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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A02 compound treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2248 -0.5656 3414725 SMP1_000002 NC(C1CC(=NO1)Cl)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A03 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.7856 0.7465 3414698 SMP1_000003 CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3198847 SMP1_000004 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)C6OC)C(C[C@H]2O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A05 compound treatment 0.12 0.0941 0.2 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.5066 -0.6312 329 SMP1_000005 CC(C)C1NC(=O)C(NC(=O)c2ccc(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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3414705 SMP1_000006 CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A07 compound treatment -0.009 -0.0349 -0.08 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2858 -0.7084 839 SMP1_000007 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A08 compound treatment -0.029 -0.0549 -0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2527 0.4187 1000141 SMP1_000008 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A09 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3459 0.7349 756 SMP1_000009 CCCCCCc1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A12 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 0.083 0.0751686417502279 0.231144517736576 0.2162 0.4379 1606 SMP1_000012 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A14 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2346 -0.5701 1000229 SMP1_000014 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A15 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.364 0.7441 3198849 SMP1_000015 NCCC(O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A16 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6094 0.7698 3074259 SMP1_000016 Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A17 compound treatment -0.138 -0.164 -0.35 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.1937 0.3212 1469 SMP1_000017 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A18 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0225 0.0562 3074401 SMP1_000018 CN(C)CCCO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A19 compound treatment -0.014 -0.0399 -0.09 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0939 0.3148 880 SMP1_000019 CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A20 compound treatment -0.035 -0.0609 -0.13 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.537 0.6405 2141034 SMP1_000020 NC(CCCNN=CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A21 compound treatment -0.041 -0.0669 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0798 0.2278 3074462 SMP1_000021 NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 A24 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B02 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 2117676 SMP1_000023 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B03 compound treatment 0.038 0.0121 0.03 0.625 0.614 2.0 0.0 -0.0078313582497721 -0.0240815250045467 1.1542 0.5778 2141035 SMP1_000024 Cn1cncc1CC(NC(=O)CCN)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B04 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.28 -0.4626 154 SMP1_000025 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@@]32CC[C@]4(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B05 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.635 0.7246 2141036 SMP1_000026 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](O)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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B06 compound treatment 0.333 0.307 0.66 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 1.4463 0.9589 899 SMP1_000027 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B07 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.0698 -0.1328 3174242 SMP1_000028 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B08 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3986 -0.7703 3198852 SMP1_000029 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc(=O)[nH]c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B09 compound treatment 0.042 0.0161 0.03 0.75 0.739 2.4 0.769 0.761168641750228 2.34060313605477 2.759 0.8223 2060 SMP1_000030 CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B10 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4437 0.6419 1000124 SMP1_000031 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B12 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3198853 SMP1_000033 COC(=O)[C@@]1(C)OC[C@]2([C@H]3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C\C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)[C@@]56OC6(C)C7C[C@H]5OC8OC=CC78O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B14 compound treatment -0.087 -0.113 -0.24 0.625 0.614 2.0 0.333 0.325168641750228 0.99989765852309 1.5898 0.7076 3198855 SMP1_000035 CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B15 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1143 0.2101 678 SMP1_000036 NCC(CC(=O)O)c1ccc(Cl)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B16 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3723 0.7714 1950 SMP1_000037 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B17 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 3074655 SMP1_000038 COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@H](O2)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B18 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0641 -0.1373 3074707 SMP1_000039 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B19 compound treatment 0.036 0.0101 0.02 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6073 0.8028 900 SMP1_000040 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B20 compound treatment -0.062 -0.0879 -0.19 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1434 -0.7383 3471542 SMP1_000041 CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B21 compound treatment 0.043 0.0171 0.04 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.679 -0.7352 952 SMP1_000042 CC(C)(S)[C@@H](N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B22 mock treatment 0.029 0.00306 0.01 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4468 -0.5904 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 B24 mock treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.5998 0.9019 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C03 compound treatment 0.167 0.141 0.3 0.875 0.864 2.81 0.375 0.367168641750228 1.12904818617522 2.4498 0.8049 1602 SMP1_000045 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C04 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.667 0.659168641750228 2.02695185461387 0.9623 0.4687 1000140 SMP1_000046 CC[C@@H]1OC(OC(C(NC(=O)c2nc(nc(N)c2C)C(CC(=O)N)NCC(N)C(=O)N)C(=O)NC(C)C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCCNC(=N)N)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]6O)[C@@H](C)[C@@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C05 compound treatment -0.012 -0.0379 -0.08 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 0.9154 0.6621 1737132 SMP1_000047 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C06 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 1.0318 0.7607 3176860 SMP1_000048 C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C07 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.324 0.7546 404 SMP1_000049 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C08 compound treatment 0.409 0.383 0.83 0.25 0.239 0.78 0.3 0.292168641750228 0.898422243939271 1.4447 0.9982 2069232 SMP1_000050 NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C09 compound treatment 0.217 0.191 0.41 0.5 0.489 1.59 0.4 0.392168641750228 1.20592350025388 1.8525 0.9089 1055735 SMP1_000051 OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C10 compound treatment -0.144 -0.17 -0.37 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.1862 0.3049 3198857 SMP1_000052 CC(O)C1(C)CCC(O1)C2(C)CCC(CC(O)C(C)C(O)C(C)/C=C/CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC(C)CCC(=O)O)O2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C12 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 1014 SMP1_000054 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C15 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0197 -0.042 1000171 SMP1_000057 C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C16 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2977 0.7622 3198859 SMP1_000058 Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C17 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 379 SMP1_000059 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C18 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 1733214 SMP1_000060 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C19 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 1.0 0.992168641750228 3.05093103814151 2.0698 0.6611 3187753 SMP1_000061 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C20 compound treatment -0.086 -0.112 -0.24 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0117 -0.0332 994 SMP1_000062 N[C@@H](CCONC(=N)N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C21 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.0249 -0.0322 349 SMP1_000063 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C22 mock treatment 0.174 0.148 0.32 -0.143 -0.154 -0.5 0.417 0.409168641750228 1.25819871382736 0.6223 0.4474 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 C24 mock treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 0.1357 0.2087 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D03 compound treatment 0.087 0.0611 0.13 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.2368 0.2924 3074003 SMP1_000066 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D04 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2135 -0.5797 3198950 SMP1_000067 CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D05 compound treatment 0.179 0.153 0.33 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.2488 -0.394 2838 SMP1_000068 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D06 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1118 0.4368 3198951 SMP1_000069 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D07 compound treatment 0.1 0.0741 0.16 -0.062 -0.0727 -0.24 0.091 0.0831686417502279 0.255744618241744 0.1034 0.27 1225 SMP1_000070 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D08 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 1268 SMP1_000071 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D09 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.7231 0.65 1010377 SMP1_000072 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D10 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.7522 0.6198 1999 SMP1_000073 Oc1c(I)cc(Cl)c2cccnc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D12 compound treatment -0.04 -0.0659 -0.14 0.429 0.418 1.36 0.091 0.0831686417502279 0.255744618241744 0.8508 0.6116 2141037 SMP1_000075 O[C@H](COc1cccc(Cl)c1)/C=C/[C@@H]2[C@@H](O)C[C@@H](O)[C@H]2C/C=C\CCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D15 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 3198953 SMP1_000078 C[C@@H]1O[C@@H](OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CCC5(O)[C@@H]4CCC3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D16 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5558 0.9999 3054850 SMP1_000079 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D17 compound treatment 0.207 0.181 0.39 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.8708 0.5401 450 SMP1_000080 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D18 compound treatment 0.083 0.0571 0.12 -0.375 -0.386 -1.25 -0.3 -0.307831358249772 -0.946585293948364 -1.1994 -0.7611 2141038 SMP1_000081 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D19 compound treatment 0.174 0.148 0.32 0.556 0.545 1.77 0.182 0.174168641750228 0.535570761488036 1.5171 0.8072 2081006 SMP1_000082 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D20 compound treatment -0.042 -0.0679 -0.15 -0.167 -0.178 -0.58 -0.091 -0.0988313582497721 -0.303907668250838 -0.5935 -0.8873 3074156 SMP1_000083 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D21 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2571 0.752 3382 SMP1_000084 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D22 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0505 -0.1145 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 D24 mock treatment 0.318 0.292 0.63 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3296 0.5223 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E02 compound treatment 0.591 0.565 1.22 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.6787 0.5184 2141039 SMP1_000086 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E03 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1621 -0.7174 3198955 SMP1_000087 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(=O)CCCC(C)CC=CC4C(O)C1=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E04 compound treatment -0.121 -0.147 -0.32 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2281 -0.3815 3414684 SMP1_000088 CC1C2C(Cc3ccccc3)NC(=O)C42OC(=O)C=CC(O)CCCC(C)CC=CC4C(O)C1=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E05 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1077 -0.2536 592 SMP1_000089 Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E06 compound treatment 0.875 0.849 1.83 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 1.08 0.5693 3198956 SMP1_000090 CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)C32)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1451 SMP1_000091 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E08 compound treatment 0.069 0.0431 0.09 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0505 0.1064 2081077 SMP1_000092 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E09 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.5 0.492168641750228 1.51342475656848 1.2372 0.7243 832268 SMP1_000093 NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0194 -0.0433 3074726 SMP1_000096 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E14 compound treatment 0.087 0.0611 0.13 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.2996 -0.4677 2080186 SMP1_000098 CC=CCC=CCCC(=O)C1OC1C(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E15 compound treatment -0.125 -0.151 -0.33 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.4445 0.4933 3074733 SMP1_000099 Nc1nc(=O)c2N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E16 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1682 -0.3054 3472295 SMP1_000100 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E17 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2328 0.2981 2141041 SMP1_000101 CCCCCCCCCCCCC/C=C/C(O)C(N)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3074792 SMP1_000102 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@H](O)CC[C@@H]3C)CCC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E19 compound treatment 0.027 0.00106 0.0 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3728 0.8193 2141042 SMP1_000103 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E20 compound treatment -0.061 -0.0869 -0.19 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1422 -0.7399 3198959 SMP1_000104 CO/N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(=O)c(O)nn3C)\c4csc(N)n4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E21 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3198960 SMP1_000105 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 E24 mock treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F02 compound treatment -0.083 -0.109 -0.23 -0.333 -0.344 -1.12 -0.125 -0.132831358249772 -0.408458095397804 -1.0165 -0.8383 980 SMP1_000107 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F03 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.0392 -0.0706 697 SMP1_000108 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F04 compound treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.3685 0.431 1001936 SMP1_000109 C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F05 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 3074864 SMP1_000110 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5CC6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F06 compound treatment -0.02 -0.0459 -0.1 0.0 -0.0107 -0.03 0.9 0.892168641750228 2.7434297818269 1.5067 0.5488 598 SMP1_000111 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F07 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2915 0.7575 3198961 SMP1_000112 CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F08 compound treatment 0.071 0.0451 0.1 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.2743 -0.5012 1048 SMP1_000113 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F09 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3001 0.7547 907310 SMP1_000114 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F10 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3719 0.858 1001923 SMP1_000115 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F12 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.2047 -0.2862 3074929 SMP1_000117 CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2C(=CC=C3C[C@@H](O)CCC3=C)CCC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F14 compound treatment 0.042 0.0161 0.03 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0233 -0.0498 935 SMP1_000119 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F15 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0176 0.0432 1532 SMP1_000120 OC[C@H]1O[C@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F16 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.056 0.0481686417502279 0.148119178531632 -0.1099 -0.3236 386 SMP1_000121 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F17 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5126 -0.7094 3188281 SMP1_000122 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F18 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2353 0.3856 3060043 SMP1_000123 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F19 compound treatment -0.04 -0.0659 -0.14 -0.25 -0.261 -0.85 0.111 0.103168641750228 0.317244869504666 -0.3882 -0.4238 3073959 SMP1_000124 COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(O[C@H]4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F20 compound treatment 0.241 0.215 0.46 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2337 0.5021 757 SMP1_000125 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F21 compound treatment 0.083 0.0571 0.12 -0.375 -0.386 -1.25 0.2 0.192168641750228 0.590920987624665 -0.3117 -0.224 3198963 SMP1_000126 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CC[C@H](C)CN6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F22 mock treatment -0.148 -0.174 -0.37 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0421 -0.0846 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 F24 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1513 0.5791 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G03 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.238 0.6896 1188 SMP1_000129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G04 compound treatment -0.018 -0.0439 -0.09 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1197 0.3516 3198964 SMP1_000130 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@H]3[C@H]2[C@@H](O)CC4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G05 compound treatment -0.052 -0.0779 -0.17 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4978 0.6426 1202 SMP1_000131 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G06 compound treatment -0.053 -0.0789 -0.17 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4703 0.6234 3419531 SMP1_000132 COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C1O)C)C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G07 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6139 -0.9966 425 SMP1_000133 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G08 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.0852 -0.1257 1028 SMP1_000134 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G09 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 962 SMP1_000135 CCC1(C(=O)NCNC1=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G10 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.2585 0.261 2060138 SMP1_000136 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.3893 -0.6628 2141045 SMP1_000138 C[C@@H]1C(=O)O[C@H]2[C@@H](O)C34[C@@H]5OC(=O)[C@]4(OC6OC(=O)[C@H](O)C63[C@@H]([C@@H]5O)C(C)(C)C)[C@@]12O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G15 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.667 -0.674831358249772 -2.07511490462297 -1.406 -0.6693 2080095 SMP1_000141 CN1C(=O)C23CC4=CC=CC(O)C4N3C(=O)C1(CO)SS2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G16 compound treatment -0.105 -0.131 -0.28 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5817 -0.9937 1000325 SMP1_000142 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G17 compound treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6302 -0.7497 3074163 SMP1_000143 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G18 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.16 -0.4133 76 SMP1_000144 CC1(C)[C@@H](O)C[C@@H]2[C@]1(O)[C@H](O)C[C@@]3(C[C@@](C)(O)C4CC[C@H]3[C@@]2(C)O)[C@@H]4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G19 compound treatment 0.083 0.0571 0.12 -0.2 -0.211 -0.68 -0.1 -0.107831358249772 -0.331582781319152 -0.5159 -0.6692 1578 SMP1_000145 CC1=NCCc2c1[nH]c3cc(O)ccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G20 compound treatment 0.185 0.159 0.34 0.333 0.322 1.05 0.182 0.174168641750228 0.535570761488036 1.1122 0.9073 818206 SMP1_000146 N[C@@H](CCCNC(=O)N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G21 compound treatment 0.136 0.11 0.24 0.375 0.364 1.18 0.333 0.325168641750228 0.99989765852309 1.3981 0.8916 1061 SMP1_000147 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G22 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.6 0.592168641750228 1.82092601288309 0.7824 0.4181 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 G24 mock treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2094 -0.6825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H03 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 1651081 SMP1_000150 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H04 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4194 -0.7771 465 SMP1_000151 NCCc1c[nH]cn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H05 compound treatment 0.038 0.0121 0.03 0.3 0.289 0.94 0.222 0.214168641750228 0.658571264013878 0.9383 0.8169 2141046 SMP1_000152 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H06 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.7193 -0.8277 3075214 SMP1_000153 C/C=C\1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H07 compound treatment 0.08 0.0541 0.12 0.083 0.0723 0.24 0.1 0.0921686417502279 0.283419731310059 0.3667 0.9493 1105 SMP1_000154 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H08 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 -0.071 -0.0788313582497721 -0.242407416987917 -0.0922 -0.1947 3198966 SMP1_000155 CN1=Cc2cc3OCOc3cc2CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H09 compound treatment 0.08 0.0541 0.12 -0.091 -0.102 -0.33 0.111 0.103168641750228 0.317244869504666 0.0596 0.1261 2080102 SMP1_000156 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H10 compound treatment -0.045 -0.0709 -0.15 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.1324 -0.2742 3198967 SMP1_000157 CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H12 compound treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.083 0.0751686417502279 0.231144517736576 0.184 0.2763 1055159 SMP1_000159 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H15 compound treatment -0.029 -0.0549 -0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0947 0.2783 718 SMP1_000162 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H16 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5657 0.9997 3199060 SMP1_000163 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]32)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H17 compound treatment -0.021 -0.0469 -0.1 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.5364 0.703 3075215 SMP1_000164 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H18 compound treatment -0.043 -0.0689 -0.15 0.2 0.189 0.62 -0.222 -0.229831358249772 -0.706734314022971 -0.1385 -0.1459 2141049 SMP1_000165 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H19 compound treatment 0.0 -0.0259 -0.06 -0.167 -0.178 -0.58 -0.2 -0.207831358249772 -0.639084037633758 -0.7348 -0.8511 2141050 SMP1_000166 O[C@@H]1COC2[C@H](O)COC12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 760 SMP1_000167 N[C@@H]1CONC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H21 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4429 -0.734 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H22 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 H24 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I02 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4965 -0.869 1476 SMP1_000169 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I03 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1321 -0.2433 3172730 SMP1_000170 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I04 compound treatment 0.036 0.0101 0.02 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6036 0.5758 1506 SMP1_000171 OCc1cc(=O)c(O)co1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I05 compound treatment 0.364 0.338 0.73 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.799 0.9228 949 SMP1_000172 OC(=O)c1cc(O)c2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I06 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2717 0.6927 439 SMP1_000173 CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(=O)C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I07 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.333 -0.340831358249772 -1.04806070853218 -0.892 -0.7835 3199061 SMP1_000174 OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I08 compound treatment 0.237 0.211 0.46 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.063 -0.0628 2117250 SMP1_000175 CC1OC(CC(O)C1OC2CC(O)C(OC3CC(OC(=O)C)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)OC5CCC6(C)C(CCC7C6CC(O)C8(C)C(CCC78O)C9=CC(=O)OC9)C5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I09 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0653 0.2064 1589 SMP1_000176 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I12 compound treatment 0.269 0.243 0.52 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 0.107 0.1764 1000323 SMP1_000179 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I14 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 2141052 SMP1_000181 CN1[C@H](CC(O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I15 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7807 0.7037 3199063 SMP1_000182 CCCCC[C@@H](O)C1C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C(=CC=CC=CC=CC=CC(O)C(C)OC1=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I16 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.5355 -0.6302 3199064 SMP1_000183 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I17 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4194 -0.7771 2139 SMP1_000184 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]32)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I18 compound treatment 0.261 0.235 0.51 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.2962 0.4074 1134 SMP1_000185 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I19 compound treatment -0.079 -0.105 -0.23 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.3891 0.2721 2141053 SMP1_000186 OC[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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I20 compound treatment 0.111 0.0851 0.18 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3448 -0.4427 2141054 SMP1_000187 C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I21 mock treatment 0.029 0.00306 0.01 0.125 0.114 0.37 -0.182 -0.189831358249772 -0.583733811497129 -0.1186 -0.1714 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 I24 mock treatment 0.286 0.26 0.56 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.5449 0.5813 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J02 compound treatment -0.025 -0.0509 -0.11 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 -0.1316 -0.2564 683 SMP1_000189 Cc1ncc([N+](=O)[O-])n1CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J03 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4912 -0.8388 3075222 SMP1_000190 CC1C[C@H](C)C(=O)C(C1)[C@@H](O)CC2CC(=O)NC(=O)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1077 SMP1_000191 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J05 compound treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.3868 0.4267 82 SMP1_000192 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J06 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.667 0.659168641750228 2.02695185461387 1.4756 0.7153 3199066 SMP1_000193 CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J07 compound treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0366 0.0586 3075223 SMP1_000194 COC1=C[C@@]23CCCN3CCc4cc5OCOc5cc4[C@@H]2[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J08 compound treatment 0.038 0.0121 0.03 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5708 0.817 1528 SMP1_000195 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J09 compound treatment 0.333 0.307 0.66 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5566 0.7538 281 SMP1_000196 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J10 compound treatment 0.12 0.0941 0.2 -0.111 -0.122 -0.4 -0.071 -0.0788313582497721 -0.242407416987917 -0.2513 -0.4963 438 SMP1_000197 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J12 compound treatment 0.348 0.322 0.69 0.556 0.545 1.77 1.091 1.08316864175023 3.19159440962357 3.2671 0.8791 1538 SMP1_000199 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J14 compound treatment 0.522 0.496 1.07 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.5929 0.5058 2178 SMP1_000201 NCc1cc(O)no1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J15 compound treatment -0.182 -0.208 -0.45 -0.091 -0.102 -0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.6855 -0.9925 1060170 SMP1_000202 COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1055 SMP1_000203 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J17 compound treatment -0.077 -0.103 -0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0463 0.1171 3177283 SMP1_000204 O[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC6CCC6)c54 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J18 compound treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.0926 -0.0864 929 SMP1_000205 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J19 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0252 -0.0496 3189051 SMP1_000206 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J20 compound treatment 0.172 0.146 0.31 0.4 0.389 1.27 1.6 1.59216864175023 3.80977132322843 3.1121 0.7728 2141056 SMP1_000207 COC(=O)[C@H](N)Cc1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J21 mock treatment 0.19 0.164 0.35 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.2274 0.3722 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J22 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0042 -0.0123 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 J24 mock treatment 0.217 0.191 0.41 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.2974 0.3001 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K03 compound treatment -0.029 -0.0549 -0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1023 -0.8137 3173760 SMP1_000210 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K04 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3587 0.7849 1092 SMP1_000211 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K05 compound treatment -0.212 -0.238 -0.51 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5272 -0.8358 1010814 SMP1_000212 CC(=CCCC(=CCO)C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3199069 SMP1_000213 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K07 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 2141057 SMP1_000214 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K08 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.0497 -0.1021 3075226 SMP1_000215 CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@@]32C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K09 compound treatment 0.13 0.104 0.22 0.429 0.418 1.36 1.3 1.29216864175023 3.47566957487543 2.9214 0.7813 747 SMP1_000216 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3180381 SMP1_000217 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K12 compound treatment 0.364 0.338 0.73 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.0299 -0.0284 3199070 SMP1_000219 C[C@H]1O[C@@H](OC/2CC3OC(O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K15 compound treatment 0.174 0.148 0.32 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0374 -0.0776 3199071 SMP1_000222 C[C@@H](C[C@H](O)[C@H]1C[C@@H]2CC[C@@]3(CC[C@@H](O3)/C=C/[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K16 compound treatment 0.217 0.191 0.41 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 0.231 0.2029 3199072 SMP1_000223 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K17 compound treatment -0.207 -0.233 -0.5 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3352 -0.4696 1001980 SMP1_000224 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K18 compound treatment 0.25 0.224 0.48 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.2074 0.2853 3075228 SMP1_000225 CCC/1CCC2OC3(CC[C@@H](C)C(C[C@H](C)O)O3)[C@H](C)C(OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C1)[C@H]2C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 2141058 SMP1_000226 CCCCCc1cc(O)cc(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K20 compound treatment 0.143 0.117 0.25 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 0.065 0.1216 1001920 SMP1_000227 CNC[C@H](O)c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K21 mock treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.6146 0.9326 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K22 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 K24 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L03 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.5604 -0.683 1066 SMP1_000230 OC1OCC=C2OC(=O)C=C12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L04 compound treatment 0.261 0.235 0.51 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 1.2778 0.9554 652 SMP1_000231 COc1c(O)cc(O)c2c(=O)c(coc12)c3ccc(O)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L05 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 -0.1 -0.107831358249772 -0.331582781319152 -0.6192 -0.8115 3199074 SMP1_000232 CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)C(CC[C@@]3(O)[C@@]52O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@@]87O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L06 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2114 0.4262 3470993 SMP1_000233 COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L07 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.6605 -0.7978 907471 SMP1_000234 CC(O)C1NC(=O)C(C)NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c(SCC(NC1=O)C(=O)N4CC(O)CC4C(=O)NC(C)C(=O)N2)[nH]c5ccccc35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L08 compound treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0921 -0.2169 1511 SMP1_000235 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L09 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.6962 0.5768 3046406 SMP1_000236 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L10 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 924 SMP1_000237 NC(=N)NC(=N)Nc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L12 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.4169 0.9529 1355 SMP1_000239 CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L15 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7807 0.7037 1258 SMP1_000242 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L16 compound treatment -0.087 -0.113 -0.24 -0.2 -0.211 -0.68 0.333 0.325168641750228 0.99989765852309 0.0413 0.0334 1001531 SMP1_000243 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L17 compound treatment 3.913 3.89 3.56 0.222 0.211 0.69 0.889 0.881168641750228 2.7096046436323 4.0176 0.8873 3199167 SMP1_000244 CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC1=O)C(C)O)NC(=O)C(CCN)NC(=O)C(N)C(C)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L18 compound treatment 0.08 0.0541 0.12 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 0.0108 0.0107 3075229 SMP1_000245 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L19 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 -0.1 -0.107831358249772 -0.331582781319152 -0.6192 -0.8115 3075230 SMP1_000246 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L20 compound treatment -0.045 -0.0709 -0.15 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2532 0.3989 740 SMP1_000247 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L21 mock treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.6574 0.7377 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L22 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.167 0.159168641750228 0.489445573040845 0.4386 0.7424 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 L24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M02 compound treatment 0.238 0.212 0.46 -0.25 -0.261 -0.85 0.125 0.117168641750228 0.36029504538871 -0.0173 -0.0168 3075231 SMP1_000249 CCCCCCCCCCCCCC=CC(O)C(N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M03 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.6855 0.8347 3075232 SMP1_000250 COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 3075233 SMP1_000251 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M05 compound treatment -0.174 -0.2 -0.43 0.375 0.364 1.18 0.444 0.436168641750228 1.3412240530323 1.2093 0.6571 353 SMP1_000252 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M06 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3199169 SMP1_000253 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M07 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3971 0.6549 3199170 SMP1_000254 COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@H]4C=C)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M08 compound treatment 0.176 0.15 0.32 -0.111 -0.122 -0.4 0.4 0.392168641750228 1.20592350025388 0.6546 0.4998 3199171 SMP1_000255 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M09 compound treatment 0.375 0.349 0.75 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.4576 0.5071 1011756 SMP1_000256 Oc1ccc2nc3ccc(=O)cc3oc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M12 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.364 0.356168641750228 1.09522304798062 1.0225 0.855 3199172 SMP1_000259 C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M14 compound treatment -0.034 -0.0599 -0.13 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.095 -0.1725 1380 SMP1_000261 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M15 compound treatment 1.478 1.45 2.55 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 2.2989 0.8378 2141061 SMP1_000262 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M16 compound treatment 0.44 0.414 0.89 0.333 0.322 1.05 0.444 0.436168641750228 1.3412240530323 1.8947 0.9859 2551 SMP1_000263 COc1cc(NC(C)CCCN)c2ncccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M17 compound treatment -0.043 -0.0689 -0.15 -0.017 -0.0277 -0.09 0.0 -0.0078313582497721 -0.0240815250045467 -0.1517 -0.8646 3199174 SMP1_000264 COC1C=COC2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)C)c(O)c4c(O)c3C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M18 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 1.0 0.992168641750228 3.05093103814151 1.6173 0.508 2141062 SMP1_000265 CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)C2COC(=O)CNC(=O)/C=C/[C@](O)(CCl)[C@@H](C)Oc3ccc(cc3)[C@H](NC1=O)C(=O)N(C)[C@@H](Cc4ccccc4)C(=O)N[C@H]([C@@H](C)O)C(=O)N2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M19 compound treatment -0.04 -0.0659 -0.14 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1536 -0.2735 291 SMP1_000266 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M20 compound treatment -0.182 -0.208 -0.45 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5011 -0.8375 2141063 SMP1_000267 N[C@@H](CCCNC=NNO)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M21 mock treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 M24 mock treatment -0.185 -0.211 -0.45 -0.333 -0.344 -1.12 0.273 0.265168641750228 0.815396904734327 -0.4369 -0.3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N02 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4909 0.6471 3471131 SMP1_000269 CCC(C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C5CCC(O)(CC)C(C)O5)C(O)C=C3)C(C)CC2C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N03 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.1058 -0.1852 3075421 SMP1_000270 CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N04 compound treatment 0.273 0.247 0.53 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6903 0.7937 3199176 SMP1_000271 OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N05 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.6413 0.6542 429 SMP1_000272 NCCc1c[nH]c2ccc(O)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N06 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3777 0.5721 2141064 SMP1_000273 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 3069775 SMP1_000274 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N08 compound treatment 0.333 0.307 0.66 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.5829 0.7674 3199177 SMP1_000275 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N09 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5054 0.7515 795 SMP1_000276 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N10 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.2257 -0.282 2141065 SMP1_000277 CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N12 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.143 -0.150831358249772 -0.463808321534433 -0.4819 -0.8397 3075481 SMP1_000279 CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N14 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1053 -0.228 324 SMP1_000281 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N15 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.5332 0.6876 1149 SMP1_000282 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N16 compound treatment -0.094 -0.12 -0.26 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1945 -0.3417 1241 SMP1_000283 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N17 compound treatment -0.087 -0.113 -0.24 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 -0.2087 -0.3746 799 SMP1_000284 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N18 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0698 0.0893 3199269 SMP1_000285 C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N19 compound treatment -0.091 -0.117 -0.25 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 0.8809 0.682 197 SMP1_000286 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N20 compound treatment 0.296 0.27 0.58 -0.125 -0.136 -0.44 -0.086 -0.0938313582497721 -0.288532605435108 -0.0851 -0.1084 999 SMP1_000287 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N21 mock treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1453 -0.2961 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N22 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.6296 -0.8354 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 N24 mock treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0112 0.0223 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O03 compound treatment 0.071 0.0451 0.1 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4388 0.6321 2141067 SMP1_000290 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O04 compound treatment 0.24 0.214 0.46 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2212 0.3226 856 SMP1_000291 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O05 compound treatment 0.089 0.0631 0.14 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4387 0.6515 1000110 SMP1_000292 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O06 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1113 0.1413 3075485 SMP1_000293 O=c1cc[nH]c(=S)[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O07 compound treatment 0.167 0.141 0.3 0.556 0.545 1.77 0.5 0.492168641750228 1.51342475656848 2.0729 0.8818 312 SMP1_000294 CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O08 compound treatment -0.042 -0.0679 -0.15 -0.2 -0.211 -0.68 0.8 0.792168641750228 2.4359285255123 0.9264 0.3655 3199272 SMP1_000295 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]61CCC(C)CO6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O09 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.7798 0.675 1813 SMP1_000296 N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O10 compound treatment 0.042 0.0161 0.03 -0.444 -0.455 -1.48 0.3 0.292168641750228 0.898422243939271 -0.3147 -0.1819 3075541 SMP1_000297 O=C1CNC2(CCN(CCc3ccccc3)CC2)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O12 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1245 -0.3776 2141068 SMP1_000299 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O15 compound treatment 0.13 0.104 0.22 0.444 0.433 1.41 0.444 0.436168641750228 1.3412240530323 1.7172 0.877 3199275 SMP1_000302 C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O16 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2152 0.3362 3075543 SMP1_000303 C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O17 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.6819 -0.8905 1075 SMP1_000304 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O18 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.625 0.617168641750228 1.89780132696174 1.0969 0.5778 1040 SMP1_000305 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(Cc4ccccc4)NC(=O)C5CCCN5C(=O)C(Cc6ccccc6)NC1=O)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O19 compound treatment 0.042 0.0161 0.03 0.444 0.433 1.41 0.091 0.0831686417502279 0.255744618241744 0.981 0.685 3199276 SMP1_000306 CC(C)CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)O[C@H]1O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O20 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5972 -0.8322 1000019 SMP1_000307 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O21 mock treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6105 0.8855 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O22 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4507 0.7119 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 O24 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P03 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3199277 SMP1_000310 CCCC(NC)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P04 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5101 -0.7068 3075550 SMP1_000311 COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)C4CC[C@@H]5C3(CC6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)C7(O)[C@@H](O)CC56O)O[C@@]42O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P05 compound treatment 0.233 0.207 0.45 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.8263 0.9609 1000109 SMP1_000312 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P06 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 3177546 SMP1_000313 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P07 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2802 0.741 3069234 SMP1_000314 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P08 compound treatment 0.042 0.0161 0.03 0.2 0.189 0.62 0.3 0.292168641750228 0.898422243939271 0.8941 0.8205 3177541 SMP1_000315 CCC1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P09 compound treatment 0.231 0.205 0.44 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.3149 0.3136 1000116 SMP1_000316 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P10 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3413 0.7819 3199278 SMP1_000317 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H](O)CC2(C)C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P12 compound treatment 0.522 0.496 1.07 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 0.5104 0.4308 1076 SMP1_000319 Cc1cccc(C)c1NC2=NCCCS2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P15 compound treatment -0.125 -0.151 -0.33 0.4 0.389 1.27 0.111 0.103168641750228 0.317244869504666 0.726 0.5399 1002031 SMP1_000322 C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P16 compound treatment 0.087 0.0611 0.13 0.333 0.322 1.05 0.889 0.881168641750228 2.7096046436323 2.2454 0.7721 3173242 SMP1_000323 