32 0.059 -0.0718 -0.04 -0.036 -0.0429134766649187 -0.0420394372491786 -0.2342 -0.7118 3556173 CMLD3_000193 O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L06 compound treatment -0.63 -0.642 -0.55 -0.657 -0.788 -0.44 -0.929 -0.935913476664919 -0.916851276817656 -1.0976 -0.9512 3556175 CMLD3_000194 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc4ccc(OC(F)F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L07 mock treatment -0.038 -0.0499 -0.04 0.032 -0.0988 -0.05 0.16 0.153086523335081 0.149968536497094 0.0304 0.1842 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L08 mock treatment -0.583 -0.595 -0.51 -0.24 -0.371 -0.2 -0.478 -0.484913476664919 -0.475037010697406 -0.6863 -0.9459 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L09 compound treatment -0.154 -0.166 -0.14 -0.037 -0.168 -0.09 0.182 0.175086523335081 0.171520451917594 -0.0364 -0.151 3556177 CMLD3_000195 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L10 compound treatment -0.654 -0.666 -0.57 -0.258 -0.389 -0.21 -1.0 -1.00691347666492 -0.986405185674724 -1.0223 -0.882 3556179 CMLD3_000196 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc4ccc(C)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L11 compound treatment 0.37 0.358 0.31 -0.125 -0.256 -0.14 -0.185 -0.191913476664919 -0.18800468259711 -0.0134 -0.0346 3556181 CMLD3_000197 COC(=O)[C@@H](NC(=O)O[C@@H]1[C@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L12 compound treatment -0.159 -0.171 -0.15 0.436 0.305 0.17 -0.257 -0.263913476664919 -0.258538223973292 -0.1362 -0.3989 3556182 CMLD3_000198 COc1ccc2C(=O)[C@H](OC(=O)NCc3ccc4OCOc4c3)[C@H](Oc2c1)c5ccc6OCOc6c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L13 compound treatment -0.16 -0.172 -0.15 -0.6 -0.731 -0.4 -0.045 -0.0519134766649187 -0.0508561299212013 -0.3474 -0.8027 3556183 CMLD3_000199 CCCCCCC#C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L14 compound treatment -0.179 -0.191 -0.16 0.033 -0.0978 -0.05 -0.136 -0.142913476664919 -0.140002689160542 -0.2063 -0.9303 3556185 CMLD3_000200 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(cc2)C(C)(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L15 mock treatment -0.135 -0.147 -0.13 0.294 0.163 0.09 0.094 0.0870865233350813 0.0853127902355941 0.0288 0.1632 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L16 mock treatment -0.536 -0.548 -0.47 -0.379 -0.51 -0.28 -0.48 -0.486913476664919 -0.476996275735633 -0.7085 -0.9766 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L17 compound treatment -0.488 -0.5 -0.43 -0.471 -0.602 -0.33 -0.815 -0.821913476664919 -0.805173169638701 -0.9037 -0.9313 3556187 CMLD3_000201 COC(=O)CC1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L18 compound treatment -0.852 -0.864 -0.74 -0.735 -0.866 -0.48 -0.483 -0.489913476664919 -0.479935173292974 -0.9798 -0.9774 3556189 CMLD3_000202 COC(=O)C1=NOC2(C1)C=C(Br)C(=C(Br)C2=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L19 compound treatment -0.292 -0.304 -0.26 -1.031 -1.16 -0.64 -0.043 -0.0499134766649187 -0.048896864882974 -0.5489 -0.7906 3556190 CMLD3_000203 O=C1OC(=NC21CC2)C3=CCCCC3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L20 mock treatment -0.391 -0.403 -0.34 -0.333 -0.464 -0.26 -0.19 -0.196913476664919 -0.192902845192679 -0.4582 -0.9735 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L21 compound treatment 0.091 0.0791 0.07 0.286 0.155 0.09 -0.045 -0.0519134766649187 -0.0508561299212013 0.0592 0.4914 3556191 CMLD3_000204 CCCCCCC1Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)OCC)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L22 compound treatment -0.269 -0.281 -0.24 -0.216 -0.347 -0.19 0.037 0.0300865233350813 0.0294737366461168 -0.2323 -0.7526 3556192 CMLD3_000205 COC(=O)[C@@H](OCc1ccccc1)/C=C/[C@H](C)Cc2cc(Br)cc(OCc3ccccc3)c2OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L23 mock treatment 0.4 0.388 0.33 -0.789 -0.92 -0.51 0.138 0.131086523335081 0.128416621076594 -0.0277 -0.0447 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 L24 mock treatment -0.158 -0.17 -0.15 0.136 0.00519 0.0 0.056 0.0490865233350813 0.0480867545092759 -0.0544 -0.3558 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M01 mock treatment 0.333 0.321 0.27 -0.458 -0.589 -0.33 -0.118 -0.124913476664919 -0.122369303816497 -0.1 -0.2257 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M02 compound treatment -0.364 -0.376 -0.32 -0.286 -0.417 -0.23 -0.053 -0.0599134766649187 -0.0586931900741104 -0.3524 -0.8816 3556194 CMLD3_000206 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3ccc(OC)c(Br)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M03 compound treatment -0.5 -0.512 -0.44 0.5 0.369 0.2 -0.2 -0.206913476664919 -0.202699170383815 -0.2519 -0.481 3556196 CMLD3_000207 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2ccc(Br)cc2C1=O)c3cccc(OC)c3)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M04 compound treatment -0.828 -0.84 -0.72 -0.115 -0.246 -0.14 -0.417 -0.423913476664919 -0.415279427031474 -0.7328 -0.8718 3556198 CMLD3_000208 COc1ccc2C(=O)[C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M05 compound treatment -0.071 -0.0829 -0.07 0.382 0.251 0.14 -0.042 -0.0489134766649187 -0.0479172323638604 0.0116 0.0709 3556199 CMLD3_000209 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M06 compound treatment -0.318 -0.33 -0.28 -0.5 -0.631 -0.35 -0.381 -0.387913476664919 -0.380012656343383 -0.5835 -0.9927 3556201 CMLD3_000210 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N[C@H](C)C4CCCCC4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M07 compound treatment -0.224 -0.236 -0.2 0.36 0.229 0.13 0.476 0.469086523335081 0.459532412537003 0.222 0.4289 3556203 CMLD3_000211 COc1ccc2C(=O)[C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)[C@@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M08 compound treatment 0.115 0.103 0.09 0.31 0.179 0.1 0.038 0.0310865233350813 0.0304533691652305 0.1257 0.9237 3556205 CMLD3_000212 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3C2=O)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M09 mock treatment -0.808 -0.82 -0.7 0.29 0.159 0.09 -0.08 -0.0869134766649187 -0.0851432680901786 -0.4031 -0.5664 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M10 mock treatment -0.677 -0.689 -0.59 0.344 0.213 0.12 -0.25 -0.256913476664919 -0.251680796339497 -0.4174 -0.6408 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M11 compound treatment -0.135 -0.147 -0.13 -0.033 -0.164 -0.09 -0.92 -0.926913476664919 -0.908034584145633 -0.649 -0.7046 3556206 CMLD3_000213 COc1ccc2O[C@@H]([C@@H](OC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M12 compound treatment 0.061 0.0491 0.04 -0.594 -0.725 -0.4 -0.233 -0.239913476664919 -0.235027043514565 -0.3427 -0.7349 2060493 CMLD3_000214 COc1ccc2c(=O)c(coc2c1)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M13 mock treatment -0.19 -0.202 -0.17 -0.014 -0.145 -0.08 -0.056 -0.0629134766649187 -0.0616320876314513 -0.1814 -0.9072 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M14 mock treatment -0.222 -0.234 -0.2 0.036 -0.0948 -0.05 -0.158 -0.164913476664919 -0.161554604581042 -0.239 -0.9109 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M15 mock treatment 0.111 0.0991 0.08 0.0 -0.131 -0.07 -0.286 -0.292913476664919 -0.286947567027588 -0.1585 -0.5148 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M16 mock treatment -0.069 -0.0809 -0.07 0.069 -0.0618 -0.03 0.091 0.0840865233350813 0.0823738926782532 -0.0121 -0.1071 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M17 compound treatment -0.138 -0.15 -0.13 0.156 0.0252 0.01 0.182 0.175086523335081 0.171520451917594 0.0331 0.1542 3556208 CMLD3_000215 COC(=O)N[C@@H](c1ccccc1)[C@@]2(CCCC2=O)C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M18 compound treatment -0.074 -0.0859 -0.07 -0.741 -0.872 -0.48 0.045 0.0380865233350813 0.0373107967990259 -0.299 -0.6118 3556210 CMLD3_000216 COc1ccc(/C=C/NC(=O)Cc2ccc(OC)c(OC)c2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M19 compound treatment 0.345 0.333 0.28 0.179 0.0482 0.03 -0.042 -0.0489134766649187 -0.0479172323638604 0.1522 0.5246 3556212 CMLD3_000217 CCOP(=O)(CC(C(O)c1ccccc1)C(=O)C)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M20 compound treatment -1.133 -1.14 -0.98 -1.375 -1.51 -0.83 -1.407 -1.41391347666492 -1.38511562095397 -1.8453 -0.9767 3556213 CMLD3_000218 CCOC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)OC)/C=C/c2ccco2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M21 compound treatment -0.731 -0.743 -0.64 -0.143 -0.274 -0.15 -0.16 -0.166913476664919 -0.163513869619269 -0.5485 -0.8148 3556215 CMLD3_000219 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(O)(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M22 compound treatment -0.586 -0.598 -0.51 -0.533 -0.664 -0.37 -0.25 -0.256913476664919 -0.251680796339497 -0.6523 -0.9625 3556217 CMLD3_000220 COC(=O)[C@]1(CCCC1=O)[C@@H](NC(=O)O/C=C/C)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M23 compound treatment -0.7 -0.712 -0.61 -0.917 -1.05 -0.58 -0.222 -0.228913476664919 -0.224251085804315 -0.8152 -0.9375 3556219 CMLD3_000221 CC1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 M24 compound treatment 1.161 1.15 0.91 0.714 0.583 0.32 -0.25 -0.256913476664919 -0.251680796339497 0.5675 0.5676 3556220 CMLD3_000222 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N01 compound treatment -0.481 -0.493 -0.42 0.615 0.484 0.27 -0.045 -0.0519134766649187 -0.0508561299212013 -0.1182 -0.2355 3556222 CMLD3_000223 COc1ccc2C(=O)[C@@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N02 mock treatment 0.342 0.33 0.28 0.095 -0.0358 -0.02 0.76 0.753086523335081 0.737748047965276 0.5775 0.7309 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N03 compound treatment 0.357 0.345 0.3 -0.458 -0.589 -0.33 -0.217 -0.223913476664919 -0.219352923208747 -0.1441 -0.2935 3556224 CMLD3_000224 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3ccc(OC(F)F)cc3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N04 compound treatment 0.026 0.0141 0.01 0.333 0.202 0.11 -0.375 -0.381913476664919 -0.374134861228701 -0.1445 -0.3699 3556226 CMLD3_000225 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3[C@H](O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N05 compound treatment -0.538 -0.55 -0.47 0.361 0.23 0.13 -0.231 -0.237913476664919 -0.233067778476338 -0.3326 -0.6159 3556228 CMLD3_000226 COc1ccc2O[C@@H]([C@@H](O)C(=O)c2c1)c3ccc(OC)c(Br)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N06 compound treatment -0.286 -0.298 -0.25 0.033 -0.0978 -0.05 -0.231 -0.237913476664919 -0.233067778476338 -0.3128 -0.8952 3556229 CMLD3_000227 COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3C2=O)c4cccc(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N07 compound treatment -0.278 -0.29 -0.25 0.194 0.0632 0.03 -0.037 -0.0439134766649187 -0.0430190697682922 -0.1478 -0.5819 3556231 CMLD3_000228 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCCc4ccc(OC)c(OC)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N08 compound treatment -0.103 -0.115 -0.1 -0.097 -0.228 -0.13 -1.08 -1.08691347666492 -1.06477578720381 -0.7441 -0.6911 3556233 CMLD3_000229 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCCOc4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N09 mock treatment 0.192 0.18 0.15 0.182 0.0512 0.03 -0.519 -0.525913476664919 -0.515201943981065 -0.1922 -0.3569 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N10 mock treatment -0.036 -0.0479 -0.04 -0.132 -0.263 -0.15 -0.957 -0.963913476664919 -0.944280987352837 -0.6527 -0.6825 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N11 mock treatment 0.189 0.177 0.15 -0.969 -1.1 -0.61 0.214 0.207086523335081 0.20286869252923 -0.1463 -0.2223 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N12 compound treatment -0.064 -0.0759 -0.06 -0.263 -0.394 -0.22 0.0 -0.00691347666491874 -0.00677266656108768 -0.167 -0.7351 3556235 CMLD3_000230 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)NCc4ccco4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N13 mock treatment -0.115 -0.127 -0.11 0.214 0.0832 0.05 -0.143 -0.149913476664919 -0.146860116794338 -0.1209 -0.642 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N14 mock treatment 0.276 0.264 0.23 -0.045 -0.176 -0.1 -0.318 -0.324913476664919 -0.318295807639224 -0.1095 -0.2722 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N15 compound treatment -0.469 -0.481 -0.41 -0.667 -0.798 -0.44 0.087 0.0800865233350813 0.0784553626017987 -0.4467 -0.7347 3556237 CMLD3_000231 CC(=O)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c3ccc(Cl)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N16 compound treatment -0.263 -0.275 -0.24 -0.424 -0.555 -0.31 -0.56 -0.566913476664919 -0.555366877264724 -0.6334 -0.9362 3556239 CMLD3_000232 CCCCC#C[C@H]1O[C@H](CO)[C@@H](Oc2ccc(OC)cc2)C=C1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N17 compound treatment -0.529 -0.541 -0.46 -0.075 -0.206 -0.11 0.24 0.233086523335081 0.228339138026185 -0.2009 -0.3803 3556241 CMLD3_000233 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1cccc(c1)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N18 compound treatment 0.067 0.0551 0.05 -0.276 -0.407 -0.22 -0.04 -0.0469134766649187 -0.0459579673256331 -0.1291 -0.5512 3556243 CMLD3_000234 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1cccs1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N19 compound treatment -0.367 -0.379 -0.32 0.457 0.326 0.18 -0.28 -0.286913476664919 -0.281069771912906 -0.2452 -0.5271 3556191 CMLD3_000235 CCCCCCC1Cc2cc(OC)c(OC)cc2C(O1)C(C(=O)OCC)C(=O)OCC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N20 compound treatment -0.292 -0.304 -0.26 -0.536 -0.667 -0.37 -0.64 -0.646913476664919 -0.633737478793815 -0.7287 -0.9369 3556245 CMLD3_000236 COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N21 mock treatment 0.154 0.142 0.12 -0.219 -0.35 -0.19 -0.231 -0.237913476664919 -0.233067778476338 -0.176 -0.5394 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N22 compound treatment 0.467 0.455 0.39 -0.033 -0.164 -0.09 -0.286 -0.292913476664919 -0.286947567027588 0.0068 0.0137 3556247 CMLD3_000237 CCC1(CC2(CC)C(CC1=O)c3ccccc3)C=C2/C=C/c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N23 compound treatment 0.086 0.0741 0.06 0.171 0.0402 0.02 -0.042 -0.0489134766649187 -0.0479172323638604 0.0218 0.2637 3556249 CMLD3_000238 CC1(CC2(C)C(CC1=O)c3ccc(F)cc3)C=C2/C=C/c4ccc(F)cc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 