Nc1nc2cc(Cl)ccc2o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P17 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 2076 SMP1_000324 CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P18 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1426 0.1775 3075553 SMP1_000325 O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P19 compound treatment 0.2 0.174 0.38 -0.3 -0.311 -1.01 2.333 2.32516864175023 4.39283209973121 2.1697 0.4797 1002002 SMP1_000326 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P20 compound treatment -0.226 -0.252 -0.54 0.1 0.0893 0.29 -0.2 -0.207831358249772 -0.639084037633758 -0.5149 -0.5801 2141071 SMP1_000327 Nc1nc(=O)c2nc(cnc2[nH]1)[C@H](O)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P21 mock treatment -0.208 -0.234 -0.5 0.2 0.189 0.62 0.364 0.356168641750228 1.09522304798062 0.6965 0.5145 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P22 mock treatment -0.111 -0.137 -0.3 0.1 0.0893 0.29 -0.091 -0.0988313582497721 -0.303907668250838 -0.1782 -0.347 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1461 P24 mock treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 0.182 0.174168641750228 0.535570761488036 -0.11 -0.1186 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A02 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.403 0.5164 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A03 compound treatment 0.238 0.212 0.46 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.23 0.501 1965042 CMLD1_000003 CCCC=C(CCC)[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A04 compound treatment -0.061 -0.0869 -0.19 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1309 -0.2495 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A05 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.0895 0.1559 1965044 CMLD1_000005 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A06 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2977 0.7622 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A07 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.6819 -0.8905 1965046 CMLD1_000007 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A08 compound treatment -0.244 -0.27 -0.58 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3699 -0.634 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A09 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5054 0.7515 1965048 CMLD1_000009 CCCCC=C[C@@H](NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A12 compound treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1728 0.4792 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A14 compound treatment -0.008 -0.0339 -0.07 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.5624 0.7218 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A15 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.5723 0.5718 1965054 CMLD1_000015 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A16 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A17 compound treatment -0.091 -0.117 -0.25 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4141 -0.8142 1965056 CMLD1_000017 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)C(C)(C)C)c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A18 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3915 0.8579 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A19 compound treatment -0.042 -0.0679 -0.15 1.143 1.13 3.45 0.25 0.242168641750228 0.744671615781968 2.3346 0.6617 1965058 CMLD1_000019 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A20 compound treatment 0.135 0.109 0.24 -0.375 -0.386 -1.25 0.455 0.447168641750228 1.37504919122691 0.2057 0.1097 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A21 compound treatment 0.364 0.338 0.73 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 1.1751 0.7696 1965060 CMLD1_000021 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 A24 mock treatment -0.036 -0.0619 -0.13 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4809 -0.9313 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B02 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.4758 -0.8696 1965062 CMLD1_000023 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B03 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 1965063 CMLD1_000024 COCCn1c(cc2[C@H]3[C@H](CN(C(=O)c4ccccc4)[C@@]3(Cc5ccccc5)C(=O)OC)Cc21)C(=O)N6CCCC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B04 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.3897 0.447 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B05 compound treatment 0.03 0.00406 0.01 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.193 0.5331 1965065 CMLD1_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B06 compound treatment -0.043 -0.0689 -0.15 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.589 -0.6843 1965066 CMLD1_000027 CC(NP(=O)(c1ccccc1)c2ccccc2)C3(CC(=C)c4ccccc4)CC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B07 compound treatment 0.048 0.0221 0.05 0.111 0.1 0.33 0.375 0.367168641750228 1.12904818617522 0.8676 0.7377 1965067 CMLD1_000028 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B08 compound treatment 0.214 0.188 0.41 0.375 0.364 1.18 -0.1 -0.107831358249772 -0.331582781319152 0.7265 0.561 1965068 CMLD1_000029 COC(=O)C1(C)NCC2=C(C)C(=O)C(C)C2=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B09 compound treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.5725 0.994 1965069 CMLD1_000030 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B10 compound treatment 0.238 0.212 0.46 0.125 0.114 0.37 1.111 1.10316864175023 3.22100916775471 2.3382 0.7141 1965070 CMLD1_000031 COC(=O)C1(Cc2ccccc2)NCC3=C(C(C)C)C(=O)C(C)C3=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B12 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3129 0.5813 1965072 CMLD1_000033 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCc5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B14 compound treatment -0.056 -0.0819 -0.18 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.086 0.2135 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B15 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.6376 0.5376 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B16 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 0.0294 0.0502 1965076 CMLD1_000037 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(F)cc5)C=C21)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B17 compound treatment -0.128 -0.154 -0.33 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4226 -0.854 1965077 CMLD1_000038 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B18 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1038 -0.19 1965078 CMLD1_000039 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B19 compound treatment 0.182 0.156 0.34 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.506 -0.5151 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B20 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2659 0.4929 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B21 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4134 0.768 1965081 CMLD1_000042 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CNCC7=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B22 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 B24 mock treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.0187 0.0237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C03 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 -0.1004 -0.1992 1965084 CMLD1_000045 CCCC=C(CCC)[C@@H](NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C04 compound treatment -0.231 -0.257 -0.55 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.0517 0.0721 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C05 compound treatment 0.361 0.335 0.72 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.0223 -0.0248 1965086 CMLD1_000047 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C06 compound treatment 0.016 -0.00994 -0.02 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.0238 -0.0241 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C07 compound treatment 0.04 0.0141 0.03 0.1 0.0893 0.29 0.727 0.719168641750228 2.21145260840264 1.4619 0.6554 1965088 CMLD1_000049 CCCCC=C[C@@H](NC(=O)CCc1ccccc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C08 compound treatment -0.167 -0.193 -0.42 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.8991 -0.754 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C09 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2813 -0.8272 1965090 CMLD1_000051 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C10 compound treatment 0.045 0.0191 0.04 -0.556 -0.567 -1.84 0.111 0.103168641750228 0.317244869504666 -0.8568 -0.4582 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C12 compound treatment 0.125 0.0991 0.21 -0.3 -0.311 -1.01 0.091 0.0831686417502279 0.255744618241744 -0.3122 -0.2935 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C15 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1965096 CMLD1_000057 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C16 compound treatment 0.208 0.182 0.39 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.4211 -0.4541 1965097 CMLD1_000058 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C17 compound treatment -0.064 -0.0899 -0.19 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.343 -0.8262 1965098 CMLD1_000059 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NS(=O)(=O)c3cccc4cccnc34)c5ccc(cc5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C18 compound treatment 0.04 0.0141 0.03 -0.1 -0.111 -0.36 0.5 0.492168641750228 1.51342475656848 0.6835 0.4393 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C19 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1493 -0.2938 1965100 CMLD1_000061 CC(C)(C)C(=O)N[C@@H](c1ccc(Cl)cc1)[C@]2(C)C[C@H]2C3CCCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C20 compound treatment -0.043 -0.0689 -0.15 0.167 0.156 0.51 0.077 0.0691686417502279 0.2126944423577 0.3304 0.579 1965101 CMLD1_000062 CCCCC=C[C@@H](NC(=O)OCC#C)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1965060 CMLD1_000063 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C22 mock treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 C24 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.3102 0.3642 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D03 compound treatment 0.074 0.0481 0.1 0.3 0.289 0.94 0.222 0.214168641750228 0.658571264013878 0.9831 0.8527 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D04 compound treatment 0.12 0.0941 0.2 -0.085 -0.0957 -0.31 0.111 0.103168641750228 0.317244869504666 0.1207 0.2471 1965105 CMLD1_000067 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D05 compound treatment 0.208 0.182 0.39 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.5785 0.9911 1965106 CMLD1_000068 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D06 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2036 0.7028 1965107 CMLD1_000069 CC(=O)N1CC2(CC2)CC1c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D07 compound treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2004 -0.5529 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D08 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 -0.1066 -0.2471 1965109 CMLD1_000071 COC(=O)C1(C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D09 compound treatment 0.308 0.282 0.61 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1463 0.2113 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D10 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.2574 0.2839 1965111 CMLD1_000073 COC(=O)C1(Cc2ccccc2)NCC3=C(C(=O)C(C)C3=C1)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D12 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.8289 0.7157 1965113 CMLD1_000075 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccco5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D15 compound treatment 0.08 0.0541 0.12 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1375 -0.3913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D16 compound treatment 0.167 0.141 0.3 0.818 0.807 2.62 0.111 0.103168641750228 0.317244869504666 1.8741 0.7042 1965116 CMLD1_000079 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(F)cc6)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D17 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 -0.25 -0.257831358249772 -0.792834665791061 -0.1759 -0.1991 1965117 CMLD1_000080 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D18 compound treatment 0.154 0.128 0.28 -0.1 -0.111 -0.36 0.6 0.592168641750228 1.82092601288309 1.003 0.5345 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D19 compound treatment 0.16 0.134 0.29 0.4 0.389 1.27 0.889 0.881168641750228 2.7096046436323 2.462 0.8194 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D20 compound treatment 0.286 0.26 0.56 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4673 0.7427 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D21 compound treatment 0.429 0.403 0.87 0.1 0.0893 0.29 0.083 0.0751686417502279 0.231144517736576 0.8028 0.8496 1965121 CMLD1_000084 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D22 mock treatment -0.074 -0.0999 -0.22 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.1386 0.1512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 D24 mock treatment 0.385 0.359 0.77 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 0.1775 0.1537 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E02 compound treatment -0.061 -0.0869 -0.19 0.333 0.322 1.05 -0.222 -0.229831358249772 -0.706734314022971 0.0888 0.0695 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E03 compound treatment -0.058 -0.0839 -0.18 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5232 -0.9621 1965124 CMLD1_000087 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E04 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0843 0.152 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E05 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.404 0.5868 1965126 CMLD1_000089 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E06 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E07 compound treatment -0.129 -0.155 -0.33 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4239 -0.8541 1965128 CMLD1_000091 CCCCC=C[C@@H](NC(=O)C(C)(C)C)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E08 compound treatment -0.057 -0.0829 -0.18 -0.333 -0.344 -1.12 0.1 0.0921686417502279 0.283419731310059 -0.5847 -0.5012 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E09 compound treatment -0.052 -0.0779 -0.17 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0466 0.1406 1965130 CMLD1_000093 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccc(cc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E12 compound treatment 0.037 0.0111 0.02 -0.1 -0.111 -0.36 0.077 0.0691686417502279 0.2126944423577 -0.0712 -0.17 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E14 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 1965134 CMLD1_000098 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E15 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.496 -0.8493 1965135 CMLD1_000099 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E16 compound treatment 0.087 0.0611 0.13 -0.333 -0.344 -1.12 0.375 0.367168641750228 1.12904818617522 0.0828 0.0519 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E17 compound treatment -0.304 -0.33 -0.71 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.7997 -0.8357 1965137 CMLD1_000101 CC(=CC1CCCCC1)[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E18 compound treatment -0.077 -0.103 -0.22 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2546 0.3525 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E19 compound treatment 0.04 0.0141 0.03 -0.333 -0.344 -1.12 0.2 0.192168641750228 0.590920987624665 -0.2864 -0.2265 1965139 CMLD1_000103 C[C@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E20 compound treatment -0.049 -0.0749 -0.16 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3618 -0.7693 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E21 compound treatment -0.077 -0.103 -0.22 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4322 0.5572 1965141 CMLD1_000105 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3cccc(Cl)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 E24 mock treatment 0.214 0.188 0.41 0.125 0.114 0.37 0.167 0.159168641750228 0.489445573040845 0.7312 0.9932 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F02 compound treatment 0.0 -0.0259 -0.06 0.5 0.489 1.59 -0.286 -0.293831358249772 -0.903535118064319 0.3645 0.1992 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F03 compound treatment 0.409 0.383 0.83 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.6512 0.7331 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F04 compound treatment -0.05 -0.0759 -0.16 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.107 0.1246 1965145 CMLD1_000109 CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5cccc(OC)c5)CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F05 compound treatment 0.174 0.148 0.32 -0.429 -0.44 -1.43 -0.1 -0.107831358249772 -0.331582781319152 -0.8324 -0.5543 1965146 CMLD1_000110 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F06 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3113 0.7407 1965147 CMLD1_000111 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F07 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.031 -0.0668 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F08 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2391 0.3927 1965149 CMLD1_000113 CCCCCC1=C2CNC(C)(C=C2C(C)C1=O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F09 compound treatment -0.227 -0.253 -0.55 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.4185 0.3754 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F10 compound treatment -0.077 -0.103 -0.22 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 0.8815 0.4933 1965151 CMLD1_000115 CCCCCC1=C2CNC(Cc3ccccc3)(C=C2C(C)C1=O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F12 compound treatment -0.042 -0.0679 -0.15 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.4102 -0.453 1965153 CMLD1_000117 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(OC)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F14 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3417 -0.7836 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F16 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 1965157 CMLD1_000121 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(cc5)C(F)(F)F)C=C21)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F17 compound treatment 0.048 0.0221 0.05 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2281 0.6076 1965158 CMLD1_000122 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F18 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.7243 0.9183 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F19 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.111 0.103168641750228 0.317244869504666 -0.3384 -0.3733 1965159 CMLD1_000124 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F20 compound treatment -0.071 -0.0969 -0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1546 -0.7251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F21 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4104 0.45 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F22 mock treatment -0.045 -0.0709 -0.15 -0.071 -0.0817 -0.27 0.2 0.192168641750228 0.590920987624665 0.0996 0.1496 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 F24 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G03 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 1965164 CMLD1_000129 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccccc1)c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G04 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.5785 0.5778 1965165 CMLD1_000130 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G05 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1123 -0.7901 1965166 CMLD1_000131 CCCC=C(CCC)[C@@H](NS(=O)(=O)CC)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G06 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G07 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.5158 0.7757 1965168 CMLD1_000133 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G08 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.2631 -0.4774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G09 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.2338 -0.3755 1965170 CMLD1_000135 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccco2)c3ccccc3C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G10 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.1884 0.3492 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G12 compound treatment -0.208 -0.234 -0.5 0.333 0.322 1.05 0.182 0.174168641750228 0.535570761488036 0.623 0.4866 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G15 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.9529 0.7692 1965176 CMLD1_000141 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G16 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G17 compound treatment -0.102 -0.128 -0.28 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1932 -0.6923 1965178 CMLD1_000143 CC(=CC1CCCCC1)[C@@H](NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G18 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G19 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.333 -0.340831358249772 -1.04806070853218 -0.8135 -0.7258 1965180 CMLD1_000145 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G20 compound treatment 0.36 0.334 0.72 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.004 -0.0045 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G21 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.5 -0.507831358249772 -1.56158780657758 -0.7662 -0.4821 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G22 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0805 0.1129 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 G24 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3311 -0.8585 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H03 compound treatment -0.16 -0.186 -0.4 -0.364 -0.375 -1.22 -0.125 -0.132831358249772 -0.408458095397804 -1.1705 -0.8697 1965185 CMLD1_000150 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H04 compound treatment 0.4 0.374 0.81 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.8633 0.9156 1965186 CMLD1_000151 CCCC[C@H]1C[C@@H]1[C@@H]2N(C[C@](O)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H05 compound treatment -0.083 -0.109 -0.23 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.2336 0.2033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H06 compound treatment 0.24 0.214 0.46 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.6173 0.9785 1965147 CMLD1_000153 CC1N(CC(O)(CC21CC2)c3ccccc3)P(=O)(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H07 compound treatment 0.167 0.141 0.3 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0461 -0.0977 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H08 compound treatment -0.071 -0.0969 -0.21 0.2 0.189 0.62 0.4 0.392168641750228 1.20592350025388 0.9309 0.6795 1965189 CMLD1_000155 CCCC1(NCC2=C(C)C(=O)C(C)C2=C1)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H09 compound treatment 0.179 0.153 0.33 -0.091 -0.102 -0.33 0.083 0.0751686417502279 0.231144517736576 0.1331 0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H10 compound treatment 0.036 0.0101 0.02 0.333 0.322 1.05 0.583 0.575168641750228 1.7686507993096 1.6387 0.7971 1965191 CMLD1_000157 COC(=O)C1(CC(C)C)NCC2=C(C)C(=O)C(C)C2=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H12 compound treatment 0.16 0.134 0.29 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.4299 0.4588 1965193 CMLD1_000159 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H15 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5599 -0.7531 1965196 CMLD1_000162 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)o7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H16 compound treatment -0.04 -0.0659 -0.14 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3552 -0.433 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H17 compound treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3704 -0.8155 1965198 CMLD1_000164 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H18 compound treatment 0.375 0.349 0.75 0.3 0.289 0.94 0.3 0.292168641750228 0.898422243939271 1.4962 0.9957 1965199 CMLD1_000165 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H19 compound treatment 0.292 0.266 0.57 0.1 0.0893 0.29 0.25 0.242168641750228 0.744671615781968 0.9288 0.944 1965200 CMLD1_000166 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H20 compound treatment 0.276 0.25 0.54 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 0.1157 0.1867 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H21 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.3719 -0.4566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H22 mock treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3296 -0.8426 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 H24 mock treatment 0.037 0.0111 0.02 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 -0.2753 -0.3446 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I02 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1189 -0.251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I03 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4388 0.9341 1965205 CMLD1_000171 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I04 compound treatment -0.034 -0.0599 -0.13 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3081 0.4405 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I05 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 1965207 CMLD1_000173 CCCC=C(CCC)[C@@H](NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I07 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.7338 0.5722 1965209 CMLD1_000175 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I08 compound treatment -0.036 -0.0619 -0.13 0.222 0.211 0.69 0.444 0.436168641750228 1.3412240530323 1.0939 0.7231 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I09 compound treatment -0.062 -0.0879 -0.19 -0.125 -0.136 -0.44 -0.625 -0.632831358249772 -1.94596437697083 -1.4876 -0.7422 1965211 CMLD1_000177 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3037 0.7261 1965214 CMLD1_000180 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I14 compound treatment 0.136 0.11 0.24 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.7417 0.9142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I15 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.2515 -0.2351 1965217 CMLD1_000183 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I16 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2926 0.7502 1965219 CMLD1_000185 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccccc2)[C@]3(C)C[C@H]3C4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I18 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I19 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1468 -0.1985 1965221 CMLD1_000187 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccs2)c3ccccc3C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I20 compound treatment 0.212 0.186 0.4 0.0 -0.0107 -0.03 10.0 9.99216864175023 6.07227569341283 3.7174 0.6108 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I21 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.0191 -0.0255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 I24 mock treatment -0.296 -0.322 -0.69 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.6693 -0.8135 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J02 compound treatment -0.04 -0.0659 -0.14 -0.091 -0.102 -0.33 0.25 0.242168641750228 0.744671615781968 0.157 0.1899 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J03 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2964 -0.4375 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J04 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0435 -0.0805 1965227 CMLD1_000193 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@](CO)(CC32CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J05 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.125 0.117168641750228 0.36029504538871 -0.3136 -0.3399 1965228 CMLD1_000194 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J06 compound treatment 0.063 0.0371 0.08 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.2844 0.3294 1965229 CMLD1_000195 OC1(CN(CC2(CC2)C1)P(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J07 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0667 -0.1335 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J08 compound treatment 0.029 0.00306 0.01 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.382 0.8173 1965231 CMLD1_000197 CCCC1(NCC2=C(C(C)C)C(=O)C(C)C2=C1)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J09 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4009 0.7695 1965232 CMLD1_000198 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J10 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 1965233 CMLD1_000199 COC(=O)C1(CC(C)C)NCC2=C(C(C)C)C(=O)C(C)C2=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1965235 CMLD1_000201 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cccc(Cl)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J14 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0238 -0.0454 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J15 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.6889 0.9812 1965238 CMLD1_000204 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J16 compound treatment 0.182 0.156 0.34 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.4325 0.4685 1965239 CMLD1_000205 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J17 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3763 0.7825 1965240 CMLD1_000206 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J18 compound treatment -0.054 -0.0799 -0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1334 -0.752 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J19 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1906 0.5907 1965242 CMLD1_000208 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J20 compound treatment -0.018 -0.0439 -0.09 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3431 0.6892 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J21 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3986 -0.7703 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J22 mock treatment 0.182 0.156 0.34 0.125 0.114 0.37 -0.3 -0.307831358249772 -0.946585293948364 -0.1377 -0.1285 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 J24 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.1728 -0.2593 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K03 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3387 0.7683 1965247 CMLD1_000213 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K04 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3892 -0.4561 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K05 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.2903 0.2653 1965249 CMLD1_000215 CCCC=C(CCC)[C@@H](NC(=O)C(C)(C)C)c1ccc(cc1)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K06 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0144 0.0308 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K07 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.213 -0.2959 1965251 CMLD1_000217 CCCCC=C[C@@H](NC(=O)c1ccc(cc1)C(=O)OC)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K08 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.258 0.2624 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K09 compound treatment -0.13 -0.156 -0.34 0.3 0.289 0.94 -0.182 -0.189831358249772 -0.583733811497129 0.0119 0.0103 1965253 CMLD1_000219 CCCC=C(CCC)[C@@H](NC(=O)Cc1ccccc1)c2ccc(cc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K10 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2674 0.586 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K12 compound treatment -0.261 -0.287 -0.62 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.4527 -0.3964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K15 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0683 -0.1333 1965259 CMLD1_000225 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.556 -0.563831358249772 -1.73378851011375 -0.945 -0.5434 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K17 compound treatment -0.098 -0.124 -0.27 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0201 0.0477 1965261 CMLD1_000227 COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccco2)[C@]3(C)C[C@H]3C4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K18 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1426 0.1775 1965262 CMLD1_000228 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K19 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 1965263 CMLD1_000229 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K20 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.4741 -0.6067 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K21 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4444 0.7062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K22 mock treatment -0.042 -0.0679 -0.15 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3507 0.4428 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 K24 mock treatment -0.04 -0.0659 -0.14 -0.4 -0.411 -1.34 0.375 0.367168641750228 1.12904818617522 -0.2011 -0.1146 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L03 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L04 compound treatment 0.174 0.148 0.32 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.7971 0.8982 1965269 CMLD1_000235 CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@H](CC32CC3)c4cccc(OC)c4)C(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L05 compound treatment 0.083 0.0571 0.12 0.333 0.322 1.05 0.375 0.367168641750228 1.12904818617522 1.3279 0.8593 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L06 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0318 -0.0763 1965271 CMLD1_000237 C=C(CC1(CNP(=O)(c2ccccc2)c3ccccc3)CC1)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L07 compound treatment 0.208 0.182 0.39 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.1827 -0.2314 1965272 CMLD1_000238 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L08 compound treatment 0.267 0.241 0.52 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.5892 0.7887 1965273 CMLD1_000239 CCCC1(NCC2=C(C(=O)C(C)C2=C1)c3ccccc3)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L09 compound treatment 0.414 0.388 0.84 0.4 0.389 1.27 0.25 0.242168641750228 0.744671615781968 1.6437 0.9725 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.4652 0.739 1965275 CMLD1_000241 COC(=O)C1(CC(C)C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L12 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.7226 0.8165 1965277 CMLD1_000243 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cc(F)cc(F)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L15 compound treatment 0.28 0.254 0.55 -0.182 -0.193 -0.63 -0.059 -0.0668313582497721 -0.205507266230164 -0.1641 -0.1914 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L16 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5477 0.7712 1965281 CMLD1_000247 CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccccc6)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L17 compound treatment -0.036 -0.0619 -0.13 -0.1 -0.111 -0.36 0.857 0.849168641750228 2.61120424161162 1.2227 0.4633 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L18 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5736 -0.8257 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L19 compound treatment 0.292 0.266 0.57 -0.1 -0.111 -0.36 -0.083 -0.0908313582497721 -0.27930756774567 -0.0378 -0.0517 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L20 compound treatment 0.37 0.344 0.74 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.5417 0.6965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L21 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0052 0.0103 1965285 CMLD1_000252 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCN6CNCC6=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L22 mock treatment 0.172 0.146 0.31 0.1 0.0893 0.29 0.167 0.159168641750228 0.489445573040845 0.632 0.9718 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 L24 mock treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2442 -0.6661 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M02 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.0056 -0.0094 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M03 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 1965288 CMLD1_000255 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M04 compound treatment 0.038 0.0121 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2157 0.5777 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M05 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0503 0.0782 1965290 CMLD1_000257 CCCC=C(CCC)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M06 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -0.5993 -0.5601 1965090 CMLD1_000258 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M07 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4736 -0.7213 1965291 CMLD1_000259 CCCCC=C[C@@H](NC(=O)c1ccco1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M08 compound treatment 0.172 0.146 0.31 -0.333 -0.344 -1.12 -0.364 -0.371831358249772 -1.14338609798971 -1.1234 -0.6895 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M09 compound treatment 0.136 0.11 0.24 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5723 0.7033 1965293 CMLD1_000261 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M12 compound treatment -0.087 -0.113 -0.24 -0.667 -0.678 -2.2 0.429 0.421168641750228 1.29509886458511 -0.6648 -0.259 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M14 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.5018 -0.4689 1965298 CMLD1_000266 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M15 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 1965299 CMLD1_000267 CCCC[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M16 compound treatment 0.304 0.278 0.6 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.9643 0.9547 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 1965301 CMLD1_000269 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(Cl)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M18 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.077 -0.1469 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M19 compound treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5935 -0.7251 1965303 CMLD1_000271 CCCC=C(CCC)[C@@H](NC(=O)Oc1ccc(F)cc1)c2ccc(cc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M20 compound treatment 0.138 0.112 0.24 -0.222 -0.233 -0.76 0.636 0.628168641750228 1.93162646515635 0.818 0.3917 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M21 mock treatment -0.174 -0.2 -0.43 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.0089 0.0094 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 M24 mock treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.2559 -0.8263 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N02 compound treatment 0.1 0.0741 0.16 0.0 -0.0107 -0.03 -0.143 -0.150831358249772 -0.463808321534433 -0.1956 -0.3978 1965306 CMLD1_000274 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N03 compound treatment 0.042 0.0161 0.03 0.667 0.656 2.13 0.0 -0.0078313582497721 -0.0240815250045467 1.238 0.5801 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N04 compound treatment -0.089 -0.115 -0.25 -0.3 -0.311 -1.01 0.667 0.659168641750228 2.02695185461387 0.4441 0.1949 1965308 CMLD1_000276 COC(=O)c1ccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N05 compound treatment -0.25 -0.276 -0.59 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.5722 -0.5568 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N06 compound treatment -0.037 -0.0629 -0.14 -0.25 -0.261 -0.85 0.222 0.214168641750228 0.658571264013878 -0.1874 -0.1732 1965310 CMLD1_000278 O=P(NCC1(CC2(CO2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N07 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5092 0.7498 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N08 compound treatment 0.159 0.133 0.29 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.956 0.9389 1965312 CMLD1_000280 CCCCCC1=C2CNC(CCC)(C=C2C(C)C1=O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N09 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 0.667 0.659168641750228 2.02695185461387 1.4214 0.6596 1965313 CMLD1_000281 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCN7CCOCC7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N10 compound treatment -0.062 -0.0879 -0.19 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.378 -0.7864 1965314 CMLD1_000282 CCCCCC1=C2CNC(CC(C)C)(C=C2C(C)C1=O)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N12 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0112 0.0223 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N14 compound treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 0.0377 0.0773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N15 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.546 0.4792 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N16 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2736 0.512 1965320 CMLD1_000288 CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccccc5)C=C21)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N17 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1836 0.3282 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N18 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.4955 0.7694 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N19 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.7138 0.956 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N20 compound treatment 0.138 0.112 0.24 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.9164 0.9333 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N21 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N22 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.066 0.0844 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 N24 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O03 compound treatment 0.077 0.0511 0.11 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6547 0.6211 1965327 CMLD1_000295 CCCC=C(CCC)[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O04 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O05 compound treatment 0.029 0.00306 0.01 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2272 -0.6189 1965328 CMLD1_000297 CCCC=C(CCC)[C@@H](NS(=O)(=O)c1cccs1)c2ccc(cc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O06 compound treatment -0.031 -0.0569 -0.12 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.115 -0.2425 1965329 CMLD1_000298 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O07 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 -0.167 -0.174831358249772 -0.537608623049938 -0.5438 -0.7809 1965330 CMLD1_000299 CCCCC=C[C@@H](NC(=O)c1cccs1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O08 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.636 0.628168641750228 1.93162646515635 1.2247 0.6297 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O09 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.0888 0.1911 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O12 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 -0.083 -0.0908313582497721 -0.27930756774567 -0.61 -0.9824 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O15 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.1568 -0.2613 1965338 CMLD1_000307 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O16 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.0895 0.1559 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O17 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 1965340 CMLD1_000309 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccco2)c3ccc(Cl)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O18 compound treatment -0.043 -0.0689 -0.15 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.7861 -0.8409 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O19 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 1965342 CMLD1_000311 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O20 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0478 -0.1199 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O21 mock treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1876 -0.4047 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O22 mock treatment -0.254 -0.28 -0.6 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.5599 -0.8121 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 O24 mock treatment -0.038 -0.0639 -0.14 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2986 0.6128 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P03 compound treatment 0.269 0.243 0.52 -0.091 -0.102 -0.33 0.222 0.214168641750228 0.658571264013878 0.4919 0.544 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P04 compound treatment 0.029 0.00306 0.01 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1166 0.164 1965347 CMLD1_000316 COC(=O)c1ccc(cc1)C23CC3(C2)C(NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P05 compound treatment -0.029 -0.0549 -0.12 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.0685 0.238 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P06 compound treatment 0.37 0.344 0.74 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.9726 0.9326 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P07 compound treatment 0.25 0.224 0.48 -0.364 -0.375 -1.22 0.0 -0.0078313582497721 -0.0240815250045467 -0.4383 -0.3344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P08 compound treatment 0.407 0.381 0.82 -0.455 -0.466 -1.51 0.727 0.719168641750228 2.21145260840264 0.877 0.3129 1965351 CMLD1_000320 COC(=O)C1(Cc2ccccc2)NCC3=C(C)C(=O)C(C)C3=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P09 compound treatment 0.423 0.397 0.86 0.455 0.444 1.44 0.167 0.159168641750228 0.489445573040845 1.6108 0.921 1965352 CMLD1_000321 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P10 compound treatment 0.533 0.507 1.09 0.2 0.189 0.62 0.182 0.174168641750228 0.535570761488036 1.2957 0.9499 1965353 CMLD1_000322 CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P12 compound treatment 0.107 0.0811 0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.067 0.3724 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P15 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 0.0327 0.0674 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P16 compound treatment 0.036 0.0101 0.02 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.199 -0.5955 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P17 compound treatment -0.023 -0.0489 -0.11 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1135 0.3303 1965360 CMLD1_000329 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3C(=C)C(=O)C=C3CN1C(=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P18 compound treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5506 -0.9807 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P19 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0729 0.1508 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P20 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3119 0.7599 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P21 mock treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1944 0.5911 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P22 mock treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0388 0.0709 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1462 P24 mock treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3052 -0.647 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A02 mock treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4239 -0.8378 2065622 ICCB6_000002 OCCCCCCCCCc1ccc(C=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A03 mock treatment -0.208 -0.234 -0.5 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.7418 -0.8157 2065623 ICCB6_000003 CC1(C)OC(=O)C=C(CC(O)c2ccccc2)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A04 mock treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0128 0.0259 2065624 ICCB6_000004 CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H]1OCCCc4ccc(C=O)o4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A05 mock treatment 0.167 0.141 0.3 -0.222 -0.233 -0.76 0.556 0.548168641750228 1.68562546010466 0.712 0.3803 2065625 ICCB6_000005 Clc1ccccc1C(CC(=O)c2ccccc2)C(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A06 mock treatment 0.026 5.91E-5 0.0 0.111 0.1 0.33 0.667 0.659168641750228 2.02695185461387 1.3586 0.6618 2065626 ICCB6_000006 OCCCCCCCCCCc1ccc(C=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A07 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0553 0.1707 2065627 ICCB6_000007 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)CCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A08 mock treatment -0.026 -0.0519 -0.11 0.25 0.239 0.78 0.056 0.0481686417502279 0.148119178531632 0.4701 0.5877 2065628 ICCB6_000008 OC[C@H](COCCCc1ccc(C=O)o1)OCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A09 mock treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.4005 0.5314 2065629 ICCB6_000009 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C(C)C)N1C(=O)CCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A12 mock treatment 0.06 0.0341 0.07 0.125 0.114 0.37 0.364 0.356168641750228 1.09522304798062 0.8893 0.7674 2065632 ICCB6_000012 OCc1ccc(CCc2ccc(C=O)o2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A14 mock treatment 0.25 0.224 0.48 1.0 0.989 3.22 0.5 0.492168641750228 1.51342475656848 3.0096 0.839 2065634 ICCB6_000014 OCCOCCOCCCc1ccc(C=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A15 mock treatment -0.083 -0.109 -0.23 -0.25 -0.261 -0.85 0.25 0.242168641750228 0.744671615781968 -0.1949 -0.1692 ICCB6_000015 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A16 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 2065635 ICCB6_000016 OCC1CC2CCN1CC2CCc3ccc(C=O)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A17 mock treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1801 0.2499 1952805 ICCB6_000017 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(cc2c(coc12)C(O)(c3ccccc3)c4ccccc4)c5cc(I)cc(I)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A18 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.556 0.548168641750228 1.68562546010466 1.1374 0.6629 2065636 ICCB6_000018 OCCCCNC(=O)OCCCc1ccc(C=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A19 mock treatment 0.152 0.126 0.27 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5922 0.7183 1952839 ICCB6_000019 Oc1ccccc1C#CC#Cc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A20 mock treatment 0.423 0.397 0.86 1.25 1.24 3.6 0.773 0.765168641750228 2.35290318630736 3.9307 0.8965 2065637 ICCB6_000020 OCCCCc1ccc(C=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A21 mock treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4668 0.7255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 A24 mock treatment -0.1 -0.126 -0.27 -0.125 -0.136 -0.44 0.154 0.146168641750228 0.449470409719946 -0.1519 -0.2215 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B02 mock treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3088 0.759 2065639 ICCB6_000024 OB1OC(COCc2ccccc2)CC=C1C(=C)CCCc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B03 mock treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.3643 -0.4187 2065640 ICCB6_000025 CC1(C)OC(=O)C=C(CC(O)C2CCCCC2)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B04 mock treatment -0.082 -0.108 -0.23 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2258 0.3229 2065641 ICCB6_000026 CC(C)C(=C)C1=CCC(COCc2ccccc2)OB1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B05 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.2859 -0.3477 2065642 ICCB6_000027 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B06 mock treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4706 0.758 2065643 ICCB6_000028 CCCC(=C)C1=CCC(COCc2ccccc2)OB1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B07 mock treatment -0.06 -0.0859 -0.19 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.338 -0.822 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B08 mock treatment 0.036 0.0101 0.02 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.1681 -0.2342 2065645 ICCB6_000030 O[C@@H]([C@H](Oc1ccccc1)C=C)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B10 mock treatment -0.073 -0.0989 -0.21 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.6897 -0.7103 2065647 ICCB6_000032 O[C@H](COCc1ccccc1)[C@H](Oc2ccccc2)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B12 mock treatment 0.667 0.641 1.38 0.0 -0.0107 -0.03 -0.4 -0.407831358249772 -1.25408655026297 0.0538 0.0288 2065649 ICCB6_000034 CC(C)C(=C)C(=O)CCC(COCc1ccccc1)OC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B14 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 2065651 ICCB6_000036 CCCC(=C=CC[C@@H](OC(=O)Nc1ccc(Br)cc1)c2ccccc2)CCOC(=O)Nc3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B15 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 1952458 ICCB6_000037 Fc1ccc(cc1Br)[C@@H]2C3=C(C[C@@H]4C2=CCn5n4c(=O)n(c6ccccc6)c5=O)C(=O)OC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B16 mock treatment -0.033 -0.0589 -0.13 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.0522 0.065 2065652 ICCB6_000038 CC(C)C(=C=CC[C@H](COCc1ccccc1)OC(=O)c2ccc(Br)cc2)CCOC(=O)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B17 mock treatment 0.115 0.0891 0.19 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3115 0.7435 1952808 ICCB6_000039 CCCCCc1cc2ccccc2o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B18 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2828 -0.653 2065653 ICCB6_000040 CC1(C)OC[C@@H](C=C)[C@H](CCc2ccccc2)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B19 mock treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0123 -0.0279 1952842 ICCB6_000041 COC(=O)Cc1cc(cc(I)c1O)c2cc(F)cc(I)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B20 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 2065654 ICCB6_000042 CCC[C@@]1(CCO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)O[C@@H](Cc4ccccc4)CC=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B21 mock treatment -0.25 -0.276 -0.59 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.1428 -0.2034 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B22 mock treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.6 0.592168641750228 1.82092601288309 0.9372 0.4875 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 B24 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.369 -0.5757 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C03 mock treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.0992 -0.1144 2065657 ICCB6_000047 COC(=O)c1cn2c(c1C(=O)OC)c(=O)n(C)c3ccccc32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C04 mock treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.1552 0.2522 2065658 ICCB6_000048 C[C@@H]([C@H](O)c1ccc(CCCCCCO)o1)C(=O)N2[C@H](COC2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C05 mock treatment -0.094 -0.12 -0.26 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 0.6801 0.6467 2065659 ICCB6_000049 C[Si](C)(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3Cl)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C06 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1034 0.2648 2065660 ICCB6_000050 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C08 mock treatment 0.037 0.0111 0.02 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.0773 -0.1472 2065662 ICCB6_000052 CC(C)[C@@H]1N(C(=O)[C@@H](C)[C@H](O)c2ccc(CCCCCCO)o2)C(=O)OC1(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C09 mock treatment 0.391 0.365 0.79 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.598 0.7143 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C10 mock treatment 0.167 0.141 0.3 0.25 0.239 0.78 0.079 0.0711686417502279 0.218844467483992 0.7511 0.8698 2065664 ICCB6_000054 COC(=O)[C@H](Cc1ccccc1)NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C12 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2509 0.749 2065666 ICCB6_000056 CCc1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C15 mock treatment 0.375 0.349 0.75 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.5863 0.5452 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C16 mock treatment 0.32 0.294 0.63 0.667 0.656 2.13 0.75 0.742168641750228 2.282177897355 2.9155 0.9145 2065668 ICCB6_000060 COc1cccc(C)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C17 mock treatment 0.13 0.104 0.22 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.0639 -0.0771 1952809 ICCB6_000061 CC(=O)Oc1ccccc1C#Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C18 mock treatment -0.036 -0.0619 -0.13 0.333 0.322 1.05 0.556 0.548168641750228 1.68562546010466 1.5011 0.7546 2065669 ICCB6_000062 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccc(C#N)cc2)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C19 mock treatment 0.024 -0.00194 0.0 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.172 0.5258 1952773 ICCB6_000063 CCCNC(=O)c1cc(cc2c3C(=O)OC4(CCCC4)c3oc12)c5cc(F)cc(F)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C20 mock treatment 0.188 0.162 0.35 0.556 0.545 1.77 1.091 1.08316864175023 3.19159440962357 3.068 0.8365 2065670 ICCB6_000064 CCOC(=O)CNC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C21 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1513 0.5791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C22 mock treatment 1.13 1.1 2.24 1.667 1.66 4.09 1.143 1.13516864175023 3.26702119120895 5.5412 0.9732 2065671 ICCB6_000066 OCCCCCCc1ccc(/C=C/COC(=O)Nc2ccccc2F)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 C24 mock treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.4351 0.3065 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D03 mock treatment -0.156 -0.182 -0.39 0.3 0.289 0.94 -0.111 -0.118831358249772 -0.365407919513759 0.1056 0.0976 2065674 ICCB6_000069 CCOC(=O)C1[C@H](CCc2ccccc2)O[C@H](CCc3ccccc3)CC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D04 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 2065675 ICCB6_000070 CC(C)[Si](OC[C@H]1OB(O)CC=C1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D05 mock treatment 0.086 0.0601 0.13 -0.048 -0.0587 -0.19 0.111 0.103168641750228 0.317244869504666 0.1478 0.3768 2065676 ICCB6_000071 C[Si](C)(C(N[Si](=O)(=O)c1ccccc1)c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D06 mock treatment 0.08 0.0541 0.12 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4181 0.9383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D07 mock treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 0.0232 0.0491 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D08 mock treatment 0.167 0.141 0.3 0.3 0.289 0.94 -0.182 -0.189831358249772 -0.583733811497129 0.3816 0.3324 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D09 mock treatment 0.174 0.148 0.32 -0.4 -0.411 -1.34 0.167 0.159168641750228 0.489445573040845 -0.304 -0.2086 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D10 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D12 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3411 0.5753 2065683 ICCB6_000078 CC(C)[Si](OCC(O)/C(=C\CO)/C)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D15 mock treatment 0.12 0.0941 0.2 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.9024 0.9141 2065685 ICCB6_000081 CCOCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOCC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D16 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 2065686 ICCB6_000082 CC(C)[Si](OC[C@@H](O)[C@@]1(C)OC(C)(C)OC1CO)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D17 mock treatment -0.032 -0.0579 -0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.249 0.4116 1952811 ICCB6_000083 CC(C)(C)[Si](C)(C)Oc1ccc(C#C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D18 mock treatment -0.174 -0.2 -0.43 0.333 0.322 1.05 -0.1 -0.107831358249772 -0.331582781319152 0.1647 0.1395 2065687 ICCB6_000084 CC(C)[Si](OC[C@@H](O)[C@H]1OC(C)(C)OC1CO)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D19 mock treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 1952780 ICCB6_000085 COc1cccc(c1)c2c(oc3ccccc23)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D20 mock treatment -0.261 -0.287 -0.62 0.4 0.389 1.27 0.1 0.0921686417502279 0.283419731310059 0.5372 0.3739 2065688 ICCB6_000086 CC1(C)OC(CO)[C@H](O1)[C@H](O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D21 mock treatment 0.125 0.0991 0.21 -0.3 -0.311 -1.01 0.909 0.901168641750228 2.77110489489522 1.1401 0.3855 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D22 mock treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.9139 0.7588 2065689 ICCB6_000088 C/C(=C/CO)/[C@H](O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 D24 mock treatment -0.095 -0.121 -0.26 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.3002 0.3504 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E02 mock treatment 0.136 0.11 0.24 0.444 0.433 1.41 0.25 0.242168641750228 0.744671615781968 1.3803 0.8568 2065691 ICCB6_000090 COc1ccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E03 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3417 -0.7836 2065692 ICCB6_000091 CCOC(=O)C1[C@@H](O[C@@H](CC1=O)c2ccccc2)C3CCCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E04 mock treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.7704 0.9452 2065693 ICCB6_000092 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](O)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E05 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 2065694 ICCB6_000093 COc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)[Si](C)(C)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E06 mock treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4152 0.8481 2065695 ICCB6_000094 CC(=O)OC/C=C/c1ccc(CCCCCCO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E07 mock treatment 0.12 0.0941 0.2 -0.093 -0.104 -0.34 0.222 0.214168641750228 0.658571264013878 0.3027 0.3946 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E08 mock treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.381 0.6339 2065697 ICCB6_000096 CCOC(=O)c1cccc(NC(=O)OC/C=C/c2ccc(CCCCCCO)o2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E09 mock treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3377 0.7646 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E12 mock treatment 0.5 0.474 1.02 0.667 0.656 2.13 2.364 2.35616864175023 4.4124145333549 4.3695 0.8727 2065700 ICCB6_000100 COC(=O)[C@@H](NC(=O)OC/C=C/c1ccc(CCCCCCO)o1)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E14 mock treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.7639 0.8975 2065701 ICCB6_000102 COc1cccc(Cl)c1NC(=O)OC/C=C/c2ccc(CCCCCCO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E15 mock treatment 0.304 0.278 0.6 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.7288 0.7991 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E16 mock treatment -0.118 -0.144 -0.31 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4157 0.5085 2065702 ICCB6_000104 C[C@@H]([C@H](O)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E17 mock treatment 0.08 0.0541 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.268 0.6866 1952813 ICCB6_000105 OCCCC#Cc1cc(O)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E18 mock treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 -0.333 -0.340831358249772 -1.04806070853218 0.0465 0.0294 2065703 ICCB6_000106 COc1cccc(c1)c2cc(oc2CCCCCCO)[C@@H](OC(=O)C)[C@H](C)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E19 mock treatment -0.28 -0.306 -0.66 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.7065 -0.6361 3107406 ICCB6_000107 COC(=O)/C=C/c1cc(OC)c2oc(c(C)c2c1)c3ccccc3.c1ccsc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E20 mock treatment -0.138 -0.164 -0.35 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0034 -0.0066 2065704 ICCB6_000108 C[C@@H]([C@H](OC(=O)C)c1cc(c(CCCCCCO)o1)c2ccccc2)C(=O)N3[C@@H](Cc4ccccc4)COC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E21 mock treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.1744 0.3135 ICCB6_000109 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 E24 mock treatment 0.222 0.196 0.42 0.222 0.211 0.69 0.727 0.719168641750228 2.21145260840264 1.9175 0.8146 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F02 mock treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2248 -0.5656 2065707 ICCB6_000112 CC(C)[Si](OC[C@@H](O)C(C=C)C(O)c1ccccc1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F03 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 1009686 ICCB6_000113 O=C(CC(C(=O)c1ccccc1)c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F04 mock treatment -0.074 -0.0999 -0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3667 -0.8129 2065708 ICCB6_000114 OC/C=C\C(O)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F05 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3471 -0.4812 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F06 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F07 mock treatment -0.2 -0.226 -0.49 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.7469 -0.9933 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F08 mock treatment 0.1 0.0741 0.16 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4441 0.9641 2065712 ICCB6_000118 CC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F09 mock treatment 0.333 0.307 0.66 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3483 0.525 2065713 ICCB6_000119 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](CC(C)C)N1C(=O)CCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F10 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.087 -0.0948313582497721 -0.291607617998254 -0.3768 -0.7647 2065714 ICCB6_000120 C[C@@H](O)C1=CC[C@@H]2[C@H]([C@H]1CO)C(=O)N(Cc3ccccc3)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F12 mock treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.2361 0.318 2065715 ICCB6_000122 OC[C@@H]1[C@H]2[C@@H](CC=C1CO)C(=O)N(Cc3ccccc3)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F14 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0748 0.2114 2065716 ICCB6_000124 CC1=C(CO)[C@H](CO)[C@H]2[C@@H](C1)C(=O)N(Cc3ccccc3)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F15 mock treatment 0.042 0.0161 0.03 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6111 0.5827 1952488 ICCB6_000125 Fc1ccc(cc1Br)[C@H]2C3=CCC4=C(C3CC5=C2C(=O)C(=CC5=O)I)C(=O)C(=CC4=O)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F16 mock treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0358 0.068 2065717 ICCB6_000126 C/C(=C/CO)/C(O)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F17 mock treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.0972 -0.0975 1952814 ICCB6_000127 CC(=O)Cc1c(Cl)cc(cc1I)C(=O)NCCO[Si](C)(C)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F18 mock treatment 0.391 0.365 0.79 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.0112 -0.0116 2065718 ICCB6_000128 CC(C)[Si](OCC1OB(O)CC=C1C)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F19 mock treatment 0.364 0.338 0.73 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.9503 0.9566 1952785 ICCB6_000129 CCc1cc(OC)c2oc(c(C(=O)c3ccccc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F20 mock treatment 0.192 0.166 0.36 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.4119 0.4888 2065719 ICCB6_000130 OB1CC=C(C(O1)c2ccccc2)C(=C)COCc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F21 mock treatment -0.038 -0.0639 -0.14 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4889 -0.6994 3107360 ICCB6_000131 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F22 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2674 0.586 2065720 ICCB6_000132 OC/C=C(\C(O)c1ccccc1)/C(=C)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 F24 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.083 -0.0908313582497721 -0.27930756774567 0.021 0.0449 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G03 mock treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4723 0.9381 2065722 ICCB6_000135 Clc1ccc(cc1)C(NP(=O)(c2ccccc2)c3ccccc3)C(=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G04 mock treatment -0.107 -0.133 -0.29 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1881 -0.3315 3057353 ICCB6_000136 CC(C)(C)OC[C@@H](O)[C@H]1O[C@H](NO)C2OC(C)(C)OC12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G05 mock treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0585 0.1102 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G06 mock treatment -0.222 -0.248 -0.53 -0.333 -0.344 -1.12 0.375 0.367168641750228 1.12904818617522 -0.3018 -0.1801 2065724 ICCB6_000138 CC(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G07 mock treatment 0.133 0.107 0.23 -0.625 -0.636 -2.07 -0.2 -0.207831358249772 -0.639084037633758 -1.4289 -0.6568 2065725 ICCB6_000139 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](C)N1C(=O)Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G08 mock treatment 0.467 0.441 0.95 0.222 0.211 0.69 0.182 0.174168641750228 0.535570761488036 1.2548 0.9731 2065726 ICCB6_000140 CC(C)(C)[Si](C)(C)OCC1=CC(C#C)N(C=C1)C(=O)c2ccccc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G09 mock treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5172 0.994 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G10 mock treatment 0.609 0.583 1.26 0.444 0.433 1.41 0.6 0.592168641750228 1.82092601288309 2.5904 0.9875 3057357 ICCB6_000142 OC(=O)c1[se]c2ccccc2c1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G12 mock treatment -0.043 -0.0689 -0.15 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.469 -0.9496 3057359 ICCB6_000144 CC(C)(C)[Si](C)(C)OCC1=CC(C=C)N(C=C1)C(=O)c2[se]c3ccccc3c2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G15 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 2065729 ICCB6_000147 CCOCOc1cc(OCOCC)c2C(=O)CC(Oc2c1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G16 mock treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4948 0.9844 2065730 ICCB6_000148 CC(C)(C)[Si](C)(C)Oc1cccc2C(C=C)N(C=Cc12)C(=O)c3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G17 mock treatment -0.14 -0.166 -0.36 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2405 -0.6676 1952760 ICCB6_000149 CC(C)(C)[Si](C)(C)OCCNC(=O)c1cc(c2cc(F)cc(F)c2)c3oc4c(C(=O)OC4(c5ccccc5)c6ccccc6)c3c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G18 mock treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3172 -0.4327 2065731 ICCB6_000150 CC(=O)N[C@@H](CI)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G19 mock treatment 0.25 0.224 0.48 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.6504 0.9801 1952788 ICCB6_000151 CCc1cc(OC)c2oc(c(C(=O)c3ccc(OC)cc3)c2c1)c4ccc(Oc5ccccc5)c(OC)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G20 mock treatment -0.085 -0.111 -0.24 -0.1 -0.111 -0.36 0.3 0.292168641750228 0.898422243939271 0.1729 0.1734 2065732 ICCB6_000152 COc1cc2CCN(Cc3ccccc3Br)C(C=C)c2cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G21 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 1952728 ICCB6_000153 Cc1ccc2oc(=O)cc(c3cccs3)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G22 mock treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0729 0.1508 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 G24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H03 mock treatment -0.019 -0.0449 -0.1 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1072 0.3214 2065736 ICCB6_000157 CC(C(NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H04 mock treatment 0.036 0.0101 0.02 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.384 0.843 2065737 ICCB6_000158 CN1C(=O)[C@@H]2CC(=C([C@H](O)c3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H05 mock treatment 0.045 0.0191 0.04 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.5716 0.7929 2065738 ICCB6_000159 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccc(OC)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H06 mock treatment -0.062 -0.0879 -0.19 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.3994 0.5829 2065739 ICCB6_000160 CC(=C)/C(=C/CO)/C(O)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H08 mock treatment 0.048 0.0221 0.05 0.333 0.322 1.05 0.182 0.174168641750228 0.535570761488036 0.9417 0.7995 2065741 ICCB6_000162 CC1=NC(C)(C)[C@@H]2CCC(=C)C1C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H09 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.574 0.6804 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H10 mock treatment 0.2 0.174 0.38 0.2 0.189 0.62 0.1 0.0921686417502279 0.283419731310059 0.7356 0.9497 2065743 ICCB6_000164 C[C@H]1NC(C)(C)C2CCC(=C)[C@H]1C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H12 mock treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.2579 -0.2918 2065744 ICCB6_000166 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H15 mock treatment 0.25 0.224 0.48 0.143 0.132 0.43 -0.444 -0.451831358249772 -1.3893871030414 -0.2749 -0.1794 1952677 ICCB6_000169 CCCCCCC#Cc1c(C(CC(=O)C)c2ccccc2)c(=O)oc3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H16 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 2065746 ICCB6_000170 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H17 mock treatment -0.067 -0.0929 -0.2 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1804 -0.3429 1952821 ICCB6_000171 CC(C)(C)[Si](C)(C)COCNC(=O)C1CC2C3C(OC2C(Cl)C1)C4(CCCC4)OC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H18 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 2065747 ICCB6_000172 COc1cc(C[C@H]2NC(C)(C)C3CCC(=C)[C@H]2C3)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H19 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.079 -0.0868313582497721 -0.267007517493085 -0.3621 -0.8573 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H20 mock treatment 0.045 0.0191 0.04 -0.2 -0.211 -0.68 0.2 0.192168641750228 0.590920987624665 -0.0305 -0.0337 2065748 ICCB6_000174 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2C)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H21 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.0811 0.3376 1952730 ICCB6_000175 O=c1cc(Cc2ccccc2)c3ccccc3o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H22 mock treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 -0.364 -0.371831358249772 -1.14338609798971 -0.3371 -0.2593 2065749 ICCB6_000176 CC1(C)N=C(/C=C/2\C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 H24 mock treatment 0.045 0.0191 0.04 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.0366 0.0817 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I02 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.4962 0.4301 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I03 mock treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 2065752 ICCB6_000179 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Cl)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I04 mock treatment -0.091 -0.117 -0.25 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.5117 0.5725 2065753 ICCB6_000180 COc1cc(CN[C@@H](C)[C@H](Oc2ccccc2Br)c3ccccc3)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I05 mock treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.1947 -0.1753 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I06 mock treatment 0.14 0.114 0.25 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5022 0.7135 2065755 ICCB6_000182 COc1cc(CN[C@H]([C@H](O)c2ccccc2)c3ccccc3)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I07 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1648 0.5725 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I08 mock treatment -0.143 -0.169 -0.36 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.2067 -0.325 2065757 ICCB6_000184 COc1cc(CN(Cc2ccccc2Br)[C@H]([C@H](O)c3ccccc3)c4ccccc4)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I09 mock treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.512 0.6964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I12 mock treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4197 0.5367 2065760 ICCB6_000188 COc1cc(CN(Cc2ccccc2Br)[C@H](C(Oc3ccccc3Br)c4ccccc4)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I14 mock treatment 0.048 0.0221 0.05 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4238 0.8678 2065761 ICCB6_000190 C[C@@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I15 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 1952679 ICCB6_000191 Clc1ccc2oc(=O)cc(Sc3ccccc3)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I16 mock treatment 0.043 0.0171 0.04 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.0249 0.0476 2065762 ICCB6_000192 C[C@H](C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I17 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.357 -0.4971 1952823 ICCB6_000193 C#Cc1ccccc1Oc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I18 mock treatment 0.25 0.224 0.48 0.625 0.614 2.0 -0.375 -0.382831358249772 -1.17721123618432 0.7523 0.3177 2065763 ICCB6_000194 C[C@H](C(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I19 mock treatment 0.045 0.0191 0.04 -0.25 -0.261 -0.85 0.333 0.325168641750228 0.99989765852309 0.1117 0.0852 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I20 mock treatment -0.033 -0.0589 -0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2478 0.4092 2065764 ICCB6_000196 C[C@H]([C@@H](Oc1ccccc1Br)c2ccccc2)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I21 mock treatment -0.08 -0.106 -0.23 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5381 0.446 1952746 ICCB6_000197 Cc1ccc(cc1)c2cc(=O)oc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 I24 mock treatment -0.04 -0.0659 -0.14 -0.2 -0.211 -0.68 -0.091 -0.0988313582497721 -0.303907668250838 -0.653 -0.8562 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J02 mock treatment 0.042 0.0161 0.03 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.639 -0.5715 2065767 ICCB6_000200 CC1(C)N[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC1CCC4=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J03 mock treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3143 0.6206 2065768 ICCB6_000201 CCOC(=O)[C@H]1N(C(C(=C1C(=O)OC)C(=O)OC)c2ccc(Br)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J04 mock treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2186 -0.5486 2065769 ICCB6_000202 CN1[C@H](CC2C(=O)Nc3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J05 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 2065770 ICCB6_000203 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J06 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0354 -0.0756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J07 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1636 0.5687 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J08 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J09 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3521 -0.8528 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J10 mock treatment 0.091 0.0651 0.14 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.6193 -0.6634 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J12 mock treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.5 0.492168641750228 1.51342475656848 1.4465 0.7854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J14 mock treatment 0.0 -0.0259 -0.06 0.521 0.51 1.66 -0.111 -0.118831358249772 -0.365407919513759 0.7146 0.4204 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J15 mock treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 1952690 ICCB6_000213 COC(=O)CC(C(=O)OC)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J16 mock treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.0803 -0.1573 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J17 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J18 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2654 -0.6584 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J19 mock treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.42 0.6292 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J20 mock treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2172 -0.5906 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J21 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 3005760 ICCB6_000219 CCOP(=O)(O)OCC.Cc1cc(=O)oc2ccc(Cl)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J22 mock treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.8729 0.8113 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 J24 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K03 mock treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2541 -0.4015 2065785 ICCB6_000223 COC(=O)C(C(c1ccc(OC)cc1)[Si](C)(C)c2ccccc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K04 mock treatment -0.04 -0.0659 -0.14 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.509 0.4812 2065786 ICCB6_000224 C[C@H](C(Oc1ccccc1[N+](=O)[O-])c2ccccc2)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K05 mock treatment 24.654 24.6 4.68 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 2.4908 0.5308 2065787 ICCB6_000225 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K06 mock treatment -0.08 -0.106 -0.23 0.222 0.211 0.69 1.4 1.39216864175023 3.59548583565106 2.3406 0.6382 2065788 ICCB6_000226 COc1cc(/C=C/C=O)ccc1O[Si](C(C)C)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K07 mock treatment -0.049 -0.0749 -0.16 0.0 -0.0107 -0.03 -0.075 -0.0828313582497721 -0.254707467240501 -0.2604 -0.8576 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K08 mock treatment -0.172 -0.198 -0.43 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.572 -0.5776 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K09 mock treatment -0.087 -0.113 -0.24 0.143 0.132 0.43 -0.2 -0.207831358249772 -0.639084037633758 -0.2612 -0.3233 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K10 mock treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2201 0.4503 2065792 ICCB6_000230 CC(C)[Si](OCC1CCC=CC1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K12 mock treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4042 -0.8078 2065793 ICCB6_000232 CC1(C)COC(=O)C1OC(=O)C2CC3CCC2C=C3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K15 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 1952707 ICCB6_000235 CCCCSc1cc(=O)oc2cc(OC)ccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K16 mock treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5092 0.7498 2065795 ICCB6_000236 Ic1ccc2NC(=O)/C(=C/C(=O)OCC=C)/c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K17 mock treatment 0.143 0.117 0.25 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2975 0.368 1952828 ICCB6_000237 CCc1cc(OC)c(O)c(C#CC(O)c2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K18 mock treatment 0.24 0.214 0.46 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 1.0043 0.9875 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K19 mock treatment 0.227 0.201 0.43 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.2471 0.3887 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K20 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K21 mock treatment -0.143 -0.169 -0.36 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4526 -0.8408 3005761 ICCB6_000241 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K22 mock treatment -0.115 -0.141 -0.3 0.222 0.211 0.69 0.182 0.174168641750228 0.535570761488036 0.5304 0.5749 2065798 ICCB6_000242 Ic1ccc2NC(=O)/C(=C/C#N)/c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 K24 mock treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0667 -0.143 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L03 mock treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.3869 0.484 2065801 ICCB6_000245 COC(=O)C(C(c1ccco1)[Si](C)(C)c2ccccc2)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L04 mock treatment -0.154 -0.18 -0.39 -0.333 -0.344 -1.12 -0.333 -0.340831358249772 -1.04806070853218 -1.4741 -0.9328 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L05 mock treatment 0.292 0.266 0.57 0.4 0.389 1.27 0.1 0.0921686417502279 0.283419731310059 1.2256 0.8641 2065803 ICCB6_000247 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)CN1C(=O)CCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L06 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L07 mock treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.5778 0.7768 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L08 mock treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.5 0.492168641750228 1.51342475656848 1.6548 0.8001 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L09 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 1.4 1.39216864175023 3.59548583565106 1.924 0.534 2065807 ICCB6_000251 CCOC(=O)CC1[C@@H]2[C@@H](NCc3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)CCc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L10 mock treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3122 0.5194 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L12 mock treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.3488 -0.4366 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L15 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 1952793 ICCB6_000257 FC(F)(F)c1ccc(cc1)C(=O)Oc2ccccc2C#Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L16 mock treatment 0.24 0.214 0.46 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4408 0.7794 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L17 mock treatment 0.0 -0.0259 -0.06 0.077 0.0663 0.22 0.0 -0.0078313582497721 -0.0240815250045467 0.0783 0.3495 1952829 ICCB6_000259 O=C(/C(=C\c1ccccc1)/c2cccc(c2)S(=O)=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L18 mock treatment -0.231 -0.257 -0.55 -0.242 -0.253 -0.82 0.111 0.103168641750228 0.317244869504666 -0.6109 -0.5872 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L19 mock treatment 0.042 0.0161 0.03 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.3614 0.5859 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L20 mock treatment 0.2 0.174 0.38 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.3704 0.7796 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L21 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.4986 -0.5765 1952748 ICCB6_000263 O=Cc1cccc(c1)c2cc(=O)oc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L22 mock treatment 0.074 0.0481 0.1 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2342 0.6827 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 L24 mock treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4884 -0.9394 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M02 mock treatment -0.107 -0.133 -0.29 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2309 0.4092 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M03 mock treatment 0.087 0.0611 0.13 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5113 0.6476 2065818 ICCB6_000267 COc1ccc(cc1)C(CC(=O)c2ccccc2)[Si](C)(C)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M04 mock treatment 0.0 -0.0259 -0.06 -0.444 -0.455 -1.48 0.625 0.617168641750228 1.89780132696174 0.21 0.0873 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M05 mock treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0499 0.1333 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M06 mock treatment 0.036 0.0101 0.02 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0327 -0.0644 2065821 ICCB6_000270 COC(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M07 mock treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.6914 0.791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M08 mock treatment 0.118 0.0921 0.2 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.747 0.8652 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M09 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M12 mock treatment 0.208 0.182 0.39 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.5888 0.9847 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M14 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.354 -0.407 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M15 mock treatment 0.087 0.0611 0.13 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.8642 0.7836 1952795 ICCB6_000279 COC(=O)/C=C/c1cc(OC)cc(C#Cc2ccc(Oc3ccccc3)c(OC)c2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M16 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M17 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 1952832 ICCB6_000281 CCc1cc(OC)c(O)c(C#CC(C)(O)C=C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M18 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.509 0.6605 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M19 mock treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2269 -0.3802 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M20 mock treatment 0.063 0.0371 0.08 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2224 -0.4955 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M21 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4784 -0.8625 1107217 ICCB6_000285 Cc1cccnc1I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 M24 mock treatment -0.148 -0.174 -0.37 -0.1 -0.111 -0.36 -0.182 -0.189831358249772 -0.583733811497129 -0.7613 -0.974 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N02 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3175 0.7456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N03 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 2065832 ICCB6_000289 C[Si](C)(F)C(CC(=O)c1ccccc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N04 mock treatment 0.13 0.104 0.22 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5123 0.7084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N05 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.33 0.7664 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N06 mock treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2219 0.5929 2065835 ICCB6_000292 CC1(C)N[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC1CCC4=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N07 mock treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3157 0.6203 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N08 mock treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.4557 -0.4715 2065837 ICCB6_000294 CN1[C@H](Cc2c[nH]c3ccccc23)[C@@H]4CC(CCC4=C)C1(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N09 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N10 mock treatment 0.0 -0.0259 -0.06 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.6913 -0.6178 2065839 ICCB6_000296 Cc1ccc(cc1)S(=O)(=O)N[C@H]2CC3CCC2(C)C3(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N12 mock treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.8628 0.8647 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N14 mock treatment -0.053 -0.0789 -0.17 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.52 0.626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N15 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.338 0.6284 1952801 ICCB6_000301 Oc1ccccc1C#Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N16 mock treatment -0.023 -0.0489 -0.11 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.5709 0.5032 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N17 mock treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3377 0.7646 1952836 ICCB6_000303 CC(=O)c1ccc2oc(cc2c1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N18 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N19 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N20 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.7398 0.6106 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N21 mock treatment -0.136 -0.162 -0.35 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2242 -0.3728 3005761 ICCB6_000307 Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(=O)oc2ccc(Cl)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N22 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.2318 0.2312 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 N24 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3994 -0.8572 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O03 mock treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6358 0.8545 2065848 ICCB6_000311 Cc1ccc(cc1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O04 mock treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5976 0.7311 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O05 mock treatment -0.062 -0.0879 -0.19 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3517 -0.8007 2065849 ICCB6_000313 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)C(C)C)c3cc(OCCCO)ccc3N2C(=O)CN1C(=O)CCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O06 mock treatment 0.348 0.322 0.69 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.3977 0.4759 2065850 ICCB6_000314 COc1cc(C[C@@H]2[C@@H]3CC(CCC3=C)C(C)(C)N2N=Nc4ccc(Br)cc4)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O07 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O08 mock treatment 0.038 0.0121 0.03 0.222 0.211 0.69 -0.083 -0.0908313582497721 -0.27930756774567 0.2504 0.3374 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O09 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O10 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 2065854 ICCB6_000318 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O12 mock treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.4087 0.5309 2065856 ICCB6_000320 CC(C)C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O15 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 1952761 ICCB6_000323 COc1ccc(cc1)C(=C2C(=O)Oc3ccccc23)c4ccc(OC)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O16 mock treatment -0.006 -0.0319 -0.07 0.4 0.389 1.27 0.222 0.214168641750228 0.658571264013878 1.0712 0.7499 2065858 ICCB6_000324 C[C@@H]1[C@@H]2CC(CCC2=C)C(C)(C)N1N=Nc3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O17 mock treatment 0.792 0.766 1.65 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 1.1279 0.6699 1952837 ICCB6_000325 COCCNC(=O)c1ccc(c(C#CC(C)(O)CC(C)C)c1O)c2cc(F)cc(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O18 mock treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.3 0.292168641750228 0.898422243939271 0.8418 0.7719 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O19 mock treatment 0.261 0.235 0.51 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.8221 0.974 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O20 mock treatment -0.1 -0.126 -0.27 0.111 0.1 0.33 -0.154 -0.161831358249772 -0.49763345972904 -0.2558 -0.3911 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O21 mock treatment 0.12 0.0941 0.2 -0.125 -0.136 -0.44 0.4 0.392168641750228 1.20592350025388 0.5587 0.4297 1952755 ICCB6_000329 C=C(c1ccccc1)c2cc(=O)oc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O22 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2046 0.3678 2065861 ICCB6_000330 C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](CC=C)C(C)(C)C)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 O24 mock treatment -0.077 -0.103 -0.22 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2546 0.3525 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P03 mock treatment -0.097 -0.123 -0.27 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0101 0.0243 2065864 ICCB6_000333 C1CCC(CC1)c2c(cc(c3ccccc3)n2c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P04 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P05 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P06 mock treatment 0.033 0.00706 0.02 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1719 0.5381 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P07 mock treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.1 0.0921686417502279 0.283419731310059 0.4867 0.7158 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P08 mock treatment 0.308 0.282 0.61 -0.083 -0.0937 -0.3 0.111 0.103168641750228 0.317244869504666 0.3584 0.4776 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P09 mock treatment 0.346 0.32 0.69 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.7137 0.9021 2065870 ICCB6_000339 CCOC(=O)CC1[C@@H]2[C@@H](NC(=O)c3ccccc3)c4cc(OCCCO)ccc4N2C(=O)[C@H](Cc5ccccc5)N1C(=O)Cc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P10 mock treatment 0.185 0.159 0.34 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.2108 0.3749 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P12 mock treatment 0.174 0.148 0.32 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.1971 0.3595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P15 mock treatment -0.04 -0.0659 -0.14 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.2687 0.5933 1952804 ICCB6_000345 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCCCC2)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P16 mock treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0151 0.0294 2065876 ICCB6_000346 CCOC(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P17 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3839 0.581 1952838 ICCB6_000347 COc1cc(CO[Si](C)(C)C(C)(C)C)cc(C#CC2(O)CCC3C2CC4Cc5cc(O)ccc5C43)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P18 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 2065877 ICCB6_000348 O=C(/C=C\1/C(=O)Nc2ccccc12)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P19 mock treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.2312 -0.2339 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P20 mock treatment 0.08 0.0541 0.12 0.778 0.767 2.49 -0.4 -0.407831358249772 -1.25408655026297 0.7835 0.2804 2065878 ICCB6_000350 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(Br)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P21 mock treatment 0.115 0.0891 0.19 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.1089 -0.1358 1952770 ICCB6_000351 O=C/1Oc2ccccc2C\C1=C(/c3ccccc3)\c4ccc5ccccc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P22 mock treatment 0.207 0.181 0.39 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 0.8638 0.9097 2065879 ICCB6_000352 CON(C)C(=O)/C=C\1/C(=O)Nc2ccc(I)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.1463 P24 mock treatment -0.038 -0.0639 -0.14 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5302 -0.6892 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A02 mock treatment -0.167 -0.193 -0.42 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6908 -0.7999 