N24 mock treatment 0.6 0.588 0.5 0.167 0.0362 0.02 0.24 0.233086523335081 0.228339138026185 0.4337 0.7848 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O01 compound treatment -0.167 -0.179 -0.15 -1.2 -1.33 -0.74 -0.44 -0.446913476664919 -0.437810974971088 -0.7657 -0.8806 3556251 CMLD3_000239 COc1ccc2O[C@@H]([C@@H](OC(=O)N[C@H](C)C3CCCCC3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O02 compound treatment -0.148 -0.16 -0.14 0.16 0.0292 0.02 -0.828 -0.834913476664919 -0.817908392387178 -0.5418 -0.6533 3556253 CMLD3_000240 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O03 compound treatment -0.297 -0.309 -0.26 0.4 0.269 0.15 0.032 0.0250865233350813 0.0245755740505487 -0.0524 -0.1723 3556254 CMLD3_000241 COc1ccc2C(=O)[C@@H](OC(=O)N[C@H]3CCCc4ccccc34)[C@@H](Oc2c1)c5cccc(c5)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O04 compound treatment -0.517 -0.529 -0.45 -0.531 -0.662 -0.37 -0.391 -0.397913476664919 -0.389808981534519 -0.6973 -0.9959 3556256 CMLD3_000242 COc1ccc2C(=O)[C@H](OC(=O)Nc3ccc(C)c(Br)c3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O05 compound treatment 0.194 0.182 0.16 0.343 0.212 0.12 -0.632 -0.638913476664919 -0.625900418640906 -0.2037 -0.3108 3131449 CMLD3_000243 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O06 compound treatment 0.074 0.0621 0.05 -1.133 -1.26 -0.7 -0.519 -0.525913476664919 -0.515201943981065 -0.67 -0.7706 3556257 CMLD3_000244 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N[C@H]4CCCc5ccccc45 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O07 mock treatment 0.143 0.131 0.11 -0.077 -0.208 -0.11 -0.227 -0.233913476664919 -0.229149248399883 -0.1339 -0.4785 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O08 mock treatment -0.042 -0.0539 -0.05 -0.259 -0.39 -0.22 0.174 0.167086523335081 0.163683391764685 -0.0565 -0.2057 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O09 mock treatment 0.222 0.21 0.18 -0.242 -0.373 -0.21 -0.037 -0.0439134766649187 -0.0430190697682922 -0.0401 -0.1447 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O10 compound treatment 0.346 0.334 0.29 0.25 0.119 0.07 0.538 0.531086523335081 0.520269628722049 0.5034 0.8429 3556259 CMLD3_000245 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O11 mock treatment -0.704 -0.716 -0.61 0.364 0.233 0.13 -0.5 -0.506913476664919 -0.496588926117906 -0.5657 -0.7083 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O12 mock treatment 0.226 0.214 0.18 0.389 0.258 0.14 0.333 0.326086523335081 0.319444962303753 0.3725 0.9434 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O13 compound treatment -0.087 -0.0989 -0.08 0.0 -0.131 -0.07 -0.591 -0.597913476664919 -0.585735485357247 -0.4287 -0.7191 3556261 CMLD3_000246 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O14 compound treatment 0.308 0.296 0.25 -0.429 -0.56 -0.31 0.033 0.0260865233350813 0.0255552065696623 -0.0177 -0.0441 3556263 CMLD3_000247 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(C)cc2C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O15 compound treatment -0.345 -0.357 -0.31 -0.853 -0.984 -0.54 -0.897 -0.903913476664919 -0.885503036206019 -1.0013 -0.9246 3556265 CMLD3_000248 CC(=O)c1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/c3ccc(Cl)cc3)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O16 compound treatment -0.467 -0.479 -0.41 0.0 -0.131 -0.07 -0.391 -0.397913476664919 -0.389808981534519 -0.5032 -0.8829 3556008 CMLD3_000249 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccc(F)cc3F)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O17 compound treatment -0.433 -0.445 -0.38 0.114 -0.0168 -0.01 0.114 0.107086523335081 0.104905440617867 -0.1644 -0.4166 3556266 CMLD3_000250 CC(=CCC1(CC=C(C)C)C(=O)C(=C2OC(C)(C)CCC2(CC=C(C)C)C1=O)C(=O)c3ccccc3)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O18 compound treatment 0.074 0.0621 0.05 0.0 -0.131 -0.07 -0.75 -0.756913476664919 -0.741497055896315 -0.4392 -0.588 3556267 CMLD3_000251 CC1(CC2(C)C(CC1=O)/C=C/c3ccccc3)C=C2/C=C/C=C/c4ccccc4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O19 compound treatment -0.273 -0.285 -0.24 -0.533 -0.664 -0.37 0.333 0.326086523335081 0.319444962303753 -0.168 -0.3088 1125649 CMLD3_000252 CNc1ccccc1C(=O)OCC(=O)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O20 mock treatment -0.579 -0.591 -0.51 0.161 0.0302 0.02 0.478 0.471086523335081 0.46149167757523 -0.0156 -0.0228 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O21 mock treatment -0.667 -0.679 -0.58 -0.407 -0.538 -0.3 -0.12 -0.126913476664919 -0.124328568854724 -0.5785 -0.8714 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O22 compound treatment -0.407 -0.419 -0.36 0.438 0.307 0.17 -0.067 -0.0739134766649187 -0.0724080453417013 -0.1506 -0.3737 3556269 CMLD3_000253 CNc1ccccc1C(=O)OCC(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O23 compound treatment -0.577 -0.589 -0.5 -1.0 -1.13 -0.62 -0.407 -0.413913476664919 -0.405483101840338 -0.8856 -0.9849 3556270 CMLD3_000254 COc1ccc(/C=C/NC(=O)c2ccc(OC)cc2)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 O24 compound treatment 0.343 0.331 0.28 -0.176 -0.307 -0.17 -0.276 -0.282913476664919 -0.277151241836451 -0.0944 -0.2191 3556272 CMLD3_000255 COC(=O)N[C@H](/C(=C(\C)/NCc1ccccc1)/C(=O)OC)c2ccc(Cl)cc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P01 compound treatment 0.08 0.0681 0.06 0.308 0.177 0.1 -0.32 -0.326913476664919 -0.320255072677451 -0.0947 -0.2787 3556274 CMLD3_000256 COC(=O)[C@@H](NC(=O)O[C@H]1[C@@H](Oc2cc(OC)ccc2C1=O)c3cccc(c3)C(F)(F)F)C(C)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P02 mock treatment -0.192 -0.204 -0.17 -0.36 -0.491 -0.27 0.087 0.0800865233350813 0.0784553626017987 -0.212 -0.6387 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P03 mock treatment -0.065 -0.0769 -0.07 0.552 0.421 0.23 -0.385 -0.391913476664919 -0.383931186419838 -0.1252 -0.276 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P04 compound treatment -0.3 -0.312 -0.27 -0.367 -0.498 -0.28 -1.208 -1.21491347666492 -1.19016874965036 -0.9999 -0.7997 3556276 CMLD3_000257 COc1ccc2O[C@@H]([C@@H](OC(=O)Nc3ccc(C)c(Br)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P05 compound treatment 0.156 0.144 0.12 0.471 0.34 0.19 0.185 0.178086523335081 0.174459349474935 0.2804 0.9855 3011477 CMLD3_000258 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P06 compound treatment -0.933 -0.945 -0.81 -0.944 -1.07 -0.59 -0.818 -0.824913476664919 -0.808112067196042 -1.276 -0.9907 3556277 CMLD3_000259 COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1[C@@H](Oc2ccc(OC)cc2C1=O)c3cccc(OC)c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P07 compound treatment -0.154 -0.166 -0.14 0.0 -0.131 -0.07 -0.32 -0.326913476664919 -0.320255072677451 -0.3085 -0.8627 3556279 CMLD3_000260 COc1ccc2O[C@H]([C@H](OC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)c2c1)c4ccc(OC)c(Br)c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P08 compound treatment -0.042 -0.0539 -0.05 0.12 -0.0108 -0.01 -0.08 -0.0869134766649187 -0.0851432680901786 -0.0792 -0.8166 3556280 CMLD3_000261 COc1ccc2C(=O)[C@@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@@H](Oc2c1)c4cccc(c4)C(F)(F)F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P09 