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A03 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1534 0.1966 3000673 BCB01_000001 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A04 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 3000674 BCB01_000002 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A05 compound treatment 0.042 0.0161 0.03 0.143 0.132 0.43 0.75 0.742168641750228 2.282177897355 1.586 0.6828 3000675 BCB01_000003 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 3000676 BCB01_000004 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc(O)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A07 compound treatment 0.2 0.174 0.38 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7852 0.9515 3093034 BCB01_000005 COc1cc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A08 compound treatment 0.206 0.18 0.39 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3872 0.7706 3000677 BCB01_000006 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A09 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5733 0.8204 3093035 BCB01_000007 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C3=O)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A12 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1967 0.3123 3093105 BCB01_000010 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A14 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.3919 0.4758 3093106 BCB01_000012 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A15 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.1821 0.2275 3093107 BCB01_000013 CCCCCCCCCC(O)C1C=CC2C(N1Nc3cc(OC)c(OC)c(OC)c3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A16 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 3000680 BCB01_000014 CC(C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A17 compound treatment 0.111 0.0851 0.18 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 1.1324 0.8846 3093108 BCB01_000015 COc1cc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A18 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.4741 -0.6067 3093109 BCB01_000016 CC(CC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A19 compound treatment 0.269 0.243 0.52 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4657 0.759 3000681 BCB01_000017 COc1cc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A20 compound treatment 0.194 0.168 0.36 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3528 0.7647 3093110 BCB01_000018 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A21 compound treatment -0.077 -0.103 -0.22 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.4847 0.5654 3000682 BCB01_000019 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 A24 mock treatment -0.116 -0.142 -0.31 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.419 -0.8368 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B02 mock treatment -0.136 -0.162 -0.35 -0.081 -0.0917 -0.3 -0.047 -0.0548313582497721 -0.168607115472411 -0.471 -0.9631 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B03 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2321 -0.5635 3093112 BCB01_000021 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B04 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6604 0.9983 3000683 BCB01_000022 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B05 compound treatment 0.048 0.0221 0.05 -0.125 -0.136 -0.44 0.25 0.242168641750228 0.744671615781968 0.2027 0.2339 3093113 BCB01_000023 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B06 compound treatment -0.024 -0.0499 -0.11 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.7624 -0.8206 3093114 BCB01_000024 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B07 compound treatment -0.041 -0.0669 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1173 -0.7798 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B08 compound treatment 0.038 0.0121 0.03 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.0186 0.0357 3093115 BCB01_000026 CC(=O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B09 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1926 -0.4178 3093116 BCB01_000027 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4c(F)cccc4Cl)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B10 compound treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4461 0.6599 3000685 BCB01_000028 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B12 compound treatment 0.476 0.45 0.97 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 0.1141 0.1022 3093118 BCB01_000030 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B14 compound treatment -0.04 -0.0659 -0.14 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7309 0.6543 3093119 BCB01_000032 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccco4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B15 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1358 -0.2494 3093120 BCB01_000033 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(c4ccccc4)c5ccccc5)C(=O)N(C3=O)c6ccccc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B16 compound treatment -0.036 -0.0619 -0.13 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5928 0.4973 3000687 BCB01_000034 CCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B17 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.6093 0.9927 3000688 BCB01_000035 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B18 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3829 -0.8231 3093121 BCB01_000036 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B19 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 3093122 BCB01_000037 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B20 compound treatment 0.429 0.403 0.87 0.125 0.114 0.37 0.556 0.548168641750228 1.68562546010466 1.6895 0.8742 3093123 BCB01_000038 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B21 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3495 0.441 3000689 BCB01_000039 CC(C)C(O)C1C=CC2C(N1Nc3ccc(cc3)C(C)C)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B22 compound treatment 0.13 0.104 0.22 0.286 0.275 0.9 -0.182 -0.189831358249772 -0.583733811497129 0.3093 0.2833 3093124 BCB01_000040 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 B24 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3000690 BCB01_000041 COc1cc(NN2C3C(C=CC2C(O)c4cc(OC)c(OC)c(OC)c4)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C04 compound treatment 0.174 0.148 0.32 0.2 0.189 0.62 -0.1 -0.107831358249772 -0.331582781319152 0.3482 0.4531 3093125 BCB01_000042 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C05 compound treatment 0.143 0.117 0.25 0.2 0.189 0.62 0.5 0.492168641750228 1.51342475656848 1.3748 0.8316 3093282 BCB01_000043 COc1cc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C06 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 -0.2125 -0.207 3000691 BCB01_000044 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C07 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.0192 -0.0272 3093194 BCB01_000045 COc1cc(NN2C3C(C=CC2C(O)C4CCC(CC4)C(=C)C)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C08 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3093195 BCB01_000046 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C09 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.3189 0.3763 3000692 BCB01_000047 COc1cc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C)C3=O)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3093196 BCB01_000048 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)/C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C12 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1068 -0.1821 3000693 BCB01_000050 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C15 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.4123 0.4731 3093199 BCB01_000053 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C16 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.222 0.214168641750228 0.658571264013878 0.891 0.775 3093200 BCB01_000054 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C17 compound treatment -0.043 -0.0689 -0.15 -0.4 -0.411 -1.34 -0.1 -0.107831358249772 -0.331582781319152 -1.0481 -0.7575 3000695 BCB01_000055 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C18 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0829 -0.1716 3093201 BCB01_000056 CN1C(=O)C2C=CC(C(O)c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C19 compound treatment -0.1 -0.126 -0.27 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1952 0.3825 3093202 BCB01_000057 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.0811 0.3376 3000696 BCB01_000058 COc1ccc(cc1)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3093203 BCB01_000059 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C22 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 1.043 0.9407 3093204 BCB01_000060 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 C24 mock treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D03 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.0035 0.9748 3000697 BCB01_000061 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cccc(O)c4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D04 compound treatment 8.5 8.47 4.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 2.7566 0.6559 3093205 BCB01_000062 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D05 compound treatment -0.107 -0.133 -0.29 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 -0.8516 -0.9145 3093206 BCB01_000063 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)B(O)O)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D06 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2219 0.5929 3000698 BCB01_000064 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccn4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D07 compound treatment 0.348 0.322 0.69 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 1.1862 0.997 3093207 BCB01_000065 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4cn(C(=O)C)c5ccccc45)C(=O)N(C3=O)c6ccccc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D08 compound treatment 0.375 0.349 0.75 -0.1 -0.111 -0.36 0.2 0.192168641750228 0.590920987624665 0.5679 0.5556 3000792 BCB01_000066 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D09 compound treatment 0.179 0.153 0.33 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.3039 0.7516 3000794 BCB01_000067 CC(C)c1ccc(NN2C3C(C=CC2C(O)C(C)c4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D10 compound treatment 0.25 0.224 0.48 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.809 0.9287 3000796 BCB01_000068 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D12 compound treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 0.083 0.0751686417502279 0.231144517736576 0.1217 0.2055 3093208 BCB01_000070 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4c(F)cccc4Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D15 compound treatment 0.08 0.0541 0.12 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.221 0.7043 3093210 BCB01_000073 CC(C)c1ccc(NN2C3C(C=CC2C(O)Cc4ccccc4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D16 compound treatment 0.192 0.166 0.36 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5894 0.7605 3000800 BCB01_000074 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D17 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.238 0.6896 3093211 BCB01_000075 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D18 compound treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2337 0.3336 3000876 BCB01_000076 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D19 compound treatment 0.36 0.334 0.72 -0.2 -0.211 -0.68 0.273 0.265168641750228 0.815396904734327 0.4911 0.382 3000877 BCB01_000077 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc5OCOc5c4)C(=O)N(C3=O)c6ccccc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D20 compound treatment 0.32 0.294 0.63 0.2 0.189 0.62 0.4 0.392168641750228 1.20592350025388 1.4176 0.9482 3000878 BCB01_000078 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D21 compound treatment 0.357 0.331 0.71 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3781 0.5289 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D22 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.5414 0.7863 3093212 BCB01_000080 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 D24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E02 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4311 0.5776 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3000882 BCB01_000081 CN1C(=O)C2C=CC(C(O)C#Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E04 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.444 0.436168641750228 1.3412240530323 1.5554 0.7993 3093213 BCB01_000082 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E05 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 3093214 BCB01_000083 CN1C(=O)C2C=CC(C(O)C3=CC[C@H](CC3)C(=C)C)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E06 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1723 0.2343 3000884 BCB01_000084 CN1C(=O)C2C=CC(C(O)C3CCC(CC3)C(=C)C)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E07 compound treatment 0.6 0.574 1.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.4722 0.3634 3093215 BCB01_000085 CN1C(=O)C2C=CC(C(O)c3ccco3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E08 compound treatment 0.235 0.209 0.45 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.2571 0.3969 3093216 BCB01_000086 CCCCC(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E09 compound treatment -0.067 -0.0929 -0.2 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2671 0.373 3000885 BCB01_000087 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E12 compound treatment -0.04 -0.0659 -0.14 -0.25 -0.261 -0.85 -0.182 -0.189831358249772 -0.583733811497129 -0.9084 -0.8744 3000886 BCB01_000090 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E14 compound treatment 0.25 0.224 0.48 0.333 0.322 1.05 -0.222 -0.229831358249772 -0.706734314022971 0.4759 0.3517 3093286 BCB01_000092 COc1ccc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E15 compound treatment 0.087 0.0611 0.13 0.25 0.239 0.78 -0.222 -0.229831358249772 -0.706734314022971 0.1172 0.1106 3000889 BCB01_000093 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E16 compound treatment -0.026 -0.0519 -0.11 0.875 0.864 2.81 0.222 0.214168641750228 0.658571264013878 1.9379 0.671 3093287 BCB01_000094 COc1cc(Br)cc(C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E17 compound treatment 0.1 0.0741 0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0582 0.3526 3093288 BCB01_000095 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E18 compound treatment -0.094 -0.12 -0.26 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2485 0.4494 3000890 BCB01_000096 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3N5CCCCC5)C(=O)N(C)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E19 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 3093289 BCB01_000097 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E20 compound treatment 0.1 0.0741 0.16 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2929 0.7227 3093290 BCB01_000098 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2N4CCCCC4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E21 compound treatment -0.095 -0.121 -0.26 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.7648 0.659 3000891 BCB01_000099 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 E24 mock treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 -0.168 -0.2119 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F02 mock treatment -0.023 -0.0489 -0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0949 -0.8346 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F03 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4152 0.8481 3093292 BCB01_000101 CC(C)c1ccc(NN2C3C(C=CC2C(O)/C=C(\C)/CCC=C(C)C)C(=O)N(C3=O)c4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F04 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.7131 -0.9994 3000892 BCB01_000102 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F05 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3093293 BCB01_000103 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3000894 BCB01_000104 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F07 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.252 -0.3692 3093294 BCB01_000105 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F08 compound treatment 0.536 0.51 1.1 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 1.2297 0.9214 3093295 BCB01_000106 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F09 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5235 0.7475 3000896 BCB01_000107 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F10 compound treatment 0.048 0.0221 0.05 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.8178 0.8361 3093296 BCB01_000108 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F12 compound treatment -0.091 -0.117 -0.25 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4493 0.5636 3000898 BCB01_000110 CC(C)C(O)C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F14 compound treatment 0.111 0.0851 0.18 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1364 -0.3124 3000980 BCB01_000112 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccc(O)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F15 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.143 0.135168641750228 0.415645271525339 0.1341 0.3029 3000981 BCB01_000113 CN1C(=O)C2C=CC(C(O)c3ccc(F)cc3)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F16 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3000982 BCB01_000114 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F17 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.128 -0.2073 3000984 BCB01_000115 COc1ccc(C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O)c4ccccc14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F18 compound treatment 0.075 0.0491 0.11 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2242 0.6668 3093298 BCB01_000116 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F19 compound treatment -0.208 -0.234 -0.5 0.375 0.364 1.18 -0.111 -0.118831358249772 -0.365407919513759 0.1817 0.1358 3093299 BCB01_000117 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F20 compound treatment 0.229 0.203 0.44 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0413 0.075 3000987 BCB01_000118 CC(=O)N1CC(C(O)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O)c5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F21 compound treatment 0.028 0.00206 0.0 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2089 -0.6266 3093300 BCB01_000119 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F22 compound treatment 0.13 0.104 0.22 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.1961 -0.2129 3093301 BCB01_000120 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 F24 mock treatment 0.0 -0.0259 -0.06 -0.032 -0.0427 -0.14 -0.1 -0.107831358249772 -0.331582781319152 -0.3038 -0.8352 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G03 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.309 0.3829 3000990 BCB01_000121 CN1C(=O)C2C=CC(C(O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G04 compound treatment 0.115 0.0891 0.19 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4823 0.9767 3093302 BCB01_000122 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3093303 BCB01_000123 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G06 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.455 0.447168641750228 1.37504919122691 1.1583 0.753 3000991 BCB01_000124 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G07 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.4978 0.6847 3093304 BCB01_000125 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G08 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3000992 BCB01_000126 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G09 compound treatment 0.0 -0.0259 -0.06 0.556 0.545 1.77 0.818 0.810168641750228 2.49127875164893 2.4296 0.7945 3093373 BCB01_000127 CN1C(=O)C2C=CC(C(O)c3c(C)cc(C)cc3C)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G10 compound treatment -0.251 -0.277 -0.6 0.571 0.56 1.82 0.0 -0.0078313582497721 -0.0240815250045467 0.6931 0.3615 3093374 BCB01_000128 CN1C(=O)C2C=CC(C(O)/C=C/c3ccc(cc3)[N+](=O)[O-])N(C2C1=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G12 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3535 0.8505 3093375 BCB01_000130 CN1C(=O)C2C=CC(C(O)c3cccc4ccccc34)N(C2C1=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G15 compound treatment 0.115 0.0891 0.19 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4617 0.9802 3093377 BCB01_000133 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(Nc5ccccc5)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G16 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.175 -0.4236 3000995 BCB01_000134 CCC(CC)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G17 compound treatment 0.458 0.432 0.93 0.0 -0.0107 -0.03 0.556 0.548168641750228 1.68562546010466 1.4909 0.774 3093378 BCB01_000135 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccco5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G18 compound treatment 0.13 0.104 0.22 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 0.8745 0.821 3000996 BCB01_000136 CC(C)C(O)C1C=CC2C(N1N3CCCCC3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G19 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.154 -0.161831358249772 -0.49763345972904 -0.5743 -0.8605 3093379 BCB01_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G20 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.3985 -0.3559 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G21 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.469 0.9826 3000997 BCB01_000139 CC(C)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G22 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.636 0.628168641750228 1.93162646515635 0.8818 0.445 3093381 BCB01_000140 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 G24 mock treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.026 -0.0338313582497721 -0.104031851646344 0.0424 0.1137 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H03 compound treatment 0.12 0.0941 0.2 0.182 0.171 0.56 0.111 0.103168641750228 0.317244869504666 0.6218 0.9249 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H04 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.082 -0.2039 3093382 BCB01_000142 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H05 compound treatment -0.083 -0.109 -0.23 0.875 0.864 2.81 0.4 0.392168641750228 1.20592350025388 2.183 0.7118 3093383 BCB01_000143 CN1C(=O)C2C=CC(C(O)c3c(F)cccc3Cl)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H06 compound treatment 0.231 0.205 0.44 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.8681 0.9248 3000999 BCB01_000144 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(C#N)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4299 0.576 3093384 BCB01_000145 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H08 compound treatment 0.077 0.0511 0.11 0.182 0.171 0.56 0.1 0.0921686417502279 0.283419731310059 0.5488 0.8648 3093385 BCB01_000146 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H09 compound treatment 0.519 0.493 1.06 0.2 0.189 0.62 0.5 0.492168641750228 1.51342475656848 1.8428 0.9455 3001000 BCB01_000147 CN1C(=O)C2C=CC(C(O)C(c3ccccc3)c4ccccc4)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H10 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.3923 0.7311 3001068 BCB01_000148 CC1(C)[C@H]2CC1C=C(C2)C(O)C3C=CC4C(N3Nc5ccc(Cl)cc5Cl)C(=O)NC4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H12 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.118 0.4427 3001070 BCB01_000150 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccc(Cl)cc4Cl)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H15 compound treatment 69.929 69.9 5.02 0.5 0.489 1.59 -0.222 -0.229831358249772 -0.706734314022971 3.4106 0.6415 3001073 BCB01_000153 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(NC(=O)OC(C)(C)C)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H16 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.8048 0.5067 3093387 BCB01_000154 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H17 compound treatment 0.036 0.0101 0.02 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 1.0222 0.5765 3093388 BCB01_000155 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2NC(=O)OC(C)(C)C)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H18 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.3694 0.3511 3001076 BCB01_000156 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(I)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H19 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.7411 0.7879 3093389 BCB01_000157 CC(C(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H20 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.2669 -0.4853 3093390 BCB01_000158 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H21 compound treatment 0.038 0.0121 0.03 0.273 0.262 0.85 0.462 0.454168641750228 1.39657427916893 1.3137 0.8027 3001078 BCB01_000159 CC(CC(O)C1C=CC2C(N1NC(=O)OC(C)(C)C)C(=O)N(C)C2=O)c3ccc(C)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H22 compound treatment 0.103 0.0771 0.17 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 0.8409 0.7975 3093391 BCB01_000160 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 H24 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.2 0.192168641750228 0.590920987624665 0.1011 0.1457 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I02 mock treatment 0.033 0.00706 0.02 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1945 0.2499 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I03 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.501 0.9876 3001079 BCB01_000161 CN1C(=O)C2C=CC(C(O)c3cccc(O)c3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I04 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.131 -0.248 3093392 BCB01_000162 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I05 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.4422 -0.5042 3093393 BCB01_000163 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I06 compound treatment 0.091 0.0651 0.14 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3697 -0.4803 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I07 compound treatment -0.043 -0.0689 -0.15 -0.364 -0.375 -1.22 0.0 -0.0078313582497721 -0.0240815250045467 -0.803 -0.6542 3093394 BCB01_000165 CN1C(=O)C2C=CC(C(O)c3cn(C(=O)C)c4ccccc34)N(Nc5ccccc5)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I08 compound treatment 0.226 0.2 0.43 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4234 0.7823 3093395 BCB01_000166 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I09 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5757 0.8237 3001082 BCB01_000167 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I12 compound treatment 0.04 0.0141 0.03 -0.125 -0.136 -0.44 -0.083 -0.0908313582497721 -0.27930756774567 -0.3984 -0.7619 3093465 BCB01_000170 CN1C(=O)C2C=CC(C(O)c3cccn3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I14 compound treatment 0.1 0.0741 0.16 0.091 0.0803 0.26 0.125 0.117168641750228 0.36029504538871 0.451 0.9539 3001084 BCB01_000172 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(Nc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I15 compound treatment -0.129 -0.155 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2268 -0.6736 3093467 BCB01_000173 CN1C(=O)C2C=CC(C(O)c3cccs3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I16 compound treatment -0.12 -0.146 -0.31 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.4756 0.5207 3093468 BCB01_000174 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I17 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1926 -0.4178 3001085 BCB01_000175 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I18 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2359 0.4607 3093469 BCB01_000176 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I19 compound treatment -0.281 -0.307 -0.66 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.6356 -0.6031 3001086 BCB01_000177 CN1C(=O)C2C=CC(C(O)C3=C[C@H]4C[C@@H](C3)C4(C)C)N(Nc5ccccc5)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I20 compound treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 0.7 0.692168641750228 2.12842726919769 1.0931 0.5113 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3037 0.7261 3001087 BCB01_000179 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 I24 mock treatment 0.808 0.782 1.69 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 0.8247 0.4547 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J02 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J03 compound treatment -0.16 -0.186 -0.4 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1513 0.1901 3093472 BCB01_000181 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 3001088 BCB01_000182 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J05 compound treatment 0.156 0.13 0.28 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1279 0.4512 3093473 BCB01_000183 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(I)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J06 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 3093474 BCB01_000184 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 3001089 BCB01_000185 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J08 compound treatment 0.098 0.0721 0.16 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4679 0.95 3001153 BCB01_000186 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J09 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.133 0.125168641750228 0.384895145893879 -0.1467 -0.2433 3001154 BCB01_000187 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J10 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.8043 0.8207 3001156 BCB01_000188 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J12 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0674 0.1148 3093475 BCB01_000190 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccco4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J14 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.333 0.325168641750228 0.99989765852309 0.0557 0.0425 3001159 BCB01_000192 CCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J15 compound treatment -0.136 -0.162 -0.35 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.4167 0.471 3093477 BCB01_000193 OC(C1CCCCC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J16 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3001160 BCB01_000194 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J17 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3093478 BCB01_000195 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J18 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.5307 -0.9295 3093479 BCB01_000196 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J19 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.4986 0.9335 3001161 BCB01_000197 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J20 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.2243 0.7414 3093480 BCB01_000198 COc1ccc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J21 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2196 0.3124 3093481 BCB01_000199 CCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J22 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1723 0.2343 3001163 BCB01_000200 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 J24 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4748 -0.7227 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K03 compound treatment -0.115 -0.141 -0.3 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.0217 -0.0515 3093482 BCB01_000201 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(Nc4ccccc4)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K04 compound treatment 0.833 0.807 1.74 -0.4 -0.411 -1.34 0.0 -0.0078313582497721 -0.0240815250045467 0.2198 0.1002 3001164 BCB01_000202 CN1C(=O)C2C=CC(C(O)c3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K05 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3054 -0.3771 3093483 BCB01_000203 CN1C(=O)C2C=CC(C(O)/C=C(\C)/CCC=C(C)C)N(Nc3ccccc3)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K06 compound treatment 0.273 0.247 0.53 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 0.2634 0.375 3093484 BCB01_000204 CN1C(=O)C2C=CC(C(O)c3ccc(I)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K07 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.9139 0.7588 3000112 BCB01_000205 CN1C(=O)C2C=CC(C(O)C(C)(C)C)N(Nc3ccccc3)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K08 compound treatment 0.136 0.11 0.24 0.3 0.289 0.94 0.091 0.0831686417502279 0.255744618241744 0.8277 0.825 3000114 BCB01_000206 COc1ccc(cc1)C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K09 compound treatment 0.455 0.429 0.92 -0.2 -0.211 -0.68 0.8 0.792168641750228 2.4359285255123 1.545 0.5735 3000115 BCB01_000207 CCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K10 compound treatment 0.087 0.0611 0.13 -0.25 -0.261 -0.85 0.545 0.537168641750228 1.65180032191005 0.5404 0.2903 3000116 BCB01_000208 CN1C(=O)C2C=CC(C(O)C3CCCCC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4184 0.5115 3093485 BCB01_000210 CCCCC(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K15 compound treatment 0.0 -0.0259 -0.06 -0.273 -0.284 -0.92 0.25 0.242168641750228 0.744671615781968 -0.1348 -0.1136 3093555 BCB01_000213 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K16 compound treatment -0.13 -0.156 -0.34 0.444 0.433 1.41 0.444 0.436168641750228 1.3412240530323 1.3936 0.706 3093556 BCB01_000214 COc1ccc(C(O)C2C=CC3C(N2N(c4ccccc4)c5ccccc5)C(=O)N(C)C3=O)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K17 compound treatment 0.08 0.0541 0.12 -0.053 -0.0637 -0.21 0.222 0.214168641750228 0.658571264013878 0.328 0.4685 3000122 BCB01_000215 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K18 compound treatment 0.12 0.0941 0.2 0.444 0.433 1.41 0.222 0.214168641750228 0.658571264013878 1.3107 0.8357 3093557 BCB01_000216 CN1C(=O)C2C=CC(C(O)c3ccccn3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K19 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.6341 0.765 3000123 BCB01_000217 OC(C#Cc1ccccc1)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K20 compound treatment -0.115 -0.141 -0.3 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.8098 0.6354 3093558 BCB01_000218 CN1C(=O)C2C=CC(C(O)c3ccc(s3)c4ccccc4)N(C2C1=O)N(c5ccccc5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.7883 0.689 3093559 BCB01_000219 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3000124 BCB01_000220 CN1C(=O)C2C=CC(C(O)c3ccccc3C)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 K24 mock treatment -0.217 -0.243 -0.52 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5447 -0.8293 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L03 compound treatment -0.087 -0.113 -0.24 0.273 0.262 0.85 0.0 -0.0078313582497721 -0.0240815250045467 0.3379 0.3808 3093560 BCB01_000221 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L04 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 3093561 BCB01_000222 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L05 compound treatment -0.25 -0.276 -0.59 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.3828 0.3307 3000127 BCB01_000223 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L06 compound treatment 0.12 0.0941 0.2 -0.1 -0.111 -0.36 0.091 0.0831686417502279 0.255744618241744 0.057 0.1173 3093562 BCB01_000224 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L07 compound treatment 0.32 0.294 0.63 0.2 0.189 0.62 0.333 0.325168641750228 0.99989765852309 1.2987 0.9732 3093563 BCB01_000225 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L08 compound treatment 0.107 0.0811 0.17 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.4162 0.9803 3000128 BCB01_000226 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L09 compound treatment 0.48 0.454 0.98 0.2 0.189 0.62 0.333 0.325168641750228 0.99989765852309 1.4978 0.9798 3093564 BCB01_000227 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L10 compound treatment -0.069 -0.0949 -0.2 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.5275 -0.7375 3000129 BCB01_000228 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4c(F)cccc4Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L12 compound treatment -0.074 -0.0999 -0.22 -0.5 -0.511 -1.66 -0.167 -0.174831358249772 -0.537608623049938 -1.3933 -0.7924 3093566 BCB01_000230 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(s4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L15 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L16 compound treatment 0.154 0.128 0.28 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0521 -0.1203 3000133 BCB01_000234 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L17 compound treatment -0.049 -0.0749 -0.16 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.238 0.545 3093569 BCB01_000235 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L18 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4969 0.5271 3000205 BCB01_000236 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L19 compound treatment 0.12 0.0941 0.2 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.9024 0.9141 3000206 BCB01_000237 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L20 compound treatment -0.107 -0.133 -0.29 0.273 0.262 0.85 0.545 0.537168641750228 1.65180032191005 1.2806 0.6808 3000207 BCB01_000238 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L21 compound treatment 0.556 0.53 1.14 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 1.4047 0.9086 3000208 BCB01_000239 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L22 compound treatment 0.034 0.00806 0.02 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2116 -0.5861 3093570 BCB01_000240 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccn5)C(=O)NC4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 L24 mock treatment -0.2 -0.226 -0.49 -0.091 -0.102 -0.33 -0.083 -0.0908313582497721 -0.27930756774567 -0.6333 -0.972 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M02 mock treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.2127 -0.3193 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M03 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.222 -0.229831358249772 -0.706734314022971 0.0089 0.0084 3000209 BCB01_000241 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccco5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M04 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3093571 BCB01_000242 C/C=C/C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M05 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.5394 -0.9784 3093572 BCB01_000243 CCCCC(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M06 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4909 0.6471 3000211 BCB01_000244 CC(C)C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M07 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1053 -0.228 3093573 BCB01_000245 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M08 compound treatment -0.038 -0.0639 -0.14 0.25 0.239 0.78 -0.2 -0.207831358249772 -0.639084037633758 7.0E-4 6.0E-4 3093574 BCB01_000246 CN1C(=O)C2C=CC(C(O)C3CCC=CC3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M09 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.1207 0.1553 3000213 BCB01_000247 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M12 compound treatment 0.231 0.205 0.44 0.25 0.239 0.78 -0.083 -0.0908313582497721 -0.27930756774567 0.5432 0.5794 3093576 BCB01_000250 CC(C(O)C1C=CC2C(N1N(c3ccccc3)c4ccccc4)C(=O)N(C)C2=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M14 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.3434 0.7367 3000219 BCB01_000252 CN1C(=O)C2C=CC(C(O)c3cccs3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M15 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1529 0.2652 3093647 BCB01_000253 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M16 compound treatment 0.217 0.191 0.41 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.895 0.9409 3000221 BCB01_000254 CN1C(=O)C2C=CC(C(O)Cc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M17 compound treatment 0.08 0.0541 0.12 0.375 0.364 1.18 0.125 0.117168641750228 0.36029504538871 0.9591 0.7713 3093648 BCB01_000255 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M18 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.4899 0.9233 3093649 BCB01_000256 CN1C(=O)C2C=CC(C(O)c3ccc(Br)cc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M19 compound treatment -0.127 -0.153 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2243 -0.6748 3000223 BCB01_000257 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M20 compound treatment 0.04 0.0141 0.03 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.4528 0.5813 3093650 BCB01_000258 CN1C(=O)C2C=CC(C(O)COCc3ccccc3)N(C2C1=O)N(c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M21 compound treatment 0.273 0.247 0.53 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.837 0.9735 3093651 BCB01_000259 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 M24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N02 mock treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.0914 -0.0853 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N03 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4416 -0.6423 3093652 BCB01_000261 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(C#N)cc5)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N04 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 3093653 BCB01_000262 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N05 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5445 0.7431 3000227 BCB01_000263 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N06 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2888 0.3592 3093654 BCB01_000264 C/C=C/C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N07 compound treatment -0.054 -0.0799 -0.17 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1447 -0.2702 3093655 BCB01_000265 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N08 compound treatment 0.179 0.153 0.33 -0.125 -0.136 -0.44 -0.096 -0.103831358249772 -0.319282731066568 -0.2485 -0.3903 3000229 BCB01_000266 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N09 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3093656 BCB01_000267 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N10 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.3159 0.4502 3000231 BCB01_000268 CC(C)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N12 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.9448 0.9078 3000297 BCB01_000270 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N14 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3000299 BCB01_000272 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O)c5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N15 compound treatment -0.182 -0.208 -0.45 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 -0.098 -0.1069 3093658 BCB01_000273 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N16 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.667 0.659168641750228 2.02695185461387 0.9748 0.4755 3093659 BCB01_000274 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N17 compound treatment -0.088 -0.114 -0.25 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.187 -0.332 3000301 BCB01_000275 CC(=O)n1cc(C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N18 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 3093660 BCB01_000276 CC(C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N19 compound treatment -0.04 -0.0659 -0.14 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3356 -0.4032 3093661 BCB01_000277 COC(=O)c1ccc(o1)C(O)C2C=CC3C(N2Nc4ccc(C#N)cc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N20 compound treatment 0.226 0.2 0.43 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.5979 0.5161 3000302 BCB01_000278 CC(CC(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C)o4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N21 compound treatment 0.304 0.278 0.6 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.3692 0.4738 3093662 BCB01_000279 CCCCC(CC)C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N22 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3093663 BCB01_000280 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 N24 mock treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4239 -0.8378 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O03 compound treatment -0.098 -0.124 -0.27 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2285 0.3098 3000303 BCB01_000281 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O04 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3433 -0.8496 3093664 BCB01_000282 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O05 compound treatment -0.07 -0.0959 -0.21 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3753 -0.8173 3093665 BCB01_000283 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5ccc(s5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O06 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2098 -0.5687 3000304 BCB01_000284 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5ccccn5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O07 compound treatment 0.143 0.117 0.25 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.581 0.71 3093666 BCB01_000285 Cn1cccc1C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O08 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3093667 BCB01_000286 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)C(=O)C)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O09 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0805 0.1129 3000307 BCB01_000287 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccccc4)C(=O)N(C3=O)c5ccccc5)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O10 compound treatment 0.045 0.0191 0.04 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.6366 0.7678 3093736 BCB01_000288 CC(C)c1ccc(NN2C3C(C=CC2C(O)C4CCCCC4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O12 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 3093737 BCB01_000290 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O15 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3118 0.6142 3093739 BCB01_000293 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3000311 BCB01_000294 CC(C)c1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C3=O)c5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O17 compound treatment 0.458 0.432 0.93 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.7385 0.7361 3093740 BCB01_000295 OC(C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O18 compound treatment -0.292 -0.318 -0.69 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.0396 0.0382 3093741 BCB01_000296 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O19 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4542 0.5718 3000313 BCB01_000297 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O20 compound treatment 0.103 0.0771 0.17 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.3819 -0.471 3093742 BCB01_000298 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2Nc4ccc(cc4)C(C)C)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O21 compound treatment 0.087 0.0611 0.13 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.6203 0.8328 3000315 BCB01_000299 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O22 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.8679 0.8075 3093743 BCB01_000300 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)C(C)C)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 O24 mock treatment 0.043 0.0171 0.04 -0.091 -0.102 -0.33 -0.217 -0.224831358249772 -0.691359251207241 -0.5688 -0.7414 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P03 compound treatment -0.024 -0.0499 -0.11 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.1055 -0.2202 3000135 BCB01_000301 CC(C(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P04 compound treatment 0.034 0.00806 0.02 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0126 -0.0258 3000137 BCB01_000302 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P05 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1015 -0.2359 3000138 BCB01_000303 CC(CC(O)C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P06 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 3000139 BCB01_000304 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(C#N)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P07 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3884 0.6438 3093744 BCB01_000305 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P08 compound treatment -0.026 -0.0519 -0.11 -0.1 -0.111 -0.36 0.3 0.292168641750228 0.898422243939271 0.2463 0.2528 3000141 BCB01_000306 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P09 compound treatment 0.5 0.474 1.02 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.7177 0.6808 3093745 BCB01_000307 OC(C1C=CC2C(N1Nc3ccc(C#N)cc3)C(=O)N(C2=O)c4ccccc4)c5ccc(Br)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P10 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.838 -0.8449 3093746 BCB01_000308 OC(C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O)c4ccc(Br)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P12 compound treatment -0.182 -0.208 -0.45 0.333 0.322 1.05 0.727 0.719168641750228 2.21145260840264 1.623 0.6523 3093747 BCB01_000310 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccn4)C(=O)NC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P15 compound treatment 0.059 0.0331 0.07 0.1 0.0893 0.29 -0.222 -0.229831358249772 -0.706734314022971 -0.1992 -0.2596 3093749 BCB01_000313 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P16 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.035 0.09 3093750 BCB01_000314 OCC(O)C(O)C1C=CC2C(N1Nc3ccccn3)C(=O)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P17 compound treatment -0.143 -0.169 -0.36 0.1 0.0893 0.29 -0.1 -0.107831358249772 -0.331582781319152 -0.2341 -0.4093 3000147 BCB01_000315 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(I)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P18 compound treatment -0.062 -0.0879 -0.19 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0912 0.2183 3093751 BCB01_000316 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P19 compound treatment -0.091 -0.117 -0.25 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.3503 -0.8412 3093752 BCB01_000317 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3000149 BCB01_000318 CN(C)c1ccc(cc1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P21 compound treatment 0.087 0.0611 0.13 -0.1 -0.111 -0.36 -0.028 -0.0358313582497721 -0.110181876772636 -0.1954 -0.49 3093752 BCB01_000319 OC(C1C=CC2C(N1Nc3ccc(Cl)cc3Cl)C(=O)NC2=O)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P22 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0603 -0.1451 3093753 BCB01_000320 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2000 P24 mock treatment -0.083 -0.109 -0.23 0.048 0.0373 0.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.0794 -0.2993 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A02 compound treatment -0.125 -0.151 -0.33 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4032 0.3674 3000746 BCB02_000002 CC(C)OC(=O)C1=CCC(O1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A03 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.375 0.367168641750228 1.12904818617522 0.2879 0.2361 3000747 BCB02_000003 OC(C1CCCCC1)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A04 compound treatment 0.238 0.212 0.46 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.2138 -0.2335 3000748 BCB02_000004 CCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A05 compound treatment 0.091 0.0651 0.14 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.6193 -0.6634 3000749 BCB02_000005 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A06 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 0.0018 0.0016 3000750 BCB02_000006 COC(=O)C1=CCC(O1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A07 compound treatment 0.063 0.0371 0.08 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4063 0.6116 3093754 BCB02_000007 CCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A08 compound treatment -0.07 -0.0959 -0.21 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.1158 -0.2065 2065163 BCB02_000008 CCOC(=O)/C=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A09 compound treatment -0.125 -0.151 -0.33 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.7974 0.6231 3093755 BCB02_000009 CCCCCCCCCCC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A12 compound treatment -0.026 -0.0519 -0.11 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2601 -0.7987 3000753 BCB02_000012 CCOC(=O)/C=C/c1cc(ccc1O)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A14 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.2285 0.3702 3000754 BCB02_000014 CCOC(=O)/C=C/c1cccc(OC)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A15 compound treatment 0.071 0.0451 0.1 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3945 -0.5171 3093824 BCB02_000015 COc1cc(OC)c(cc1Br)C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3521 -0.4892 3000755 BCB02_000016 CCOC(=O)/C=C/c1cccc(C)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A17 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A18 mock treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1906 0.5907 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A19 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2135 -0.5797 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A20 mock treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A21 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1915 -0.5713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 A24 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B02 compound treatment 0.125 0.0991 0.21 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 0.0551 0.1012 3000756 BCB02_000018 CCOC(=O)C1=CCC(N(CCN2CC(=CCC2c3cc4ccccc4[nH]3)C(=O)OCC)C1)c5cc6ccccc6[nH]5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B03 compound treatment 0.167 0.141 0.3 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0461 -0.0977 3093826 BCB02_000019 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B04 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.6846 -0.9939 3000757 BCB02_000020 CC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B05 compound treatment 0.115 0.0891 0.19 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3398 -0.4352 3093827 BCB02_000021 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(s5)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B06 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5707 -0.8002 3093828 BCB02_000022 Cc1ccc(cc1)[C@@H]2C[C@@H](Sc3ccccc3)[C@@H](CN2S(=O)(=O)c4ccc(C)cc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B07 compound treatment -0.156 -0.182 -0.39 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.1713 0.2734 3000758 BCB02_000023 CC(C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B08 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3264 -0.4643 3093829 BCB02_000024 Cc1ccc(cc1)C2CC=C(CN2S(=O)(=O)c3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B09 compound treatment 0.0 -0.0259 -0.06 -0.444 -0.455 -1.48 0.727 0.719168641750228 2.21145260840264 0.3911 0.147 3000759 BCB02_000025 CC(CC(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(C)o5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B10 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3093830 BCB02_000026 Cc1ccc(cc1)S(=O)(=O)N2CC(=CCC2c3ccccc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B12 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 1.0972 0.8907 3000760 BCB02_000028 Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B14 compound treatment 0.375 0.349 0.75 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.4694 0.9864 3093833 BCB02_000030 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B15 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 3000761 BCB02_000031 CC(=C)[C@H]1CCC(=CC1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B16 compound treatment -0.067 -0.0929 -0.2 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.6612 0.6799 3093834 BCB02_000032 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccccc3)C(=O)O)c4ccc(C#N)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B17 mock treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5475 0.7216 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B18 mock treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6918 0.904 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B19 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B20 mock treatment 0.118 0.0921 0.2 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0969 -0.2497 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B21 mock treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6447 -0.7785 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B22 mock treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 -0.133 -0.140831358249772 -0.433058195902972 -0.171 -0.2771 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 B24 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C03 compound treatment 0.192 0.166 0.36 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.3585 0.423 3000763 BCB02_000035 Cc1ccccc1C(O)C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C04 compound treatment -0.056 -0.0819 -0.18 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.1232 -0.2125 3093836 BCB02_000036 CCOC(=O)[C@H]1CC=C2[C@@H]1c3ccccc3OC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C05 compound treatment 0.097 0.0711 0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2629 0.7278 3093837 BCB02_000037 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2n4cnnc4)C(=O)N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C06 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.35 0.7837 3000764 BCB02_000038 CCOC(=O)[C@H]1CC=C2[C@@H]1c3cc(Br)ccc3OC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C07 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0479 0.0789 3093838 BCB02_000039 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C08 compound treatment 0.276 0.25 0.54 0.333 0.322 1.05 0.273 0.265168641750228 0.815396904734327 1.387 0.9679 3000765 BCB02_000040 CCOC(=O)/C=C/c1cc(Br)ccc1OC(=O)C#CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C09 compound treatment -0.28 -0.306 -0.66 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.4147 -0.6275 3093839 BCB02_000041 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5cccc6ccccc56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C10 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 -0.039 -0.0468313582497721 -0.144007014967243 0.2074 0.4942 3000766 BCB02_000042 O=c1oc2ccccc2cc1C#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C12 compound treatment -0.28 -0.306 -0.66 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 -0.0597 -0.0673 3000767 BCB02_000044 Cn1c2C3NC(C(=O)c2c4ccccc14)C(C)(C=C3)C(=O)OCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C15 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0835 0.2403 3093842 BCB02_000047 CCCCC(CC)C(O)C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C16 compound treatment 0.889 0.863 1.86 0.5 0.489 1.59 -0.222 -0.229831358249772 -0.706734314022971 1.5847 0.6219 3093843 BCB02_000048 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C17 mock treatment -0.043 -0.0689 -0.15 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4951 -0.7061 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C18 mock treatment 0.563 0.537 1.16 0.444 0.433 1.41 0.556 0.548168641750228 1.68562546010466 2.455 0.9886 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C19 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4251 -0.8541 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C20 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0091 -0.0182 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C21 mock treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.4146 -0.4218 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C22 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 C24 mock treatment 0.103 0.0771 0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.062 0.3615 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D03 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0608 -0.1211 3093845 BCB02_000051 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5c(F)cccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D04 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2017 -0.5566 3000770 BCB02_000052 Cc1ccc(cc1)S(=O)(=O)N2C[C@H]([C@@H](C[C@H]2c3ccccc3)Sc4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D05 compound treatment -0.217 -0.243 -0.52 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.9088 -0.9705 3093846 BCB02_000053 Cc1cc(C)c(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c(C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1855 0.2913 3000771 BCB02_000054 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D07 compound treatment 0.261 0.235 0.51 0.4 0.389 1.27 0.1 0.0921686417502279 0.283419731310059 1.187 0.8524 3092586 BCB02_000055 Cc1ccccc1C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D08 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.2627 -0.3592 3092495 BCB02_000056 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(F)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D09 compound treatment 0.042 0.0161 0.03 0.083 0.0723 0.24 0.273 0.265168641750228 0.815396904734327 0.6265 0.7377 3000772 BCB02_000057 OC(C1CCC=CC1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D10 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 3092496 BCB02_000058 CCOC(=O)C1=C[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D12 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.1014 -0.1885 3000773 BCB02_000060 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D15 compound treatment 0.24 0.214 0.46 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6492 0.7841 3092499 BCB02_000063 CC(=CCC/C(=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)/C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D16 compound treatment -0.125 -0.151 -0.33 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4032 0.3674 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D17 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1636 0.5687 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D18 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D19 mock treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.1366 0.1785 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D20 mock treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2004 -0.5529 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D21 mock treatment 0.043 0.0171 0.04 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.1581 0.597 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D22 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.2333 -0.3408 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 D24 mock treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.041 -0.084 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E02 compound treatment 0.043 0.0171 0.04 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.8065 0.8342 3000776 BCB02_000066 CCOC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(CC)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E03 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1321 -0.2433 3000847 BCB02_000067 CC1(C)[C@H]2C[C@@H]1C=C(C2)C(O)C3C=CC4C(N3n5cnnc5)C(=O)N(Cc6ccccc6)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E04 compound treatment 0.045 0.0191 0.04 -0.333 -0.344 -1.12 -0.143 -0.150831358249772 -0.463808321534433 -0.8891 -0.7346 3000848 BCB02_000068 CCOC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(CC)C2=O)Sc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E05 compound treatment -0.04 -0.0659 -0.14 -0.375 -0.386 -1.25 -0.111 -0.118831358249772 -0.365407919513759 -1.017 -0.7741 3000849 BCB02_000069 OC(C1C=CC2C(N1n3cnnc3)C(=O)N(Cc4ccccc4)C2=O)c5ccc(Br)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E06 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 3000850 BCB02_000070 OC(=O)C1=CC[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E07 compound treatment 0.037 0.0111 0.02 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.1393 0.1757 3000851 BCB02_000071 OC(/C=C/c1ccc(cc1)[N+](=O)[O-])C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E08 compound treatment 0.231 0.205 0.44 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 0.0618 0.0677 3092501 BCB02_000072 OC(=O)[C@H]1[C@H](C[C@@H]2[C@H]1C(=O)N(C2=O)c3ccccc3)Sc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E09 compound treatment -0.1 -0.126 -0.27 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3727 0.5123 3000852 BCB02_000073 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E12 compound treatment 0.367 0.341 0.74 -0.125 -0.136 -0.44 -0.091 -0.0988313582497721 -0.303907668250838 -0.0056 -0.0062 3000853 BCB02_000076 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E14 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1613 -0.3837 3000854 BCB02_000078 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E15 compound treatment -0.086 -0.112 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1733 -0.7072 3092505 BCB02_000079 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccccc5F)C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E16 compound treatment 0.087 0.0611 0.13 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.4272 -0.4979 3000855 BCB02_000080 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E17 mock treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E18 mock treatment 0.048 0.0221 0.05 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0178 -0.0349 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E19 mock treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E20 mock treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5935 -0.7775 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E21 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0313 0.0797 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 E24 mock treatment 0.03 0.00406 0.01 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.384 -0.5999 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F02 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.2438 -0.3141 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F03 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 3000856 BCB02_000083 COc1ccc(NN2C3C(C=CC2C(O)c4ccccc4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F04 compound treatment -0.083 -0.109 -0.23 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.7946 -0.6958 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F05 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.2582 0.3002 3092509 BCB02_000085 CCCCC(O)C1C=CC2C(N1Nc3ccc(OC)cc3)C(=O)N(C4CCCCC4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F06 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1713 -0.4127 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F07 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 3092510 BCB02_000087 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(F)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F08 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F09 compound treatment 0.167 0.141 0.3 0.333 0.322 1.05 0.4 0.392168641750228 1.20592350025388 1.4768 0.9081 3092511 BCB02_000089 C/C=C/C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F12 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.1024 0.0991 3092513 BCB02_000092 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2Cl)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F14 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5923 0.8046 3092514 BCB02_000094 CCOC(=O)C1=C[C@H](N([C@H]1c2cccc3ccccc23)S(=O)(=O)c4ccc(C)cc4)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F15 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 3092515 BCB02_000095 COc1cc(cc(OC)c1OC)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F16 compound treatment 0.042 0.0161 0.03 0.4 0.389 1.27 -0.1 -0.107831358249772 -0.331582781319152 0.5593 0.4273 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F17 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F18 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F19 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4068 -0.5742 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F20 mock treatment -0.121 -0.147 -0.32 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.1793 -0.2939 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F21 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4784 -0.8625 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F22 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0627 -0.1206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 F24 mock treatment 0.071 0.0451 0.1 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2305 0.6756 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G03 compound treatment 0.2 0.174 0.38 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.5675 0.9942 3092587 BCB02_000099 CCCCCCCCCCC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G04 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3000863 BCB02_000100 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)C[Si](C)(C)C)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G05 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2267 0.6715 3092588 BCB02_000101 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G06 compound treatment -0.098 -0.124 -0.27 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2059 0.2894 3092589 BCB02_000102 CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G07 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3719 0.858 3000864 BCB02_000103 COc1ccc(C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5)c6ccccc16 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G08 compound treatment 0.414 0.388 0.84 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.2715 0.3015 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G09 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3092591 BCB02_000105 COc1ccc(cc1OCc2ccccc2)C(O)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G10 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.008 0.0216 3000865 BCB02_000106 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2I)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G12 compound treatment 0.25 0.224 0.48 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6616 0.7875 3000866 BCB02_000108 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C#N)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G15 compound treatment -0.029 -0.0549 -0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3107 -0.7511 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G16 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2069 0.2656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G17 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G18 mock treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G19 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2973 -0.8144 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G20 mock treatment -0.112 -0.138 -0.3 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1748 -0.3167 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G21 mock treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.1436 0.2422 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G22 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.095 -0.102831358249772 -0.316207718503422 -0.434 -0.8482 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 G24 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H03 compound treatment -0.071 -0.0969 -0.21 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5849 -0.9654 3092597 BCB02_000115 OC(CCc1ccccc1)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H04 compound treatment -0.13 -0.156 -0.34 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.5941 0.5187 3000869 BCB02_000116 CCOC(=O)C1=C[C@@H](C(C)C)N([C@H]1c2ccccc2F)S(=O)(=O)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H05 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3192 0.7651 3092598 BCB02_000117 COc1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccccc4F)C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3000870 BCB02_000118 CCOC(=O)C1=C[C@@H](CC)N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H07 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 1.333 1.32516864175023 3.51624577099776 2.2688 0.6427 3000871 BCB02_000119 O=c1cccc(o1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H08 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.7282 0.7614 3092599 BCB02_000120 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H09 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 1.083 1.07516864175023 3.17968299021798 2.4085 0.7193 3000872 BCB02_000121 COc1cccc(c1)c2cccc(=O)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H10 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 3092600 BCB02_000122 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H12 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2646 0.7548 3092601 BCB02_000124 CCOC(=O)C1=C[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H15 compound treatment 0.24 0.214 0.46 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0241 0.0397 3000875 BCB02_000127 Clc1ccccc1c2cccc(=O)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H16 compound treatment 0.079 0.0531 0.11 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2404 0.694 3092602 BCB02_000128 C[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H17 mock treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2977 0.7622 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H18 mock treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5222 -0.8371 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H19 mock treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.8288 -0.973 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H20 mock treatment -0.125 -0.151 -0.33 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.4197 -0.5184 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H21 mock treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2273 -0.5723 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H22 mock treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5495 0.813 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 H24 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.0542 0.0733 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I02 compound treatment 0.182 0.156 0.34 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.348 0.7819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I03 compound treatment -0.308 -0.334 -0.72 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 -0.2141 -0.1931 3000948 BCB02_000131 OC(C(c1ccccc1)c2ccccc2)C3C=CC4C(N3Nc5ccc(cc5)[N+](=O)[O-])C(=O)N(C4=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I04 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.338 0.6284 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I05 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.7912 0.7667 3000950 BCB02_000133 OC(C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4)c5cccc6ccccc56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I06 compound treatment 0.031 0.00506 0.01 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.7982 0.7482 3000951 BCB02_000134 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I07 compound treatment -0.049 -0.0749 -0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1272 -0.7618 3092604 BCB02_000135 C/C=C/C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I08 compound treatment 0.115 0.0891 0.19 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4936 0.6916 3000952 BCB02_000136 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I09 compound treatment 0.174 0.148 0.32 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 1.1305 0.9083 3092605 BCB02_000137 CCC(CC)C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I12 compound treatment -0.089 -0.115 -0.25 0.25 0.239 0.78 0.182 0.174168641750228 0.535570761488036 0.6154 0.6301 3092607 BCB02_000140 CCOC(=O)[C@@H]1N([C@@H](CC=C1C(=O)OCC)c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I14 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4773 0.9436 3000954 BCB02_000142 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(OC)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I15 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3092679 BCB02_000143 OB(O)c1ccc(cc1)C(O)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I16 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1022 0.2611 3000955 BCB02_000144 CCOC(=O)C1=CC[C@H](N([C@H]1C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I17 mock treatment 0.087 0.0611 0.13 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.583 -0.5181 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I18 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I19 mock treatment 0.037 0.0111 0.02 0.375 0.364 1.18 -0.111 -0.118831358249772 -0.365407919513759 0.4866 0.3925 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I20 mock treatment 0.357 0.331 0.71 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.6127 0.7611 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I21 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 I24 mock treatment 0.333 0.307 0.66 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 0.1136 0.1428 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J02 compound treatment -0.13 -0.156 -0.34 0.444 0.433 1.41 0.125 0.117168641750228 0.36029504538871 0.8273 0.5543 3092680 BCB02_000146 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J03 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.261 -0.3108 3000957 BCB02_000147 Fc1ccc(cc1)c2cccc(=O)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J04 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1022 0.2611 3092681 BCB02_000148 CCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3000958 BCB02_000149 O=c1cccc(o1)c2ccc(C#N)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J06 compound treatment -0.167 -0.193 -0.42 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.2365 -0.3547 3000959 BCB02_000150 CC(C)[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3092682 BCB02_000151 FC(F)(F)c1ccc(cc1)c2cccc(=O)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J08 compound treatment 0.067 0.0411 0.09 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0172 0.175 3092683 BCB02_000152 Cc1ccc(cc1)[C@@H]2N([C@@H](C=C2C(=O)O)C(C)(C)C)S(=O)(=O)c3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J09 compound treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2997 0.3686 3000960 BCB02_000153 FC(F)(F)c1ccccc1c2cccc(=O)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J10 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3092684 BCB02_000154 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J12 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4737 0.9361 3000962 BCB02_000156 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J14 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1124 0.2791 3092686 BCB02_000158 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J15 compound treatment -0.021 -0.0469 -0.1 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3379 0.6807 3000963 BCB02_000159 O=c1cccc(CCc2ccccc2)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J16 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.1474 -0.1353 3092687 BCB02_000160 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J17 mock treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J18 mock treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2915 0.7575 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J19 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J20 mock treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2044 -0.6853 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J21 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J22 mock treatment 0.185 0.159 0.34 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.1069 0.1707 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 J24 mock treatment -0.259 -0.285 -0.61 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.6851 -0.8385 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K03 compound treatment -0.034 -0.0599 -0.13 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1221 -0.2268 3092689 BCB02_000163 CC(C(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K04 compound treatment 0.156 0.13 0.28 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.325 0.7651 3000965 BCB02_000164 CCOC(=O)C1=CC[C@H](N([C@H]1C=C(C)C)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K05 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6077 -0.9959 3092690 BCB02_000165 CC(CC(O)C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5ccc(C)o5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K06 compound treatment 0.304 0.278 0.6 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.7176 0.9535 3000966 BCB02_000166 CCOC(=O)C1=CC[C@H](N([C@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K07 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5056 -0.9414 3092691 BCB02_000167 OC(C1C=CC2C(N1Nc3ccc(cc3)[N+](=O)[O-])C(=O)N(C2=O)c4ccccc4)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K08 compound treatment 0.1 0.0741 0.16 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 1.1543 0.7416 3092692 BCB02_000168 CCOC(=O)C1=CC[C@H](N([C@H]1c2cccc(OC)c2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K09 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2053 -0.3773 3000967 BCB02_000169 OC(Cc1ccccc1)C2C=CC3C(N2Nc4ccc(cc4)[N+](=O)[O-])C(=O)N(C3=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K10 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.187 -0.194831358249772 -0.599108874312859 -0.5543 -0.7712 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K12 compound treatment -0.08 -0.106 -0.23 0.444 0.433 1.41 -0.091 -0.0988313582497721 -0.303907668250838 0.506 0.3468 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K16 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K17 mock treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 -0.0022 -0.0026 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K18 mock treatment -0.087 -0.113 -0.24 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.7563 -0.9117 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K19 mock treatment 0.087 0.0611 0.13 -0.083 -0.0937 -0.3 0.0 -0.0078313582497721 -0.0240815250045467 -0.1137 -0.3419 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K20 mock treatment -0.069 -0.0949 -0.2 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.6836 -0.931 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K21 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K22 mock treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.3889 -0.4938 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 K24 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L03 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 3000972 BCB02_000179 O=c1cccc(/C=C/c2ccccc2)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L04 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.33 0.7664 3092698 BCB02_000180 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccco3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L05 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.276 0.2481 3000973 BCB02_000181 O=c1cccc(o1)c2cccc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L06 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 3092699 BCB02_000182 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3cccc4ccccc34)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L07 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.8057 0.6566 3000974 BCB02_000183 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2cccc(Cl)c2)c3cccc(Cl)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L08 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 3092700 BCB02_000184 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(Br)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L09 compound treatment 0.154 0.128 0.28 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.6363 0.9513 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L10 compound treatment 0.417 0.391 0.84 -0.364 -0.375 -1.22 0.75 0.742168641750228 2.282177897355 1.1011 0.4047 3000975 BCB02_000186 CC[C@@H]1C=C([C@@H](N1S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)C(C)C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L12 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.182 0.174168641750228 0.535570761488036 0.8819 0.7486 3000976 BCB02_000188 Cc1ccc(cc1)S(=O)(=O)N2[C@@H](C=C([C@@H]2c3ccccc3)C(=O)O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L15 compound treatment 0.107 0.0811 0.17 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.9139 0.8147 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L16 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2417 0.6961 3092774 BCB02_000192 CC[C@@H]1C(Sc2ccccc2)C([C@@H](N1S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L17 mock treatment 0.083 0.0571 0.12 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.1966 0.2451 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L18 mock treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4884 -0.9394 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L19 mock treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L20 mock treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 0.2 0.192168641750228 0.590920987624665 -0.0022 -0.003 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L21 mock treatment 0.192 0.166 0.36 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.5427 0.9908 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L22 mock treatment 0.111 0.0851 0.18 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 0.0251 0.0497 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 L24 mock treatment 0.28 0.254 0.55 0.111 0.1 0.33 -0.083 -0.0908313582497721 -0.27930756774567 0.3433 0.4932 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M02 compound treatment 0.091 0.0651 0.14 0.25 0.239 0.78 0.571 0.563168641750228 1.73175064855185 1.53 0.8037 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M03 compound treatment 0.037 0.0111 0.02 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.8404 0.8292 3092775 BCB02_000195 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(I)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M04 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3118 0.6142 3001048 BCB02_000196 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M05 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.6011 0.7933 3092776 BCB02_000197 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)[N+](=O)[O-])C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M06 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4475 0.9447 3001049 BCB02_000198 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M07 compound treatment -0.034 -0.0599 -0.13 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2969 0.6276 3092777 BCB02_000199 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M08 compound treatment -0.077 -0.103 -0.22 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5788 -0.7338 3092778 BCB02_000200 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(CC)cc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M09 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2473 -0.558 3001050 BCB02_000201 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(cc4)N(C)C)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M12 compound treatment 0.308 0.282 0.61 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.5518 0.7738 3092780 BCB02_000204 CCOC(=O)C1=CC[C@H](N([C@H]1c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3)c4cc(Cl)ccc4Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M14 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3092781 BCB02_000206 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M15 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 3001170 BCB02_000207 COc1ccc(NN2C3C(C=CC2C(O)c4ccco4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M16 mock treatment 0.077 0.0511 0.11 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.2244 0.2781 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M17 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M18 mock treatment 0.125 0.0991 0.21 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.3615 0.4082 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M19 mock treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.2252 0.2949 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M20 mock treatment -0.094 -0.12 -0.26 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3803 -0.847 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M21 mock treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.0328 -0.0434 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 M24 mock treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.4356 -0.8438 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N02 compound treatment -0.182 -0.208 -0.45 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.3984 0.4118 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N03 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.4168 0.4954 3001171 BCB02_000210 CC(C)OC(=O)/C=C\1/C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N04 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N05 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2244 0.5989 3001172 BCB02_000212 CC(C)OC(=O)/C=C/1\C[C@H](O[C@H](O1)c2ccc([Ac])cc2)c3ccc([Ac])cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N06 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.0045 0.008 3092785 BCB02_000213 CCOC1=C2C(N(CC2C3C(C1)C(=O)N(C3=O)c4ccccc4)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N07 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3131 -0.7954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N08 compound treatment 0.02 -0.00594 -0.01 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1933 0.5187 3001173 BCB02_000215 CCOC1=C2C(N(CC2n3n(C1)c(=O)n(c4ccccc4)c3=O)S(=O)(=O)c5ccc(C)cc5)c6ccc(C)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N09 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N10 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0384 -0.0813 3001174 BCB02_000217 Cc1ccc(cc1)C2C3C(CN2S(=O)(=O)c4ccc(C)cc4)C5C(CC3=O)C(=O)N(C5=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N12 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3702 0.7627 3092789 BCB02_000219 CCN1C(=O)C2CC(=O)C3C(N(CC3C2C1=O)S(=O)(=O)c4ccc(C)cc4)c5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N14 compound treatment -0.039 -0.0649 -0.14 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3367 -0.7773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N15 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.125 0.117168641750228 0.36029504538871 -0.3136 -0.3399 3001176 BCB02_000222 CC(C)OC(=O)CC(=O)CC(O)c1ccc(cc1)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N16 mock treatment 2.478 2.45 3.