mock treatment 0.2 0.188 0.16 0.182 0.0512 0.03 0.103 0.0960865233350812 0.0941294829076168 0.1636 0.8676 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P10 compound treatment -0.115 -0.127 -0.11 -0.455 -0.586 -0.32 -0.187 -0.193913476664919 -0.189963947635338 -0.3592 -0.9194 3556282 CMLD3_000262 COc1ccc2C(=O)[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H](Oc2c1)c4ccc5OCOc5c4 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P11 mock treatment 0.5 0.488 0.42 0.485 0.354 0.2 -0.032 -0.0389134766649187 -0.038120907172724 0.332 0.7177 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P12 mock treatment 0.167 0.155 0.13 -0.062 -0.193 -0.11 0.229 0.222086523335081 0.217563180315935 0.1407 0.5093 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P13 compound treatment -0.583 -0.595 -0.51 0.036 -0.0948 -0.05 -0.231 -0.237913476664919 -0.233067778476338 -0.4585 -0.8159 3556284 CMLD3_000263 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)c2ccccc2 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P14 compound treatment -1.654 -1.67 -1.42 -0.208 -0.339 -0.19 -0.308 -0.314913476664919 -0.308499482448088 -1.1086 -0.7544 3556286 CMLD3_000264 CCOC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)OCC)C#Cc2ccc(F)cc2F 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P15 compound treatment -0.3 -0.312 -0.27 0.286 0.155 0.09 -0.828 -0.834913476664919 -0.817908392387178 -0.5767 -0.667 3556288 CMLD3_000265 Cc1cc(C)cc(/C=C/[C@@H]2OC[C@@H](O)[C@H]2Oc3ccc(cc3)C4CCCC4)c1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P16 compound treatment -0.107 -0.119 -0.1 -0.871 -1.0 -0.55 -0.154 -0.160913476664919 -0.157636074504588 -0.4693 -0.8029 3556289 CMLD3_000266 Cc1cc(F)ccc1O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccc4OCOc4c3 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P17 compound treatment 0.212 0.2 0.17 0.5 0.369 0.2 0.0 -0.00691347666491874 -0.00677266656108768 0.2127 0.7984 3556073 CMLD3_000267 Clc1cc2nc3-c4ccccc4OC(CC=C)(c5ccccc5)c3nc2cc1Cl 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P18 compound treatment -0.571 -0.583 -0.5 -0.235 -0.366 -0.2 -0.125 -0.131913476664919 -0.129226731450292 -0.4791 -0.8661 3556291 CMLD3_000268 COc1ccc(cc1)C(=O)Oc2cc(OC)cc(OC)c2C(=O)C 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P19 compound treatment -0.222 -0.234 -0.2 0.156 0.0252 0.01 -0.333 -0.339913476664919 -0.332990295425929 -0.2997 -0.771 3556292 CMLD3_000269 CC(=C)C(O)/C=C/c1ccc(Br)cc1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P20 mock treatment -0.625 -0.637 -0.54 -0.538 -0.669 -0.37 -0.577 -0.583913476664919 -0.572020630089656 -0.8581 -0.984 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P21 compound treatment -0.389 -0.401 -0.34 -1.657 -1.79 -0.99 -0.941 -0.947913476664919 -0.928606867047019 -1.3045 -0.9327 3556294 CMLD3_000270 COC(=O)N[C@@H](/C=C/c1ccco1)[C@@]2(CCCC2=O)C(=O)OC 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P22 compound treatment -0.462 -0.474 -0.41 -0.333 -0.464 -0.26 -0.486 -0.492913476664919 -0.482874070850315 -0.6607 -0.971 3556296 CMLD3_000271 CC1(C)O[C@H]([C@@H](O1)C(O)(c2cc(F)c(F)c(F)c2)c3cc(F)c(F)c(F)c3)C(O)(c4cc(F)c(F)c(F)c4)c5cc(F)c(F)c(F)c5 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P23 compound treatment -0.893 -0.905 -0.77 -0.69 -0.821 -0.45 -0.757 -0.763913476664919 -0.74835448353011 -1.1407 -0.9765 3556298 CMLD3_000272 COC(=O)N[C@H](C(C(=O)C)C(=O)OCC=C)c1ccco1 1084.0002 ManualSNR(1084.0002) eIFSMM 1084.0002.2284 P24 mock treatment 0.326 0.314 0.27 0.182 0.0512 0.03 -0.412 -0.418913476664919 -0.410381264435906 -0.0655 -0.1334