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 1.5698 0.4998 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N17 mock treatment 0.182 0.156 0.34 0.25 0.239 0.78 -0.125 -0.132831358249772 -0.408458095397804 0.4076 0.4332 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N18 mock treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.25 0.242168641750228 0.744671615781968 0.2513 0.287 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N19 mock treatment -0.115 -0.141 -0.3 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.6411 -0.9887 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N20 mock treatment 0.148 0.122 0.26 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5497 0.9904 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N21 mock treatment 0.217 0.191 0.41 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.2414 0.3634 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N22 mock treatment 0.095 0.0691 0.15 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.5377 -0.68 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 N24 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4009 0.7695 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O03 compound treatment -0.167 -0.193 -0.42 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.7451 0.5706 3092792 BCB02_000225 COc1ccc(NN2C3C(C=CC2C(O)c4ccc(OC)c(OCc5ccccc5)c4)C(=O)N(C6CCCCC6)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O04 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4003 0.5817 3001178 BCB02_000226 CCOC(=O)C1=CC[C@H](N([C@@H]1C#N)S(=O)(=O)c2ccc(C)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O05 compound treatment -0.032 -0.0579 -0.12 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0797 0.1024 3092860 BCB02_000227 COc1ccc(NN2C3C(C=CC2C(O)c4ccccn4)C(=O)N(C5CCCCC5)C3=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O06 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0503 0.0782 3001179 BCB02_000228 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)CC[Si](C)(C)C)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O07 compound treatment 0.214 0.188 0.41 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.7636 0.9698 3092861 BCB02_000229 CCOc1cc(ccc1O)C(O)C2C=CC3C(N2Nc4ccc(OC)cc4)C(=O)N(C5CCCCC5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O08 compound treatment 0.615 0.589 1.27 0.111 0.1 0.33 -0.083 -0.0908313582497721 -0.27930756774567 0.7602 0.5671 3001245 BCB02_000230 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccn3C(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O09 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.0097 -0.0199 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O10 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.356 0.8558 3001246 BCB02_000232 CCOC(=O)C1=CCC(N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccc(C#N)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O12 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 3001247 BCB02_000234 CCOC(=O)C1=CCC(NC1)c2cc3ccccc3[nH]2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O15 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 3092865 BCB02_000237 CCC(CC)C(O)C1C=CC2C(N1Nc3ccccc3F)C(=O)N(C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O16 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3777 0.5721 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O17 mock treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.548 -0.9753 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O18 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0354 -0.0756 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O19 mock treatment -0.16 -0.186 -0.4 0.1 0.0893 0.29 -0.1 -0.107831358249772 -0.331582781319152 -0.2552 -0.4284 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O20 mock treatment 0.192 0.166 0.36 -0.111 -0.122 -0.4 0.083 0.0751686417502279 0.231144517736576 0.1118 0.1922 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O21 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1893 0.2983 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O22 mock treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3995 0.852 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 O24 mock treatment -0.024 -0.0499 -0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0961 -0.8309 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P03 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.586 0.7967 3001250 BCB02_000240 CC(C)OC(=O)CC(=O)CC(O)c1cccc(C#N)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P04 compound treatment 0.083 0.0571 0.12 -0.125 -0.136 -0.44 0.077 0.0691686417502279 0.2126944423577 -0.0608 -0.1205 3092867 BCB02_000241 CCOC(=O)C1=CC[C@H](N([C@H]1CC)S(=O)(=O)c2ccc(C)cc2)c3ccc(OC)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P05 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3001251 BCB02_000242 CC(C)OC(=O)CC(=O)CC(O)c1ccc(C#N)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P06 compound treatment 0.174 0.148 0.32 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.8167 0.9086 3092868 BCB02_000243 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 3001252 BCB02_000244 COC(=O)C1=CCC(CC1)(C=C)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P08 compound treatment -0.167 -0.193 -0.42 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.6589 -0.9978 3092869 BCB02_000245 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3cccc(Cl)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P09 compound treatment 0.269 0.243 0.52 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 1.2179 0.9771 3001253 BCB02_000246 COC(=O)/C=C(/CC(O)c1cccc(Cl)c1)\OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P10 compound treatment 0.148 0.122 0.26 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.9175 0.8463 3092870 BCB02_000247 CCOC(=O)C1=CC[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)c3ccccc3C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P12 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.0809 0.1388 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P15 compound treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 0.1298 0.2333 3092872 BCB02_000252 FCCOC(=O)C1=CCC(O1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P16 mock treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2449 0.5052 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P17 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P18 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P19 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4416 -0.7326 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P20 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P21 mock treatment 0.16 0.134 0.29 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0548 -0.1185 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P22 mock treatment 0.077 0.0511 0.11 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1581 -0.4193 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2088 P24 mock treatment 0.167 0.141 0.3 0.25 0.239 0.78 0.818 0.810168641750228 2.49127875164893 2.0631 0.7852 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A02 compound treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.5945 -0.7489 3067555 PK04_093002 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A03 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.001 -0.0023 3186890 PK04_093003 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A04 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.375 0.367168641750228 1.12904818617522 0.3377 0.2801 3186891 PK04_093004 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A05 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1927 0.4881 3067558 PK04_093005 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A06 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 -0.25 -0.257831358249772 -0.792834665791061 -0.8855 -0.8439 3186892 PK04_093006 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A07 compound treatment -0.174 -0.2 -0.43 0.25 0.239 0.78 -0.444 -0.451831358249772 -1.3893871030414 -0.6018 -0.3648 3067559 PK04_093007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A08 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.7446 0.781 3186893 PK04_093008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A09 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.4 0.392168641750228 1.20592350025388 1.0606 0.7636 3186894 PK04_093009 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A12 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0117 0.0321 3186896 PK04_093012 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A14 mock treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.7559 0.6895 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A15 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.444 0.436168641750228 1.3412240530323 0.9097 0.6624 3067562 PK04_093013 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A16 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1663 -0.3982 3186897 PK04_093014 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A17 compound treatment -0.077 -0.103 -0.22 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.6313 -0.7204 3067564 PK04_093015 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A18 compound treatment -0.103 -0.129 -0.28 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.7969 -0.9307 3186898 PK04_093016 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A19 compound treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.1032 0.1657 3186899 PK04_093017 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A20 compound treatment 0.139 0.113 0.24 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0955 0.1697 3067604 PK04_093018 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A21 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5968 0.8713 3186900 PK04_093019 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 A24 compound treatment 0.292 0.266 0.57 -0.25 -0.261 -0.85 -0.167 -0.174831358249772 -0.537608623049938 -0.4685 -0.4053 3186902 PK04_093022 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B02 compound treatment -0.091 -0.117 -0.25 -0.444 -0.455 -1.48 0.125 0.117168641750228 0.36029504538871 -0.791 -0.5129 3186903 PK04_093024 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B03 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3067614 PK04_093025 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B04 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5998 -0.975 3186904 PK04_093026 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B05 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.7205 0.8551 3186905 PK04_093027 COC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B06 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.3715 -0.5798 3068180 PK04_093028 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B07 compound treatment 0.381 0.355 0.77 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.408 0.5322 3186906 PK04_093029 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3186992 PK04_093030 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B09 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.333 0.325168641750228 0.99989765852309 0.0557 0.0425 3068181 PK04_093031 COC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B10 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3186993 PK04_093032 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3186994 PK04_093034 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B14 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B15 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 3068183 PK04_093035 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B16 compound treatment 0.25 0.224 0.48 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.7015 0.9908 3186995 PK04_093036 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B17 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3839 0.581 3186996 PK04_093037 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B18 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6524 0.7757 3068184 PK04_093038 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B19 compound treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2099 0.3575 3186997 PK04_093039 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B20 compound treatment -0.11 -0.136 -0.29 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.3993 0.5047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B21 compound treatment -0.154 -0.18 -0.39 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 -0.1643 -0.1674 3068185 PK04_093041 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B22 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3186999 PK04_093042 CN(C)C(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 B24 compound treatment 0.091 0.0651 0.14 -0.083 -0.0937 -0.3 -0.1 -0.107831358249772 -0.331582781319152 -0.2863 -0.6071 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C03 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2011 0.266 3187002 PK04_093047 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3068188 PK04_093048 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C05 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1855 0.2913 3187003 PK04_093049 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C06 compound treatment 0.036 0.0101 0.02 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5811 0.7903 3187004 PK04_093050 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C07 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0553 0.1707 3068189 PK04_093051 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C08 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 -0.077 -0.0848313582497721 -0.260857492366793 -0.249 -0.8409 3187005 PK04_093052 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C09 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.4 0.392168641750228 1.20592350025388 0.4891 0.3852 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C10 compound treatment -0.098 -0.124 -0.27 0.7 0.689 2.24 0.7 0.692168641750228 2.12842726919769 2.3684 0.7635 3068190 PK04_093054 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C12 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3602 0.6542 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C15 mock treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.2446 -0.3231 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C16 mock treatment -0.056 -0.0819 -0.18 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.2737 0.5525 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C17 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 3187008 PK04_093057 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C18 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.484 0.6458 3068193 PK04_093058 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C19 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2163 0.4399 3187009 PK04_093059 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C20 compound treatment -0.138 -0.164 -0.35 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.0851 0.1325 3187010 PK04_093060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.6439 0.5332 3068197 PK04_093061 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C22 compound treatment -0.125 -0.151 -0.33 0.375 0.364 1.18 0.182 0.174168641750228 0.535570761488036 0.8052 0.6009 3187011 PK04_093062 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 C24 compound treatment -0.217 -0.243 -0.52 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 -0.2159 -0.2387 3187012 PK04_093064 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D03 compound treatment -0.154 -0.18 -0.39 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.8304 -0.9568 3187092 PK04_093067 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D04 compound treatment 0.043 0.0171 0.04 0.375 0.364 1.18 -0.333 -0.340831358249772 -1.04806070853218 0.1 0.0632 3187093 PK04_093068 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D05 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3068220 PK04_093069 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D06 compound treatment 0.4 0.374 0.81 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 1.2575 0.9403 3187094 PK04_093070 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D07 compound treatment -0.083 -0.109 -0.23 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0182 0.0485 3068223 PK04_093071 COC(=O)[C@H]1COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D08 compound treatment 0.44 0.414 0.89 0.2 0.189 0.62 0.3 0.292168641750228 0.898422243939271 1.3894 0.9867 3187095 PK04_093072 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D09 compound treatment 0.32 0.294 0.63 0.111 0.1 0.33 0.231 0.223168641750228 0.686246377082193 0.9505 0.9606 3068225 PK04_093073 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D10 compound treatment 0.5 0.474 1.02 0.222 0.211 0.69 0.167 0.159168641750228 0.489445573040845 1.2693 0.9578 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D12 mock treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.2562 -0.457 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D15 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D16 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D17 compound treatment -0.043 -0.0689 -0.15 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 0.9783 0.7175 3187098 PK04_093077 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D18 compound treatment 0.333 0.307 0.66 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.1707 0.2303 3187099 PK04_093078 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D19 compound treatment 0.04 0.0141 0.03 -0.2 -0.211 -0.68 0.364 0.356168641750228 1.09522304798062 0.2544 0.1969 3068229 PK04_093079 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D20 compound treatment 0.185 0.159 0.34 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5807 0.7559 3187100 PK04_093080 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D21 compound treatment 0.107 0.0811 0.17 0.5 0.489 1.59 0.308 0.300168641750228 0.923022344444439 1.5523 0.8402 3068232 PK04_093081 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D22 compound treatment 0.462 0.436 0.94 0.125 0.114 0.37 0.6 0.592168641750228 1.82092601288309 1.8087 0.8684 3187101 PK04_093082 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 D24 compound treatment 0.32 0.294 0.63 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.7488 0.8007 3068234 PK04_093084 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E02 mock treatment -0.304 -0.33 -0.71 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 0.599 0.3135 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E03 compound treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 -0.133 -0.140831358249772 -0.433058195902972 -0.3905 -0.6791 3187103 PK04_093085 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E04 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 3187104 PK04_093086 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E05 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2044 -0.6853 3068237 PK04_093087 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E06 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5383 0.9987 3187105 PK04_093088 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E07 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.636 0.58 3068240 PK04_093089 COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E08 compound treatment -0.029 -0.0549 -0.12 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.6078 0.5014 3187106 PK04_093090 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E09 mock treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.2844 -0.4222 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E12 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.187 -0.194831358249772 -0.599108874312859 -0.0281 -0.0391 3187107 PK04_093092 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E14 compound treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.444 0.436168641750228 1.3412240530323 1.1832 0.8263 3187108 PK04_093094 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E15 compound treatment -0.087 -0.113 -0.24 -0.444 -0.455 -1.48 0.444 0.436168641750228 1.3412240530323 -0.2196 -0.1092 3187109 PK04_093095 COC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E16 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 3068267 PK04_093096 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E17 mock treatment -0.12 -0.146 -0.31 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6323 -0.7714 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E18 mock treatment -0.105 -0.131 -0.28 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.394 -0.8508 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E19 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1331 0.2346 3187110 PK04_093097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E20 compound treatment 0.183 0.157 0.34 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.016 -0.0336 3187111 PK04_093098 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E21 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.008 0.0216 3068269 PK04_093099 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 E24 compound treatment 0.478 0.452 0.97 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.9454 0.7927 3187185 PK04_093102 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F02 mock treatment 0.077 0.0511 0.11 -0.333 -0.344 -1.12 0.143 0.135168641750228 0.415645271525339 -0.3416 -0.2853 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F03 compound treatment 0.091 0.0651 0.14 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.6195 0.8768 3068274 PK04_093103 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F04 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0957 -0.1739 3187186 PK04_093104 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F05 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3068276 PK04_093105 COC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F06 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 3187187 PK04_093106 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F07 compound treatment 0.174 0.148 0.32 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.2663 -0.3243 3187188 PK04_093107 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F08 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5138 -0.797 3068278 PK04_093108 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F10 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F12 compound treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.0933 0.1519 3068280 PK04_093110 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F14 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.5942 0.7327 3187191 PK04_093112 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F15 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.139 -0.2806 3068282 PK04_093113 COC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F16 compound treatment 0.143 0.117 0.25 0.125 0.114 0.37 0.375 0.367168641750228 1.12904818617522 1.0121 0.8329 3187192 PK04_093114 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F17 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5101 -0.6411 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F18 mock treatment -0.043 -0.0689 -0.15 -0.375 -0.386 -1.25 -0.111 -0.118831358249772 -0.365407919513759 -1.0207 -0.7765 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F19 compound treatment -0.049 -0.0749 -0.16 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0698 0.1953 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F20 compound treatment -0.071 -0.0969 -0.21 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.08 0.1874 3068312 PK04_093116 NC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F21 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.5 0.492168641750228 1.51342475656848 1.1121 0.7134 3068314 PK04_093117 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F22 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5235 0.7475 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 F24 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.0503 -0.0923 3068317 PK04_093120 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G03 mock treatment -0.194 -0.22 -0.47 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.0677 0.0871 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G04 mock treatment 0.049 0.0231 0.05 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2136 -0.5348 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G05 compound treatment 0.346 0.32 0.69 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.7698 0.9314 3187197 PK04_093123 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G06 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.082 -0.2039 3187198 PK04_093124 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G07 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.083 -0.0908313582497721 -0.27930756774567 -0.3697 -0.7614 3068323 PK04_093125 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G08 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.818 0.810168641750228 2.49127875164893 1.5702 0.6267 3187199 PK04_093126 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G09 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5443 0.4433 3068325 PK04_093127 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G10 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.444 0.436168641750228 1.3412240530323 1.1378 0.7304 3187200 PK04_093128 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G12 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1279 -0.133 3068327 PK04_093130 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G15 compound treatment -0.04 -0.0659 -0.14 0.2 0.189 0.62 -0.2 -0.207831358249772 -0.639084037633758 -0.0957 -0.1065 3068330 PK04_093133 COC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G16 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.032 -0.0398313582497721 -0.122481927025221 0.2937 0.4194 3068332 PK04_093134 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G17 compound treatment -0.189 -0.215 -0.46 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3128 -0.4553 3187278 PK04_093135 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G18 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.1202 0.2348 3187279 PK04_093136 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G19 mock treatment 0.5 0.474 1.02 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 0.4094 0.3278 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G20 mock treatment -0.259 -0.285 -0.61 -0.1 -0.111 -0.36 -0.2 -0.207831358249772 -0.639084037633758 -0.9314 -0.9735 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G21 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.2071 0.3708 3187280 PK04_093137 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G22 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5224 0.5804 3068361 PK04_093138 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 G24 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4782 0.5849 3187282 PK04_093140 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H03 mock treatment -0.125 -0.151 -0.33 -0.273 -0.284 -0.92 -0.111 -0.118831358249772 -0.365407919513759 -0.9313 -0.892 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H04 mock treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3396 -0.8479 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H05 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 -0.0298 -0.0359 3068368 PK04_093143 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H06 compound treatment 0.24 0.214 0.46 0.1 0.0893 0.29 0.5 0.492168641750228 1.51342475656848 1.3079 0.813 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H07 compound treatment 0.0 -0.0259 -0.06 0.4 0.389 1.27 0.308 0.300168641750228 0.923022344444439 1.2314 0.7856 3187285 PK04_093145 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H08 compound treatment 0.28 0.254 0.55 0.182 0.171 0.56 0.4 0.392168641750228 1.20592350025388 1.334 0.9285 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H09 compound treatment 0.074 0.0481 0.1 0.3 0.289 0.94 0.267 0.259168641750228 0.796946829355451 1.063 0.8592 3187286 PK04_093147 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H10 compound treatment 0.806 0.78 1.68 0.091 0.0803 0.26 0.1 0.0921686417502279 0.283419731310059 1.2853 0.745 3187287 PK04_093148 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H12 compound treatment 0.44 0.414 0.89 0.364 0.353 1.15 1.2 1.19216864175023 3.34592830006469 3.1103 0.8525 3187288 PK04_093150 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H15 compound treatment 0.16 0.134 0.29 0.5 0.489 1.59 0.333 0.325168641750228 0.99989765852309 1.6626 0.8746 3187290 PK04_093153 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H16 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 1.0922 0.781 3187291 PK04_093154 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H17 compound treatment 0.37 0.344 0.74 0.273 0.262 0.85 -0.083 -0.0908313582497721 -0.27930756774567 0.7594 0.6522 3068378 PK04_093155 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H18 compound treatment 0.259 0.233 0.5 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 1.1107 0.8898 3187292 PK04_093156 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H19 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4889 -0.7788 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H20 mock treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.7289 -0.7772 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H21 compound treatment 0.069 0.0431 0.09 0.3 0.289 0.94 0.5 0.492168641750228 1.51342475656848 1.4704 0.8241 3187293 PK04_093157 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H22 compound treatment 0.345 0.319 0.69 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.6602 0.5864 3068380 PK04_093158 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 H24 compound treatment -0.111 -0.137 -0.3 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.0926 0.0986 3187294 PK04_093160 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I02 compound treatment 0.261 0.235 0.51 -0.333 -0.344 -1.12 0.25 0.242168641750228 0.744671615781968 0.0774 0.054 3187295 PK04_093162 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I03 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 3068409 PK04_093163 COC(=O)[C@@H]1N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3187296 PK04_093164 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I05 mock treatment 0.208 0.182 0.39 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.239 -0.3442 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I06 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.5988 -0.6311 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I07 compound treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7142 0.9192 3187297 PK04_093165 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I08 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0657 -0.1243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I09 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5898 0.8015 3187298 PK04_093167 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I12 compound treatment 0.13 0.104 0.22 0.182 0.171 0.56 0.444 0.436168641750228 1.3412240530323 1.2255 0.8339 3187367 PK04_093170 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I14 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2982 0.4242 3187368 PK04_093172 CN(C)C(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I15 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1062 -0.1912 3068421 PK04_093173 COC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I16 compound treatment 0.13 0.104 0.22 0.5 0.489 1.59 0.0 -0.0078313582497721 -0.0240815250045467 1.0341 0.6436 3187369 PK04_093174 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I17 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -4.0E-4 -7.0E-4 3068423 PK04_093175 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I18 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.4 -0.407831358249772 -1.25408655026297 -0.9847 -0.7482 3187370 PK04_093176 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I19 compound treatment -0.067 -0.0929 -0.2 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.9604 -0.9109 3187371 PK04_093177 COC(=O)[C@H]1N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I20 compound treatment -0.075 -0.101 -0.22 0.125 0.114 0.37 1.667 1.65916864175023 3.87500182449616 2.3262 0.5966 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I21 mock treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3931 -0.8576 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 I24 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.071 0.0631686417502279 0.194244366978823 -0.0323 -0.1105 3068456 PK04_093180 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J02 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3187374 PK04_093182 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J03 compound treatment -0.017 -0.0429 -0.09 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.101 -0.1902 3068460 PK04_093183 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J04 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3354 -0.7756 3187375 PK04_093184 COCCCNC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J05 mock treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 -0.444 -0.451831358249772 -1.3893871030414 -0.8725 -0.5847 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J06 mock treatment -0.25 -0.276 -0.59 0.25 0.239 0.78 0.25 0.242168641750228 0.744671615781968 0.5357 0.4354 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J07 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.5625 0.9938 3187376 PK04_093185 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J08 compound treatment 0.1 0.0741 0.16 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.105 0.2218 3068463 PK04_093186 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J09 compound treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.2789 -0.452 3187377 PK04_093187 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J10 compound treatment 0.25 0.224 0.48 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.9859 0.9206 3068465 PK04_093188 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J12 compound treatment 0.069 0.0431 0.09 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1972 0.6568 3068467 PK04_093190 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J14 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0401 0.0491 3187380 PK04_093192 COCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J15 compound treatment 0.913 0.887 1.91 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 1.2898 0.6247 3068470 PK04_093193 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J16 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J17 compound treatment 2.045 2.02 2.91 -0.071 -0.0817 -0.27 0.0 -0.0078313582497721 -0.0240815250045467 1.5153 0.5178 3187382 PK04_093195 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J18 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 3068473 PK04_093196 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J19 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.02 0.0249 3187383 PK04_093197 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CCS(=O)(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J20 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1907 -0.694 3068475 PK04_093198 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J21 mock treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.3701 -0.6524 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J22 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.059 0.1839 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 J24 compound treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1876 -0.4047 3068477 PK04_093200 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K03 compound treatment 0.174 0.148 0.32 0.364 0.353 1.15 0.0 -0.0078313582497721 -0.0240815250045467 0.8336 0.699 3187447 PK04_093203 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K04 compound treatment 0.032 0.00606 0.01 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.18 0.2399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K05 compound treatment 0.045 0.0191 0.04 -0.1 -0.111 -0.36 0.5 0.492168641750228 1.51342475656848 0.6898 0.4432 3187448 PK04_093205 COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K06 compound treatment 0.045 0.0191 0.04 -0.333 -0.344 -1.12 -0.091 -0.0988313582497721 -0.303907668250838 -0.7968 -0.6877 3187449 PK04_093206 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K07 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3433 -0.8496 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K08 mock treatment -0.08 -0.106 -0.23 0.1 0.0893 0.29 -0.3 -0.307831358249772 -0.946585293948364 -0.5107 -0.5026 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K09 compound treatment -0.048 -0.0739 -0.16 -0.111 -0.122 -0.4 0.556 0.548168641750228 1.68562546010466 0.6528 0.3754 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.417 0.409168641750228 1.25819871382736 0.6741 0.535 3187450 PK04_093208 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K12 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1489 0.571 3187451 PK04_093210 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K15 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3417 -0.7836 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K16 mock treatment 0.087 0.0611 0.13 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5113 0.6476 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K17 compound treatment -0.064 -0.0899 -0.19 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0512 0.137 3187453 PK04_093213 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K18 compound treatment -0.077 -0.103 -0.22 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.5164 0.5995 3187454 PK04_093214 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K19 compound treatment -0.114 -0.14 -0.3 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.7407 -0.7451 3068511 PK04_093215 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K20 compound treatment 0.161 0.135 0.29 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.2546 0.3212 3187455 PK04_093216 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K21 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.5 0.492168641750228 1.51342475656848 1.1594 0.7417 3068513 PK04_093217 COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K22 compound treatment 0.091 0.0651 0.14 0.5 0.489 1.59 0.1 0.0921686417502279 0.283419731310059 1.1631 0.7171 3187456 PK04_093218 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 K24 mock treatment 0.043 0.0171 0.04 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.679 -0.7352 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L03 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.5588 0.5324 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L04 compound treatment 0.344 0.318 0.69 0.1 0.0893 0.29 0.3 0.292168641750228 0.898422243939271 1.0823 0.9275 3187459 PK04_093222 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L05 compound treatment 0.704 0.678 1.46 0.4 0.389 1.27 0.167 0.159168641750228 0.489445573040845 1.8573 0.9312 3068518 PK04_093223 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L06 compound treatment 0.385 0.359 0.77 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.7099 0.6014 3187460 PK04_093224 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L07 mock treatment 0.08 0.0541 0.12 0.3 0.289 0.94 -0.083 -0.0908313582497721 -0.27930756774567 0.4491 0.4545 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L08 mock treatment -0.185 -0.211 -0.45 0.455 0.444 1.44 0.083 0.0751686417502279 0.231144517736576 0.7049 0.4601 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L09 compound treatment -0.036 -0.0619 -0.13 0.4 0.389 1.27 0.5 0.492168641750228 1.51342475656848 1.5274 0.7724 3068520 PK04_093225 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3CN(CC=C)C1=O)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L10 compound treatment 0.621 0.595 1.28 0.455 0.444 1.44 -0.071 -0.0788313582497721 -0.242407416987917 1.4347 0.7368 3187461 PK04_093226 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L12 compound treatment 0.385 0.359 0.77 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.6213 0.7394 3187463 PK04_093228 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L15 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3839 0.581 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L16 mock treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5033 -0.9436 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L17 compound treatment 0.034 0.00806 0.02 0.3 0.289 0.94 0.364 0.356168641750228 1.09522304798062 1.1854 0.821 3068545 PK04_093231 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L18 compound treatment -0.026 -0.0519 -0.11 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.121 0.154 3187465 PK04_093232 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L19 compound treatment 0.19 0.164 0.35 -0.077 -0.0877 -0.29 0.091 0.0831686417502279 0.255744618241744 0.1873 0.3593 3187466 PK04_093233 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L20 compound treatment 0.095 0.0691 0.15 0.091 0.0803 0.26 0.182 0.174168641750228 0.535570761488036 0.5459 0.8889 3068547 PK04_093234 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L21 compound treatment 0.304 0.278 0.6 0.444 0.433 1.41 0.364 0.356168641750228 1.09522304798062 1.7918 0.9518 3187467 PK04_093235 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L22 compound treatment -0.083 -0.109 -0.23 0.083 0.0723 0.24 -0.083 -0.0908313582497721 -0.27930756774567 -0.1611 -0.3711 3068549 PK04_093236 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 L24 mock treatment -0.174 -0.2 -0.43 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.2257 -0.3427 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M02 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 3187529 PK04_093238 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M03 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4189 -0.8539 3068551 PK04_093239 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M04 compound treatment 0.174 0.148 0.32 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.8167 0.9086 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M05 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1907 -0.694 3068553 PK04_093241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M06 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8889 0.8283 3187531 PK04_093242 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M07 compound treatment -0.081 -0.107 -0.23 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.3649 -0.4701 3187532 PK04_093243 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M08 compound treatment 0.059 0.0331 0.07 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.038 0.0808 3068555 PK04_093244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M09 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1755 -0.5701 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M12 compound treatment 0.067 0.0411 0.09 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2175 -0.4827 3187534 PK04_093246 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M14 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M15 compound treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 -0.125 -0.132831358249772 -0.408458095397804 0.0778 0.0855 3068558 PK04_093247 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M16 compound treatment 0.364 0.338 0.73 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5952 0.7451 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0313 0.0797 3068560 PK04_093249 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M18 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.1673 0.1493 3187536 PK04_093250 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M19 compound treatment 0.348 0.322 0.69 0.75 0.739 2.4 -0.222 -0.229831358249772 -0.706734314022971 1.3805 0.531 3187537 PK04_093251 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M20 compound treatment -0.107 -0.133 -0.29 0.25 0.239 0.78 -0.222 -0.229831358249772 -0.706734314022971 -0.1243 -0.1141 3068562 PK04_093252 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)N3CCOCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M21 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.2423 0.325 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 M24 compound treatment 0.12 0.0941 0.2 -0.077 -0.0877 -0.29 0.25 0.242168641750228 0.744671615781968 0.3824 0.4648 3187539 PK04_093256 NC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N02 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.143 0.135168641750228 0.415645271525339 -0.0705 -0.1192 3187541 PK04_093258 CN(C)C(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N03 compound treatment -0.037 -0.0629 -0.14 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 0.6666 0.6349 3068594 PK04_093259 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(CC=C)C3=O)[C@@H](O2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N04 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0999 0.1261 3187542 PK04_093260 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N05 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.9108 0.9508 3068597 PK04_093261 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4664 0.5177 3187543 PK04_093262 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N07 compound treatment 3.458 3.43 3.45 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 2.1349 0.6169 3187544 PK04_093263 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N08 compound treatment 0.048 0.0221 0.05 -0.333 -0.344 -1.12 0.636 0.628168641750228 1.93162646515635 0.4976 0.2229 3068600 PK04_093264 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N09 mock treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.413 -0.8556 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N10 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1355 -0.378 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N12 compound treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.0933 0.1519 3187546 PK04_093266 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N14 mock treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1603 0.4728 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N15 compound treatment 0.042 0.0161 0.03 0.444 0.433 1.41 0.111 0.103168641750228 0.317244869504666 1.0165 0.7037 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N16 compound treatment -0.056 -0.0819 -0.18 0.667 0.656 2.13 0.111 0.103168641750228 0.317244869504666 1.3131 0.6067 3187547 PK04_093268 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4521 -0.8708 3068605 PK04_093269 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N18 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 0.067 0.0591686417502279 0.181944316726239 -0.2022 -0.2497 3187548 PK04_093270 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N19 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0425 0.1066 3068607 PK04_093271 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N20 compound treatment -0.05 -0.0759 -0.16 0.25 0.239 0.78 0.444 0.436168641750228 1.3412240530323 1.129 0.7241 3186297 PK04_093272 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N21 compound treatment -0.261 -0.287 -0.62 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.3019 0.2811 3186298 PK04_093273 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N22 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.5476 -0.6953 3068610 PK04_093274 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 N24 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5358 0.7377 3186299 PK04_093276 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O03 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2818 0.4186 3068640 PK04_093279 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O04 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.5588 0.5324 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O05 compound treatment 1.308 1.28 2.41 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 1.7627 0.7188 3068642 PK04_093281 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O06 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6001 0.7126 3186302 PK04_093282 COCCCNC(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O07 compound treatment -0.303 -0.329 -0.71 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.2087 -0.2606 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O08 compound treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1496 -0.7307 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O09 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3186304 PK04_093285 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O10 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.6962 0.5768 3186305 PK04_093286 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O12 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0882 -0.2227 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O15 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.001 -0.0023 3068650 PK04_093289 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O16 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0275 -0.0525 3186307 PK04_093290 CN(C)C(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O17 compound treatment 0.342 0.316 0.68 0.556 0.545 1.77 0.889 0.881168641750228 2.7096046436323 2.9814 0.901 3186308 PK04_093291 COC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3068652 PK04_093292 COCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O19 compound treatment 0.047 0.0211 0.05 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.2056 -0.2768 3186309 PK04_093293 COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O20 compound treatment 0.097 0.0711 0.15 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.5923 -0.6418 3068654 PK04_093294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O21 compound treatment 0.19 0.164 0.35 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3318 0.7579 3186310 PK04_093295 COC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O22 compound treatment 0.13 0.104 0.22 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7093 0.8987 3186311 PK04_093296 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 O24 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2937 0.5995 3186312 PK04_093298 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P03 compound treatment -0.12 -0.146 -0.31 0.4 0.389 1.27 0.1 0.0921686417502279 0.283419731310059 0.7127 0.534 3067960 PK04_093301 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P04 compound treatment -0.04 -0.0659 -0.14 -0.5 -0.511 -1.66 0.0 -0.0078313582497721 -0.0240815250045467 -1.0545 -0.6328 3186315 PK04_093302 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P05 compound treatment 0.318 0.292 0.63 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3296 0.5223 3186316 PK04_093303 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P06 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2415 0.3974 3067963 PK04_093304 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P07 compound treatment -0.25 -0.276 -0.59 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5857 -0.8194 3186317 PK04_093305 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P08 compound treatment 0.083 0.0571 0.12 -0.182 -0.193 -0.63 0.1 0.0921686417502279 0.283419731310059 -0.127 -0.1818 3186362 PK04_093306 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P09 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.3385 0.6664 3067965 PK04_093307 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P10 compound treatment 0.261 0.235 0.51 -0.1 -0.111 -0.36 0.3 0.292168641750228 0.898422243939271 0.6035 0.5525 3186363 PK04_093308 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P12 mock treatment 0.583 0.557 1.2 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.6902 0.536 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P15 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0072 -0.016 3186365 PK04_093311 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3186366 PK04_093312 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P17 compound treatment 0.13 0.104 0.22 -0.2 -0.211 -0.68 0.4 0.392168641750228 1.20592350025388 0.4303 0.3063 3067970 PK04_093313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(CC=C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P18 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 3186367 PK04_093314 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P19 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.3 0.292168641750228 0.898422243939271 0.8619 0.8689 3067972 PK04_093315 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P20 compound treatment -0.125 -0.151 -0.33 -0.3 -0.311 -1.01 0.2 0.192168641750228 0.590920987624665 -0.4298 -0.3539 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P21 compound treatment -0.16 -0.186 -0.4 -0.077 -0.0877 -0.29 0.273 0.265168641750228 0.815396904734327 0.0748 0.0785 3067974 PK04_093317 CC(=O)N1Cc2ccccc2C[C@@]3(N=C(O[C@H]3c4ccccc4)c5ccc(OCCCO)cc5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P22 compound treatment 0.2 0.174 0.38 -0.273 -0.284 -0.92 0.273 0.265168641750228 0.815396904734327 0.155 0.1204 3186369 PK04_093318 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2093 P24 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.2163 -0.411 3186370 PK04_093320 CC(C)(C)OC(=O)CC[C@]1(N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A02 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4538 0.6498 3067979 PK04_094002 COCCCNC(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A03 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2346 -0.5701 3068002 PK04_094003 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A04 compound treatment 0.174 0.148 0.32 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.1639 0.2631 3186372 PK04_094004 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A05 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3068007 PK04_094005 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A06 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3998 -0.7729 3186373 PK04_094006 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A07 compound treatment -0.2 -0.226 -0.49 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.4957 0.4636 3186374 PK04_094007 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A08 compound treatment -0.061 -0.0869 -0.19 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.1992 -0.3578 3068010 PK04_094008 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A09 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5795 0.8287 3186375 PK04_094009 CN(C)C(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A12 compound treatment 0.333 0.307 0.66 -0.1 -0.111 -0.36 0.909 0.901168641750228 2.77110489489522 1.7744 0.6179 3186377 PK04_094012 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A14 mock treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.048 -0.0924 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A15 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 -0.25 -0.257831358249772 -0.792834665791061 -0.3837 -0.4222 3068016 PK04_094013 CN(C)C(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A16 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0561 0.1311 3186378 PK04_094014 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3068018 PK04_094015 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A18 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4251 -0.8541 3186379 PK04_094016 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A19 compound treatment 0.24 0.214 0.46 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.8793 0.9275 3186380 PK04_094017 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A20 compound treatment -0.033 -0.0589 -0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1273 0.3235 3068020 PK04_094018 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A21 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0252 -0.0496 3186381 PK04_094019 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 A24 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.5818 0.7881 3186438 PK04_094022 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B02 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3746 -0.4877 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B03 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 3068022 PK04_094025 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B04 compound treatment 0.13 0.104 0.22 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.4769 -0.5902 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B05 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1128 -0.2476 3186440 PK04_094027 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B06 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0063 0.0125 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B07 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.307 0.3903 3068023 PK04_094029 CN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B08 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B09 compound treatment -0.13 -0.156 -0.34 -0.286 -0.297 -0.96 6.909 6.90116864175023 5.73935449836423 2.5627 0.4396 3186441 PK04_094031 CN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B10 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.6818 0.969 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B12 compound treatment 0.304 0.278 0.6 -0.5 -0.511 -1.66 0.091 0.0831686417502279 0.255744618241744 -0.4648 -0.2606 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B14 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B15 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3131 -0.7954 3068024 PK04_094035 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B16 compound treatment 0.045 0.0191 0.04 -0.3 -0.311 -1.01 0.111 0.103168641750228 0.317244869504666 -0.3763 -0.3551 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B17 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.0391 -0.0368 3186443 PK04_094037 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B18 compound treatment 0.24 0.214 0.46 -0.25 -0.261 -0.85 0.2 0.192168641750228 0.590920987624665 0.1183 0.1046 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B19 compound treatment -0.04 -0.0659 -0.14 -0.182 -0.193 -0.63 0.091 0.0831686417502279 0.255744618241744 -0.2961 -0.4282 3068025 PK04_094039 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B20 compound treatment -0.184 -0.21 -0.45 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2953 -0.6495 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B21 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3839 0.5329 3186444 PK04_094041 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B22 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.914 0.717 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 B24 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 0.3 0.292168641750228 0.898422243939271 0.219 0.1827 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C03 compound treatment -0.154 -0.18 -0.39 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.3558 0.4185 3068052 PK04_094047 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3068053 PK04_094048 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)N3CCOCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C05 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 0.9304 0.6735 3068054 PK04_094049 COCCCNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C06 compound treatment 0.037 0.0111 0.02 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0089 -0.0181 3186446 PK04_094050 CC(C)(C)OC(=O)CC[C@@]1(N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3411 0.5753 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C08 compound treatment -0.095 -0.121 -0.26 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.0707 0.0889 3186447 PK04_094052 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C09 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 0.0035 0.0037 3068056 PK04_094053 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3186448 PK04_094054 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C12 mock treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.4741 -0.6067 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C15 mock treatment 0.028 0.00206 0.0 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2533 -0.6179 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C16 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C17 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 3186450 PK04_094057 NC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C18 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4752 0.4702 3186451 PK04_094058 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C20 compound treatment 0.179 0.153 0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1566 0.4707 3186452 PK04_094060 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C21 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5604 -0.9819 3068059 PK04_094061 NC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C22 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2114 0.4262 3186453 PK04_094062 NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 C24 compound treatment 0.04 0.0141 0.03 -0.625 -0.636 -2.07 0.778 0.770168641750228 2.36827824912309 0.1917 0.061 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D03 compound treatment 0.192 0.166 0.36 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.5482 0.7694 3186456 PK04_094067 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D04 compound treatment 0.125 0.0991 0.21 0.2 0.189 0.62 0.222 0.214168641750228 0.658571264013878 0.8589 0.9271 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D05 compound treatment -0.071 -0.0969 -0.21 0.111 0.1 0.33 0.375 0.367168641750228 1.12904818617522 0.7195 0.6028 3068061 PK04_094069 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D06 compound treatment 0.1 0.0741 0.16 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6217 0.8963 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D07 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3186457 PK04_094071 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D08 compound treatment 0.16 0.134 0.29 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 0.8053 0.8825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D09 compound treatment 0.167 0.141 0.3 0.091 0.0803 0.26 0.9 0.892168641750228 2.7434297818269 1.9103 0.689 3068062 PK04_094073 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D10 compound treatment 0.385 0.359 0.77 0.2 0.189 0.62 0.357 0.349168641750228 1.0736979600386 1.4222 0.9743 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D12 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D15 mock treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.0902 0.1354 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D16 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D17 compound treatment -0.074 -0.0999 -0.22 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.3291 -0.8326 3186505 PK04_094077 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D18 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D19 compound treatment -0.304 -0.33 -0.71 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.2671 -0.3484 3068063 PK04_094079 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D20 compound treatment 0.13 0.104 0.22 0.3 0.289 0.94 0.083 0.0751686417502279 0.231144517736576 0.806 0.8107 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D21 compound treatment 0.115 0.0891 0.19 -0.455 -0.466 -1.51 0.667 0.659168641750228 2.02695185461387 0.407 0.1604 3186506 PK04_094081 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D22 compound treatment 0.208 0.182 0.39 0.2 0.189 0.62 0.077 0.0691686417502279 0.2126944423577 0.7048 0.9269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 D24 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.455 0.447168641750228 1.37504919122691 0.5629 0.3897 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E02 mock treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E03 compound treatment 0.16 0.134 0.29 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.1555 0.1514 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E04 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 3186508 PK04_094086 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E05 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3068065 PK04_094087 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E06 compound treatment 0.138 0.112 0.24 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.3383 -0.4078 3186509 PK04_094088 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E07 compound treatment 0.151 0.125 0.27 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3188 0.763 3068066 PK04_094089 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3459 0.7349 3186510 PK04_094090 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3N=[N+]=[N-])C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E09 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.181 -0.2697 3068067 PK04_094092 OCCCOc1ccc(cc1)C2=N[C@](CC=C)(CO2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E14 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.364 0.7441 3068068 PK04_094094 NC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3186513 PK04_094095 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E17 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E18 mock treatment 0.043 0.0171 0.04 -0.444 -0.455 -1.48 0.125 0.117168641750228 0.36029504538871 -0.6242 -0.4101 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E19 compound treatment -0.026 -0.0519 -0.11 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3707 0.4713 3186514 PK04_094097 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E20 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.6376 0.5376 3186515 PK04_094098 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E21 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1673 0.58 3068070 PK04_094099 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 E24 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5972 -0.8322 3186517 PK04_094102 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F02 mock treatment 0.018 -0.00794 -0.02 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.5004 -0.832 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F03 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 3068072 PK04_094103 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F04 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2372 0.3239 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F05 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4194 -0.7771 3186518 PK04_094105 CN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F06 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.55 0.5712 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F07 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.444 0.436168641750228 1.3412240530323 0.5866 0.4223 3186519 PK04_094107 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F08 compound treatment -0.161 -0.187 -0.4 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.1455 0.2358 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F09 mock treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3302 0.7594 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F10 mock treatment 0.227 0.201 0.43 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0183 -0.0296 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F12 compound treatment 0.333 0.307 0.66 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 1.0892 0.9368 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F14 compound treatment -0.095 -0.121 -0.26 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2594 0.3284 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F15 compound treatment -0.227 -0.253 -0.55 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 -0.1291 -0.1359 3186521 PK04_094113 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F16 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.6942 0.843 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F17 mock treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.041 0.0509 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F18 mock treatment -0.136 -0.162 -0.35 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4701 -0.835 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F19 compound treatment 0.022 -0.00394 -0.01 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.7329 0.8087 3068074 PK04_094115 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5CN(Cc6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F20 compound treatment 0.097 0.0711 0.15 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0432 0.0816 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 0.8523 0.6815 3186522 PK04_094117 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F22 compound treatment -0.083 -0.109 -0.23 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.3413 0.5227 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 F24 compound treatment -0.087 -0.113 -0.24 -0.5 -0.511 -1.66 0.6 0.592168641750228 1.82092601288309 -0.0478 -0.0193 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G03 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 -0.0569 -0.1177 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G04 mock treatment -0.115 -0.141 -0.3 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0103 0.0123 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G05 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 -0.059 -0.0668313582497721 -0.205507266230164 -0.3627 -0.8235 3186575 PK04_094123 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G06 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6185 0.8167 3186576 PK04_094124 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G07 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1279 -0.133 3068110 PK04_094125 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G08 compound treatment 0.097 0.0711 0.15 0.091 0.0803 0.26 -0.091 -0.0988313582497721 -0.303907668250838 0.0638 0.1486 3186577 PK04_094126 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G09 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.701 0.7198 3068111 PK04_094127 COCCCNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G10 compound treatment 0.0 -0.0259 -0.06 -0.375 -0.386 -1.25 0.1 0.0921686417502279 0.283419731310059 -0.5926 -0.4605 3186578 PK04_094128 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G12 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.2624 -0.4632 3068112 PK04_094130 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G15 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0683 -0.1333 3068113 PK04_094133 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G16 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3192 0.7651 3186582 PK04_094134 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G17 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0999 0.1261 3186583 PK04_094135 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G18 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 3068114 PK04_094136 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G19 mock treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -0.9204 -0.8713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G20 mock treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 -0.154 -0.161831358249772 -0.49763345972904 -0.4205 -0.7846 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G21 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.4575 0.2864 3186584 PK04_094137 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3068115 PK04_094138 COCCCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(O[C@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 G24 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 0.6033 0.45 3186586 PK04_094140 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H03 mock treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.324 0.7546 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H04 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H05 compound treatment 0.042 0.0161 0.03 0.333 0.322 1.05 -0.111 -0.118831358249772 -0.365407919513759 0.414 0.3729 3068117 PK04_094143 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H06 compound treatment 0.043 0.0171 0.04 0.444 0.433 1.41 0.222 0.214168641750228 0.658571264013878 1.2148 0.781 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H07 compound treatment 0.174 0.148 0.32 0.5 0.489 1.59 1.0 0.992168641750228 3.05093103814151 2.8642 0.8289 3186589 PK04_094145 CN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H08 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3114 0.7707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H09 compound treatment 0.065 0.0391 0.08 0.3 0.289 0.94 2.091 2.08316864175023 4.22794494576053 3.0327 0.7 3186590 PK04_094147 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H10 compound treatment 0.111 0.0851 0.18 0.2 0.189 0.62 0.636 0.628168641750228 1.93162646515635 1.5765 0.7744 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H12 compound treatment 0.111 0.0851 0.18 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 0.1399 0.1241 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H15 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 -0.125 -0.132831358249772 -0.408458095397804 0.5452 0.3715 3186594 PK04_094153 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H16 compound treatment -0.133 -0.159 -0.34 -0.273 -0.284 -0.92 -0.1 -0.107831358249772 -0.331582781319152 -0.9217 -0.8878 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H17 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3052 -0.647 3068121 PK04_094155 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H18 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0474 0.1087 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H19 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.1402 0.1863 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H20 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3922 0.6486 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H21 compound treatment -0.111 -0.137 -0.3 0.1 0.0893 0.29 3.5 3.49216864175023 4.9612490406075 2.8616 0.5748 3068122 PK04_094157 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H22 compound treatment 0.5 0.474 1.02 0.222 0.211 0.69 0.727 0.719168641750228 2.21145260840264 2.2635 0.8942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 H24 compound treatment 0.28 0.254 0.55 -0.1 -0.111 -0.36 0.364 0.356168641750228 1.09522304798062 0.7408 0.5804 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I02 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.3969 -0.6838 3068124 PK04_094162 COCCCNC(=O)[C@@]1(CC=C)N=C(O[C@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I03 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.385 0.7848 3186652 PK04_094163 NC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I04 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.25 -0.257831358249772 -0.792834665791061 -0.2754 -0.3139 3068125 PK04_094164 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I05 mock treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I06 mock treatment -0.208 -0.234 -0.5 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.5597 -0.8349 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I07 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2802 0.741 3186653 PK04_094165 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I08 compound treatment -0.194 -0.22 -0.47 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.9365 -0.9769 3068126 PK04_094166 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I09 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.556 0.548168641750228 1.68562546010466 0.9769 0.5792 3186654 PK04_094167 COCCCNC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I12 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2034 0.3652 3186656 PK04_094170 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I14 compound treatment 0.167 0.141 0.3 0.273 0.262 0.85 0.3 0.292168641750228 0.898422243939271 1.1867 0.9303 3186657 PK04_094172 CN(C)C(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I15 compound treatment 0.286 0.26 0.56 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 0.095 0.0942 3068574 PK04_094173 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I16 compound treatment 0.375 0.349 0.75 -0.25 -0.261 -0.85 0.25 0.242168641750228 0.744671615781968 0.3751 0.2766 3186658 PK04_094174 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I17 compound treatment -0.057 -0.0829 -0.18 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1259 -0.2414 3186659 PK04_094175 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I18 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068575 PK04_094176 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I19 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.6658 0.7991 3186660 PK04_094177 CN(C)C(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3068577 PK04_094178 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I21 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 I24 compound treatment 0.308 0.282 0.61 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.1088 0.1499 3186662 PK04_094180 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J02 compound treatment 0.067 0.0411 0.09 0.333 0.322 1.05 0.375 0.367168641750228 1.12904818617522 1.308 0.8477 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J03 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3068612 PK04_094183 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5CN(C(=O)c6ccccc6)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J04 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.9417 0.7754 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J05 mock treatment 0.043 0.0171 0.04 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.2595 0.3016 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J06 mock treatment -0.19 -0.216 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3027 -0.6476 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J07 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1118 0.4368 3186665 PK04_094185 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3CN(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J08 compound treatment 0.114 0.0881 0.19 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1019 -0.2655 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J09 compound treatment 0.095 0.0691 0.15 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.7183 0.8418 3186666 PK04_094187 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J10 compound treatment 0.087 0.0611 0.13 0.444 0.433 1.41 0.364 0.356168641750228 1.09522304798062 1.5217 0.8504 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J12 compound treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.2789 -0.452 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J14 compound treatment 0.08 0.0541 0.12 0.444 0.433 1.41 -0.125 -0.132831358249772 -0.408458095397804 0.6448 0.4382 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J15 compound treatment 0.087 0.0611 0.13 0.889 0.878 2.86 0.0 -0.0078313582497721 -0.0240815250045467 1.7107 0.5984 3068617 PK04_094193 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4CN(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J16 compound treatment 0.24 0.214 0.46 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.8711 0.9651 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J17 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.2215 0.2625 3186732 PK04_094195 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J18 compound treatment -0.16 -0.186 -0.4 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1513 0.1901 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J19 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.9529 0.7692 3186733 PK04_094197 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J20 compound treatment -0.065 -0.0909 -0.2 0.556 0.545 1.77 0.222 0.214168641750228 0.658571264013878 1.2906 0.6788 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J21 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.008 0.0216 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J22 mock treatment 0.167 0.141 0.3 -0.25 -0.261 -0.85 0.2 0.192168641750228 0.590920987624665 0.0275 0.0255 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 J24 compound treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 0.3 0.292168641750228 0.898422243939271 -0.0038 -0.0032 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K03 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3186737 PK04_094203 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K04 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1808 -0.3236 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K05 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3387 0.7683 3186738 PK04_094205 OCCCOc1ccc(cc1)C2=N[C@@](CCS(=O)(=O)c3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K06 compound treatment -0.031 -0.0569 -0.12 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.667 0.7293 3068661 PK04_094206 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)(CO2)C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K07 mock treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6139 -0.9966 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K08 mock treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1621 -0.7174 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K09 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.3 0.292168641750228 0.898422243939271 0.9356 0.7864 3186739 PK04_094207 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K10 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5796 0.637 3186740 PK04_094208 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K12 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2945 0.4181 3186741 PK04_094210 COCCCNC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K15 mock treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4467 -0.7845 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K16 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1128 -0.2476 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K17 compound treatment 0.068 0.0421 0.09 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2155 0.6495 3186743 PK04_094213 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K18 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1868 0.5807 3068667 PK04_094214 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K19 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1031 0.1689 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K20 compound treatment 0.147 0.121 0.26 0.0 -0.0107 -0.03 -0.154 -0.161831358249772 -0.49763345972904 -0.1567 -0.2783 3186745 PK04_094216 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K21 compound treatment -0.13 -0.156 -0.34 -0.091 -0.102 -0.33 0.1 0.0921686417502279 0.283419731310059 -0.2213 -0.4023 3068668 PK04_094217 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K22 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.6836 0.884 3186746 PK04_094218 CN(C)C(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 K24 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L03 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4416 -0.6423 3068670 PK04_094221 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L04 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L05 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4885 0.9807 3186813 PK04_094223 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L06 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L08 mock treatment -0.077 -0.103 -0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0463 0.1171 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L09 compound treatment 0.16 0.134 0.29 0.222 0.211 0.69 0.667 0.659168641750228 2.02695185461387 1.7338 0.8028 3067926 PK04_094225 COC(=O)[C@]1(CO)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L10 compound treatment -0.037 -0.0629 -0.14 0.059 0.0483 0.16 0.636 0.628168641750228 1.93162646515635 1.1276 0.5804 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L12 compound treatment 0.231 0.205 0.44 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.0336 0.0589 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L15 mock treatment -0.077 -0.103 -0.22 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1508 -0.2804 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L16 mock treatment -0.1 -0.126 -0.27 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1599 -0.2969 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L17 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0507 0.0923 3067928 PK04_094231 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L18 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5583 0.7427 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L19 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2669 0.7485 3067929 PK04_094233 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L20 compound treatment 0.077 0.0511 0.11 0.091 0.0803 0.26 0.182 0.174168641750228 0.535570761488036 0.5235 0.864 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L21 compound treatment 0.333 0.307 0.66 0.4 0.389 1.27 0.455 0.447168641750228 1.37504919122691 1.9068 0.9617 3067930 PK04_094235 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L22 compound treatment 0.111 0.0851 0.18 -0.1 -0.111 -0.36 0.01 0.0021686417502279 0.00666860062691385 -0.098 -0.2427 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 L24 mock treatment 0.897 0.871 1.88 -0.1 -0.111 -0.36 -0.154 -0.161831358249772 -0.49763345972904 0.5892 0.2982 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M02 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3488 -0.6377 3186821 PK04_094238 COCCCNC(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M03 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5239 -0.9388 3067933 PK04_094239 NC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M04 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3474 0.7697 3186822 PK04_094240 CC(C)(C)OC(=O)CC[C@@]1(COC(=N1)c2ccc(OCCCO)cc2)C(=O)NCCN3CCOCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M05 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4385 0.7896 3067934 PK04_094241 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)(CO2)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M06 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5898 0.8015 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M07 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4312 0.6428 3186824 PK04_094243 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M08 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.045 0.1186 3186825 PK04_094244 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M09 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2196 0.6984 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M12 compound treatment -0.348 -0.374 -0.81 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.8225 -0.8259 3186826 PK04_094246 NC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M14 mock treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.8082 -0.9068 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M15 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 -0.333 -0.340831358249772 -1.04806070853218 -0.1347 -0.1031 3067982 PK04_094247 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M16 compound treatment 0.081 0.0551 0.12 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2542 0.323 3186827 PK04_094248 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M17 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.5724 0.7359 3067983 PK04_094249 CN(C)C(=O)[C@]1(Cc2ccccc2)N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M18 compound treatment 0.182 0.156 0.34 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 1.2207 0.9313 3186828 PK04_094250 NC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@@H]1c3ccccc3CN=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M19 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1529 0.2652 3186829 PK04_094251 CN(C)C(=O)[C@]1(CC=C)N=C(O[C@@H]1c2ccccc2CN=[N+]=[N-])c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M20 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 3067984 PK04_094252 NC(=O)[C@@]1(Cc2ccccc2)N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M21 compound treatment -0.061 -0.0869 -0.19 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4213 0.6014 3186907 PK04_094253 OCCCOc1ccc(cc1)C2=N[C@](CCS(=O)(=O)c3ccccc3)([C@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 M24 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.364 0.356168641750228 1.09522304798062 0.9967 0.7702 3186909 PK04_094256 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4N=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N02 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0061 -0.0124 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N03 compound treatment 0.136 0.11 0.24 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.7942 0.8927 3067987 PK04_094259 CN(C)C(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N04 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N05 compound treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.3847 -0.6523 3414052 PK04_094261 COC(=O)[C@@H]1N=C(O[C@@H]1C)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N06 compound treatment -0.04 -0.0659 -0.14 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.5503 0.6457 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 3186913 PK04_094263 OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N08 compound treatment 0.103 0.0771 0.17 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.5466 0.6563 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N09 mock treatment 0.045 0.0191 0.04 0.25 0.239 0.78 -0.333 -0.340831358249772 -1.04806070853218 -0.1322 -0.1012 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N10 mock treatment 0.217 0.191 0.41 -0.25 -0.261 -0.85 0.556 0.548168641750228 1.68562546010466 0.7217 0.3737 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N12 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2246 0.7059 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N14 mock treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0136 -0.027 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N15 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4859 0.6419 3068028 PK04_094267 CC(=O)OC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N16 compound treatment 0.542 0.516 1.11 0.556 0.545 1.77 0.625 0.617168641750228 1.89780132696174 2.7616 0.9774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3068029 PK04_094269 CC(=O)OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N18 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 0.8831 0.6366 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N19 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.058 0.0987 3068030 PK04_094271 OC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N20 compound treatment 0.027 0.00106 0.0 -0.444 -0.455 -1.48 -0.125 -0.132831358249772 -0.408458095397804 -1.0879 -0.7094 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N21 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.5263 -0.8235 3068031 PK04_094273 CC(=O)OC[C@@H](C=C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N22 compound treatment -0.048 -0.0739 -0.16 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 -0.0644 -0.0676 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 N24 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.5077 0.9793 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O03 compound treatment -0.036 -0.0619 -0.13 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0767 0.2392 3068033 PK04_094279 NC(=O)[C@@]1(CC=C)COC(=N1)c2ccc(OCCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5362 0.7276 3186920 PK04_094280 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O05 compound treatment 0.037 0.0111 0.02 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3965 0.5764 3068035 PK04_094281 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3CN=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O06 compound treatment -0.086 -0.112 -0.24 0.4 0.389 1.27 0.625 0.617168641750228 1.89780132696174 1.6871 0.7355 3186921 PK04_094282 CN(C)C(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O07 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.3163 -0.4189 3186922 PK04_094283 CN(C)C(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(O[C@@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O08 compound treatment -0.098 -0.124 -0.27 -0.091 -0.102 -0.33 -0.167 -0.174831358249772 -0.537608623049938 -0.6555 -0.9565 3068037 PK04_094284 CN(C)C(=O)[C@@]1(Cc2ccccc2)COC(=N1)c3ccc(OCCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O09 compound treatment -0.042 -0.0679 -0.15 -0.057 -0.0677 -0.22 0.182 0.174168641750228 0.535570761488036 0.0976 0.1635 3186923 PK04_094285 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3)([C@@H](O2)c4ccccc4CN=[N+]=[N-])C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O10 compound treatment -0.1 -0.126 -0.27 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.399 -0.8307 3068038 PK04_094286 OCCCOc1ccc(cc1)C2=N[C@@](Cc3ccccc3N=[N+]=[N-])([C@@H](O2)c4ccccc4)C(=O)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O12 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O15 compound treatment 0.208 0.182 0.39 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.005 0.0093 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O16 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.0707 0.1086 3068077 PK04_094290 OCCCOc1ccc(cc1)C2=N[C@@](CC=C)([C@@H](O2)c3ccccc3CN=[N+]=[N-])C(=O)N4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O17 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.3623 -0.4625 3187014 PK04_094291 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)NCC(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O18 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.5275 0.9984 3187015 PK04_094292 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])([C@H](O2)c4ccccc4)C(=O)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O19 compound treatment 0.115 0.0891 0.19 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3398 -0.4352 3068081 PK04_094293 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O20 compound treatment -0.164 -0.19 -0.41 -0.167 -0.178 -0.58 -0.143 -0.150831358249772 -0.463808321534433 -0.8377 -0.9897 3187016 PK04_094294 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3CN=[N+]=[N-])(CO2)C(=O)N4CCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1636 0.5687 3187017 PK04_094295 COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(O[C@H]1c3ccccc3)c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O22 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3971 0.6549 3068083 PK04_094296 COCCCNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(O[C@H]1c3ccccc3N=[N+]=[N-])c4ccc(OCCCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 O24 compound treatment 0.0 -0.0259 -0.06 -0.375 -0.386 -1.25 0.5 0.492168641750228 1.51342475656848 0.1176 0.0598 3068084 PK04_094298 OCCCOc1ccc(cc1)C2=N[C@](CC=C)([C@H](O2)c3ccccc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P03 compound treatment 0.167 0.141 0.3 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0461 -0.0977 3068086 PK04_094301 COc1ccc(CN([C@H](CO)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P04 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.667 0.659168641750228 2.02695185461387 1.5346 0.7168 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P05 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.375 0.367168641750228 1.12904818617522 0.3649 0.3007 3068087 PK04_094303 COc1cc(CN([C@@H](COC(=O)C)C=C)S(=O)(=O)c2ccc(Br)cc2)ccc1OC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P06 compound treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 1.0 0.992168641750228 3.05093103814151 1.964 0.6244 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P07 compound treatment 0.08 0.0541 0.12 -0.4 -0.411 -1.34 -0.077 -0.0848313582497721 -0.260857492366793 -0.8542 -0.6256 3068088 PK04_094305 OCCCNS(=O)(=O)c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P08 compound treatment 0.308 0.282 0.61 0.7 0.689 2.24 0.4 0.392168641750228 1.20592350025388 2.3412 0.8948 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P09 compound treatment 0.12 0.0941 0.2 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.6462 0.6714 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P10 compound treatment 0.308 0.282 0.61 0.444 0.433 1.41 1.7 1.69216864175023 3.90605013484755 3.4196 0.8148 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P12 mock treatment 0.227 0.201 0.43 0.111 0.1 0.33 0.231 0.223168641750228 0.686246377082193 0.8348 0.9543 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P15 compound treatment 0.308 0.282 0.61 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3171 0.5203 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P16 compound treatment 0.219 0.193 0.42 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.5892 0.511 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P17 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2736 0.512 3068092 PK04_094313 CC(C)(C)OC(=O)N1[C@H](COC1(C)C)C=C(Br)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P19 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.3485 0.441 1003211 PK04_094315 CNS(=O)(=O)c1ccc(C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P20 compound treatment 0.625 0.599 1.29 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 1.0769 0.7955 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P21 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 3068127 PK04_094317 COc1cc(COC(=O)C)ccc1OC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P22 compound treatment 0.034 0.00806 0.02 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1855 -0.6054 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2094 P24 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.258 0.2624 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A02 compound treatment -0.116 -0.142 -0.31 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4144 0.3795 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A03 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A04 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2472 0.3402 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A05 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.3553 -0.437 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A06 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A07 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.1468 0.185 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A08 compound treatment 0.038 0.0121 0.03 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.2202 0.2885 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A09 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1908 -0.3369 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A12 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3092 0.5749 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A14 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A15 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 0.0029 0.0055 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A16 compound treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.45 0.6454 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A17 compound treatment 0.042 0.0161 0.03 -0.25 -0.261 -0.85 -0.045 -0.0528313582497721 -0.162457090346119 -0.5631 -0.652 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A18 compound treatment -0.08 -0.106 -0.23 -0.222 -0.233 -0.76 -0.333 -0.340831358249772 -1.04806070853218 -1.1737 -0.8942 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A19 compound treatment 0.238 0.212 0.46 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.2392 -0.2484 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A20 compound treatment -0.163 -0.189 -0.41 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0345 -0.0625 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A21 compound treatment -0.069 -0.0949 -0.2 0.125 0.114 0.37 0.4 0.392168641750228 1.20592350025388 0.7927 0.62 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 A24 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.471 -0.7967 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B02 compound treatment -0.136 -0.162 -0.35 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 -0.0407 -0.0467 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B03 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.6098 -0.9803 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B04 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2558 0.4705 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B05 compound treatment 0.333 0.307 0.66 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.5702 0.7557 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B06 compound treatment 0.095 0.0691 0.15 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5213 0.6577 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B07 compound treatment -0.169 -0.195 -0.42 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.3897 0.4148 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B08 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2449 0.5052 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B09 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2219 0.5929 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B12 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3094 0.6044 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B14 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.3017 -0.3512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B15 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0861 0.2385 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B16 compound treatment -0.087 -0.113 -0.24 0.25 0.239 0.78 -0.125 -0.132831358249772 -0.408458095397804 0.0728 0.0799 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B17 compound treatment 0.174 0.148 0.32 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.8415 0.9198 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B18 compound treatment -0.217 -0.243 -0.52 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.571 -0.8333 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B19 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.6333 0.6275 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B20 compound treatment 0.103 0.0771 0.17 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1727 -0.3658 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B21 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.4456 -0.7766 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B22 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.0503 -0.0923 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 B24 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4385 0.7896 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C03 compound treatment 0.174 0.148 0.32 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.7322 0.9299 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C04 compound treatment -0.216 -0.242 -0.52 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.7292 -0.8295 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C05 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C06 compound treatment -0.025 -0.0509 -0.11 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4832 -0.9157 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C07 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.318 -0.4879 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C08 compound treatment -0.092 -0.118 -0.25 -0.091 -0.102 -0.33 -0.167 -0.174831358249772 -0.537608623049938 -0.648 -0.9524 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C09 compound treatment -0.087 -0.113 -0.24 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4505 0.4187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C10 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1755 -0.5701 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C12 mock treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2449 0.5052 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C15 mock treatment -0.045 -0.0709 -0.15 0.1 0.0893 0.29 -0.073 -0.0808313582497721 -0.248557442114209 -0.0641 -0.1558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C16 mock treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1808 -0.3236 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C17 compound treatment 0.033 0.00706 0.02 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1832 0.5595 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C18 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4312 0.6428 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C19 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2472 0.3402 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C20 compound treatment -0.054 -0.0799 -0.17 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0867 -0.1813 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C21 compound treatment -0.13 -0.156 -0.34 0.2 0.189 0.62 1.2 1.19216864175023 3.34592830006469 2.093 0.6122 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C22 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.5 0.492168641750228 1.51342475656848 0.3522 0.2029 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 C24 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.5 0.492168641750228 1.51342475656848 0.457 0.2701 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D03 compound treatment -0.08 -0.106 -0.23 0.182 0.171 0.56 0.111 0.103168641750228 0.317244869504666 0.3729 0.548 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D04 compound treatment 0.2 0.174 0.38 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.8295 0.9124 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.258 0.2624 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D07 compound treatment 0.04 0.0141 0.03 -0.1 -0.111 -0.36 -0.25 -0.257831358249772 -0.792834665791061 -0.648 -0.7438 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D08 compound treatment 0.077 0.0511 0.11 -0.1 -0.111 -0.36 -0.2 -0.207831358249772 -0.639084037633758 -0.5132 -0.6919 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D09 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D10 compound treatment 0.192 0.166 0.36 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7865 0.9395 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D12 mock treatment 0.038 0.0121 0.03 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.582 -0.5759 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D15 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D16 mock treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1637 -0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D17 compound treatment 1.633 1.61 2.66 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 1.3182 0.475 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D18 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.25 0.242168641750228 0.744671615781968 0.9407 0.7833 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D19 compound treatment 0.12 0.0941 0.2 0.1 0.0893 0.29 0.455 0.447168641750228 1.37504919122691 1.0786 0.7596 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D20 compound treatment -0.115 -0.141 -0.3 -0.1 -0.111 -0.36 -0.182 -0.189831358249772 -0.583733811497129 -0.7202 -0.9602 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D21 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.4155 -0.876 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D22 compound treatment 0.103 0.0771 0.17 0.333 0.322 1.05 0.091 0.0831686417502279 0.255744618241744 0.8486 0.7775 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 D24 compound treatment -0.037 -0.0629 -0.14 0.1 0.0893 0.29 2.3 2.29216864175023 4.37162522431469 2.6133 0.5962 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E02 mock treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5599 -0.6944 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E03 compound treatment -0.111 -0.137 -0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.004 0.009 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E04 compound treatment -0.07 -0.0959 -0.21 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2905 0.3755 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E05 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E06 compound treatment -0.12 -0.146 -0.31 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.1966 0.3489 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E07 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4737 0.9361 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E08 compound treatment -0.161 -0.187 -0.4 0.0 -0.0107 -0.03 0.667 0.659168641750228 2.02695185461387 0.9175 0.4439 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E09 mock treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.701 -0.9878 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E12 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.057 -0.1206 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E14 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.857 0.849168641750228 2.61120424161162 1.6245 0.6195 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E15 compound treatment 0.192 0.166 0.36 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3811 0.7859 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E16 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4661 0.6809 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E17 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E18 mock treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E19 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.1729 0.2261 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E20 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.0542 0.0733 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 E24 compound treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.816 -0.9193 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F02 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1749 -0.4036 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F03 compound treatment 0.636 0.61 1.32 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 1.364 0.8933 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F04 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0469 0.0857 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F05 compound treatment 0.087 0.0611 0.13 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.8642 0.7836 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.3903 0.7497 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F07 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F08 compound treatment -0.333 -0.359 -0.77 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.4807 -0.6203 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F10 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F12 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2924 0.5962 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F14 compound treatment -0.13 -0.156 -0.34 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.397 0.3607 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F15 compound treatment 0.273 0.247 0.53 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.4932 0.523 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F16 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.6284 0.8089 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F17 mock treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.4444 -0.7743 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F18 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1799 -0.4177 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F19 compound treatment 0.227 0.201 0.43 0.286 0.275 0.9 0.1 0.0921686417502279 0.283419731310059 0.9307 0.9 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F20 compound treatment 0.138 0.112 0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3139 0.772 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F21 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0966 -0.1914 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F22 compound treatment 0.0 -0.0259 -0.06 0.75 0.739 2.4 0.111 0.103168641750228 0.317244869504666 1.5386 0.6344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 F24 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.3423 -0.56 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G03 mock treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G04 mock treatment -0.097 -0.123 -0.27 -0.5 -0.511 -1.66 0.0 -0.0078313582497721 -0.0240815250045467 -1.1255 -0.6693 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G05 compound treatment -0.048 -0.0739 -0.16 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4765 0.6336 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G06 compound treatment -0.214 -0.24 -0.52 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3326 -0.6408 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G07 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.5115 0.9951 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G08 compound treatment 0.038 0.0121 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2066 -0.5715 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G09 compound treatment -0.043 -0.0689 -0.15 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.3911 0.6236 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G10 compound treatment 0.087 0.0611 0.13 -0.333 -0.344 -1.12 0.667 0.659168641750228 2.02695185461387 0.6012 0.2593 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G12 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G15 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G16 compound treatment -0.167 -0.193 -0.42 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.1013 0.1363 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G17 compound treatment -0.167 -0.193 -0.42 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.0911 0.1568 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G18 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2857 0.5968 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G19 mock treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1663 -0.3982 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G20 mock treatment 0.04 0.0141 0.03 -0.1 -0.111 -0.36 -0.182 -0.189831358249772 -0.583733811497129 -0.5273 -0.7682 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G21 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 1.0 0.992168641750228 3.05093103814151 2.413 0.7372 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G22 compound treatment 0.318 0.292 0.63 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.0458 -0.0492 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 G24 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.545 0.537168641750228 1.65180032191005 1.2443 0.7327 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H03 mock treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 -0.222 -0.229831358249772 -0.706734314022971 -0.085 -0.0905 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H04 mock treatment 0.208 0.182 0.39 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.005 0.0093 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H05 compound treatment 0.231 0.205 0.44 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.1905 0.2897 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H06 compound treatment 0.28 0.254 0.55 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4598 0.7444 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H07 compound treatment 0.208 0.182 0.39 0.2 0.189 0.62 0.364 0.356168641750228 1.09522304798062 1.2143 0.9226 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H08 compound treatment -0.111 -0.137 -0.3 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.0348 0.0425 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H09 compound treatment -0.034 -0.0599 -0.13 0.2 0.189 0.62 0.182 0.174168641750228 0.535570761488036 0.59 0.7142 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H10 compound treatment 0.036 0.0101 0.02 0.5 0.489 1.59 0.727 0.719168641750228 2.21145260840264 2.2078 0.8104 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H12 compound treatment 0.154 0.128 0.28 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.4486 0.7432 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H15 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2654 -0.6584 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H16 compound treatment -0.067 -0.0929 -0.2 -0.182 -0.193 -0.63 -0.1 -0.107831358249772 -0.331582781319152 -0.6688 -0.908 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H17 compound treatment -0.138 -0.164 -0.35 -0.1 -0.111 -0.36 0.091 0.0831686417502279 0.255744618241744 -0.2641 -0.4671 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H18 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.136 0.128168641750228 0.394120183583317 0.225 0.567 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H19 mock treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1544 -0.4073 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H20 mock treatment 0.154 0.128 0.28 -0.333 -0.344 -1.12 -0.364 -0.371831358249772 -1.14338609798971 -1.1458 -0.7063 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H21 compound treatment -0.071 -0.0969 -0.21 -0.1 -0.111 -0.36 -0.25 -0.257831358249772 -0.792834665791061 -0.7861 -0.878 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H22 compound treatment 0.37 0.344 0.74 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3943 0.5307 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 H24 compound treatment 0.963 0.937 2.02 0.111 0.1 0.33 0.154 0.146168641750228 0.449470409719946 1.6142 0.7704 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I02 compound treatment -0.065 -0.0909 -0.2 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2831 0.5403 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I03 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.3092 0.4999 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I04 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I05 mock treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1534 0.1966 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I06 mock treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I09 compound treatment -0.083 -0.109 -0.23 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.6388 -0.7261 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I12 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.2275 -0.3633 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I14 compound treatment 0.409 0.383 0.83 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 0.4556 0.4586 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I15 compound treatment -0.08 -0.106 -0.23 -0.083 -0.0937 -0.3 -0.125 -0.132831358249772 -0.408458095397804 -0.5435 -0.9734 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I16 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I17 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I18 compound treatment -0.087 -0.113 -0.24 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.4918 0.5622 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I19 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0679 0.1411 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I20 compound treatment -0.094 -0.12 -0.26 0.429 0.418 1.36 0.1 0.0921686417502279 0.283419731310059 0.7995 0.5658 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I21 mock treatment -0.25 -0.276 -0.59 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.4978 -0.5246 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 I24 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 -0.545 -0.552831358249772 -1.69996337191915 -1.345 -0.7466 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J02 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0507 0.0923 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J03 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1326 -0.2868 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J04 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.1581 -0.1735 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J05 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J06 mock treatment 0.16 0.134 0.29 0.375 0.364 1.18 0.6 0.592168641750228 1.82092601288309 1.902 0.8679 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J07 compound treatment -0.111 -0.137 -0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.004 0.009 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J08 compound treatment -0.211 -0.237 -0.51 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.298 -0.4314 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J09 compound treatment 0.304 0.278 0.6 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.5673 0.5903 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J10 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2246 0.3208 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J12 compound treatment -0.018 -0.0439 -0.09 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.7357 0.7495 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J15 compound treatment 0.042 0.0161 0.03 0.2 0.189 0.62 -0.111 -0.118831358249772 -0.365407919513759 0.1644 0.2294 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J16 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J17 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0308 0.0587 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J18 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1151 0.1673 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J19 compound treatment -0.24 -0.266 -0.57 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 -0.1453 -0.1504 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J20 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J21 mock treatment 0.045 0.0191 0.04 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.1307 -0.1765 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J22 mock treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1876 -0.4047 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 J24 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 0.112 0.1824 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K03 compound treatment 0.048 0.0221 0.05 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.0161 0.0163 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K04 compound treatment 0.391 0.365 0.79 0.375 0.364 1.18 0.5 0.492168641750228 1.51342475656848 2.012 0.9688 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K05 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K06 compound treatment -0.043 -0.0689 -0.15 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3074 -0.7882 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K07 mock treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4712 -0.8493 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K08 mock treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1713 -0.4127 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K09 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.403 0.5164 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K10 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 1.0 0.992168641750228 3.05093103814151 1.8915 0.6147 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K12 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2353 0.3856 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K15 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K16 mock treatment 5.714 5.69 3.87 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 2.0062 0.5154 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K17 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.5228 -0.8659 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K18 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1047 -0.2054 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K19 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1521 -0.7278 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K20 compound treatment -0.062 -0.0879 -0.19 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.4704 0.6029 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K21 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.1411 -0.1392 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K22 compound treatment -0.174 -0.2 -0.43 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.0824 0.1392 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 K24 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.0933 0.1174 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L03 compound treatment 0.2 0.174 0.38 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0119 0.0238 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L04 compound treatment -0.043 -0.0689 -0.15 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 0.6591 0.6267 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L05 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3577 -0.4357 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L06 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.077 0.0691686417502279 0.2126944423577 0.117 0.2275 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L07 mock treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.9139 0.7588 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L08 mock treatment -0.185 -0.211 -0.45 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2965 -0.6492 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L09 compound treatment 0.16 0.134 0.29 -0.333 -0.344 -1.12 0.2 0.192168641750228 0.590920987624665 -0.137 -0.1057 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L10 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2646 0.7548 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L12 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 -0.273 -0.280831358249772 -0.863559954743421 -1.0759 -0.9168 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L15 mock treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4557 0.7609 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L16 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.357 -0.4971 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L17 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5495 -0.7875 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L18 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L19 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.346 -0.5025 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L20 compound treatment 0.0 -0.0259 -0.06 -0.167 -0.178 -0.58 -0.167 -0.174831358249772 -0.537608623049938 -0.6762 -0.8547 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L21 compound treatment -0.174 -0.2 -0.43 -0.273 -0.284 -0.92 0.0 -0.0078313582497721 -0.0240815250045467 -0.7952 -0.7809 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L22 compound treatment -0.009 -0.0349 -0.08 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0774 -0.8966 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 L24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M02 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M03 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1072 -0.2097 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M04 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3175 0.7456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M05 compound treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 0.1786 0.2084 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M06 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M07 compound treatment -0.25 -0.276 -0.59 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.612 -0.826 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M08 compound treatment -0.071 -0.0969 -0.21 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2395 0.3462 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M09 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.437 -0.449 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M12 compound treatment 0.185 0.159 0.34 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.5602 0.9886 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M14 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M15 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M16 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M17 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0197 -0.042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M18 compound treatment 0.196 0.17 0.37 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.2525 -0.3733 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M19 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M20 compound treatment -0.074 -0.0999 -0.22 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.1138 0.1285 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M21 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.7572 0.6234 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 M24 compound treatment 1.48 1.45 2.55 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 1.2777 0.4972 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N03 compound treatment -0.187 -0.213 -0.46 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.3922 0.4032 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N04 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.2605 -0.3844 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N05 compound treatment 0.182 0.156 0.34 -0.222 -0.233 -0.76 0.286 0.278168641750228 0.855372068055226 0.2514 0.2112 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N06 compound treatment -0.028 -0.0539 -0.12 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3306 0.6582 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N07 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.1233 -0.2339 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N08 compound treatment -0.1 -0.126 -0.27 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.399 0.5327 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N09 mock treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.2065 0.2566 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N10 mock treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.1647 -0.2769 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N12 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 -0.133 -0.140831358249772 -0.433058195902972 -0.0142 -0.0248 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N15 compound treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0692 0.2122 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N16 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3716 -0.8436 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N17 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5862 -0.7398 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N18 compound treatment -0.095 -0.121 -0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1845 -0.6984 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N19 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N20 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.3282 0.3468 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N21 compound treatment 0.348 0.322 0.69 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.6649 0.5459 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N22 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5885 0.7999 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 N24 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O03 compound treatment 0.115 0.0891 0.19 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -0.7865 -0.7022 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O04 compound treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0652 0.0982 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O05 compound treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3683 -0.5149 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O06 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8416 0.794 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O07 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.081 0.232 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O08 compound treatment 0.103 0.0771 0.17 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1464 -0.3406 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O09 compound treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 1.1 1.09216864175023 3.20489485824219 2.1064 0.6409 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O10 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O12 mock treatment -0.163 -0.189 -0.41 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.2383 -0.3854 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O15 compound treatment -0.078 -0.104 -0.22 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3604 -0.838 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O16 compound treatment -0.037 -0.0629 -0.14 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.318 0.6302 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O17 compound treatment 0.057 0.0311 0.07 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2036 -0.5066 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O18 compound treatment -0.222 -0.248 -0.53 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.0516 0.0608 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O19 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5769 -0.8035 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O20 compound treatment -0.1 -0.126 -0.27 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 -0.1291 -0.1321 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O21 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.6883 0.6236 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O22 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1613 -0.3837 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 O24 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.4652 0.739 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P03 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.1492 -0.1741 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P05 compound treatment -0.16 -0.186 -0.4 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.0839 0.1505 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P07 compound treatment 0.043 0.0171 0.04 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.3366 0.8658 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P08 compound treatment 0.025 -9.41E-4 0.0 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.5982 -0.5921 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P09 compound treatment 0.238 0.212 0.46 0.1 0.0893 0.29 0.364 0.356168641750228 1.09522304798062 1.0639 0.8708 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P10 compound treatment 0.174 0.148 0.32 0.1 0.0893 0.29 0.333 0.325168641750228 0.99989765852309 0.9292 0.8533 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P12 mock treatment 0.273 0.247 0.53 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.3307 0.4534 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P15 compound treatment -0.091 -0.117 -0.25 -0.1 -0.111 -0.36 -0.143 -0.150831358249772 -0.463808321534433 -0.6211 -0.9722 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P16 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P17 compound treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 -0.1 -0.107831358249772 -0.331582781319152 -0.2697 -0.501 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P18 compound treatment 0.13 0.104 0.22 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 0.1572 0.1629 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P19 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0585 0.1102 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P20 compound treatment -0.09 -0.116 -0.25 18.3 18.3 6.88 -0.1 -0.107831358249772 -0.331582781319152 3.6349 0.5276 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P21 compound treatment -0.04 -0.0659 -0.14 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 0.5564 0.6343 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2095 P24 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4141 0.4546 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A02 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.6341 0.9954 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A03 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5998 -0.975 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A04 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A05 compound treatment 0.348 0.322 0.69 0.143 0.132 0.43 0.333 0.325168641750228 0.99989765852309 1.2265 0.95 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A06 compound treatment 0.136 0.11 0.24 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 0.0903 0.1464 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A07 compound treatment -0.06 -0.0859 -0.19 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.5254 0.6106 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A08 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4127 -0.8536 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A09 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A12 compound treatment -0.113 -0.139 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2069 -0.6839 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A14 mock treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A15 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5196 0.9789 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A16 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.2215 0.2625 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A17 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5849 -0.9837 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A18 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 0.9942 0.784 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A19 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A20 compound treatment -0.037 -0.0629 -0.14 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5345 0.637 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A21 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 A24 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1648 0.5725 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B03 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7285 0.6517 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B04 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4138 0.8498 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B05 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.4599 -0.5211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B06 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.269 -0.3666 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B07 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5595 -0.7937 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B08 compound treatment -0.081 -0.107 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4017 -0.8061 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B09 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.194 -0.5794 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B10 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1648 0.5725 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B12 compound treatment -0.12 -0.146 -0.31 0.25 0.239 0.78 0.182 0.174168641750228 0.535570761488036 0.5768 0.5793 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B15 compound treatment 0.174 0.148 0.32 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.567 0.7481 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B16 compound treatment 0.208 0.182 0.39 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5981 0.9953 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B18 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4306 -0.5684 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B19 compound treatment -0.227 -0.253 -0.55 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.0829 0.1132 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B20 compound treatment -0.542 -0.568 -1.22 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 -0.1384 -0.0969 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B21 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.222 -0.229831358249772 -0.706734314022971 0.0089 0.0084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B22 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 1.444 1.43616864175023 3.64536393976726 2.1046 0.5773 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 B24 compound treatment 0.087 0.0611 0.13 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 0.8754 0.6186 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C03 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C04 compound treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4219 -0.7821 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C05 compound treatment -0.152 -0.178 -0.38 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1387 0.1818 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C06 compound treatment 0.038 0.0121 0.03 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2007 0.2578 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C07 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C08 compound treatment 0.179 0.153 0.33 0.111 0.1 0.33 0.455 0.447168641750228 1.37504919122691 1.1727 0.8081 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C09 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.778 0.770168641750228 2.36827824912309 1.236 0.5111 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C12 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C15 mock treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1621 -0.7174 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C16 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2098 -0.5687 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C17 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0014 -0.0029 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C18 compound treatment 0.692 0.666 1.44 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.7951 0.5535 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C20 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C21 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0307 0.0423 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C22 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3361 -0.8596 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 C24 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1068 -0.1821 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D04 compound treatment -0.065 -0.0909 -0.2 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.6246 0.6737 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D05 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1583 -0.2913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D06 compound treatment 0.095 0.0691 0.15 -0.2 -0.211 -0.68 0.222 0.214168641750228 0.658571264013878 0.0707 0.0736 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D07 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D09 compound treatment 0.32 0.294 0.63 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.6552 0.7888 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D10 compound treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 -0.083 -0.0908313582497721 -0.27930756774567 0.0948 0.1215 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D12 mock treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.4 0.392168641750228 1.20592350025388 0.5439 0.4262 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D15 mock treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.8025 0.9189 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D16 mock treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.2127 -0.3193 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D17 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2196 0.3124 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D18 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6758 0.8787 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D19 compound treatment 0.0 -0.0259 -0.06 -0.3 -0.311 -1.01 -0.222 -0.229831358249772 -0.706734314022971 -1.0235 -0.8294 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D20 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.8831 0.7798 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D21 compound treatment 0.192 0.166 0.36 0.1 0.0893 0.29 1.556 1.54816864175023 3.76524855522206 2.5482 0.6718 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D22 compound treatment -0.123 -0.149 -0.32 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.1038 0.166 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 D24 compound treatment 0.208 0.182 0.39 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 0.1523 0.2624 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E02 mock treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5525 -0.9383 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E03 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.9176 0.8967 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E05 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2196 0.3124 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E06 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0066 0.0131 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E07 compound treatment 0.042 0.0161 0.03 -0.333 -0.344 -1.12 0.111 0.103168641750228 0.317244869504666 -0.4419 -0.3803 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E08 compound treatment 0.16 0.134 0.29 0.625 0.614 2.0 0.4 0.392168641750228 1.20592350025388 2.0162 0.8576 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E09 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.4 -0.407831358249772 -1.25408655026297 -0.8847 -0.6922 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E12 compound treatment -0.043 -0.0689 -0.15 0.333 0.322 1.05 0.091 0.0831686417502279 0.255744618241744 0.6668 0.6124 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E14 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.8771 -0.846 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E15 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3001 0.7547 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E16 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E17 mock treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6918 0.904 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E18 mock treatment -0.037 -0.0629 -0.14 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3469 -0.7507 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E19 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1273 -0.2417 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E20 compound treatment -0.179 -0.205 -0.44 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.289 -0.6512 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E21 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 E24 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 -0.182 -0.189831358249772 -0.583733811497129 -0.1024 -0.1478 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F03 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F05 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.137 -0.2381 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F06 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F08 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.0063 0.0078 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F09 mock treatment -0.208 -0.234 -0.5 0.375 0.364 1.18 -0.2 -0.207831358249772 -0.639084037633758 0.0237 0.0165 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F10 mock treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4019 0.8566 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F12 compound treatment -0.05 -0.0759 -0.16 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.6388 0.6479 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F15 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.5521 0.9787 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F16 compound treatment 0.083 0.0571 0.12 0.333 0.322 1.05 -0.143 -0.150831358249772 -0.463808321534433 0.4082 0.3542 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F17 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F18 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.155 -0.3975 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F19 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F20 compound treatment 0.689 0.663 1.43 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 1.2606 0.7745 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F21 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 0.6905 0.5337 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F22 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4021 0.661 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 F24 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G03 mock treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.6528 0.7849 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G04 mock treatment -0.111 -0.137 -0.3 0.222 0.211 0.69 -0.25 -0.257831358249772 -0.792834665791061 -0.2315 -0.2124 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G05 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G06 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.193 0.3053 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G07 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G08 compound treatment -0.138 -0.164 -0.35 0.091 0.0803 0.26 0.286 0.278168641750228 0.855372068055226 0.4406 0.4581 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G09 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.0286 -0.068 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G10 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.469 0.9826 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G12 compound treatment -0.119 -0.145 -0.31 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0528 -0.1303 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G15 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.7943 0.7828 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G16 compound treatment -0.08 -0.106 -0.23 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.219 0.4496 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G17 compound treatment -0.156 -0.182 -0.39 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.5617 0.483 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G18 compound treatment -0.219 -0.245 -0.53 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.7555 -0.8187 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G19 mock treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4757 0.628 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G20 mock treatment 0.033 0.00706 0.02 -0.091 -0.102 -0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.551 -0.7657 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G21 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 -0.273 -0.280831358249772 -0.863559954743421 -0.9148 -0.9112 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G22 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.364 0.356168641750228 1.09522304798062 0.3219 0.2744 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 G24 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.4444 -0.8407 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H03 mock treatment 0.125 0.0991 0.21 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.4925 -0.5996 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H04 mock treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.6214 -0.7669 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H05 compound treatment 0.133 0.107 0.23 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2851 0.3554 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H06 compound treatment 0.185 0.159 0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3724 0.7858 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H07 compound treatment -0.04 -0.0659 -0.14 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.6441 0.6424 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H08 compound treatment -0.043 -0.0689 -0.15 -0.2 -0.211 -0.68 0.3 0.292168641750228 0.898422243939271 0.0375 0.0329 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H09 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.538 0.530168641750228 1.63027523396803 1.1379 0.68 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H10 compound treatment 0.111 0.0851 0.18 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.9265 0.8005 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H12 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 1.4 1.39216864175023 3.59548583565106 2.6991 0.7332 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H15 compound treatment -0.083 -0.109 -0.23 0.1 0.0893 0.29 -0.222 -0.229831358249772 -0.706734314022971 -0.376 -0.4703 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H16 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1806 0.5634 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H17 compound treatment -0.125 -0.151 -0.33 -0.667 -0.678 -2.2 1.0 0.992168641750228 3.05093103814151 0.3016 0.0798 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H18 compound treatment 0.077 0.0511 0.11 -0.5 -0.511 -1.66 0.0 -0.0078313582497721 -0.0240815250045467 -0.9089 -0.5462 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H19 mock treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H20 mock treatment -0.111 -0.137 -0.3 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5903 -0.9927 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H21 compound treatment -0.038 -0.0639 -0.14 0.1 0.0893 0.29 0.4 0.392168641750228 1.20592350025388 0.7843 0.6284 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H22 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0354 -0.0756 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 H24 compound treatment 0.417 0.391 0.84 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 0.3055 0.3437 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I02 compound treatment 0.032 0.00606 0.01 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0264 -0.5971 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I03 compound treatment 0.037 0.0111 0.02 -0.148 -0.159 -0.52 0.0 -0.0078313582497721 -0.0240815250045467 -0.298 -0.5764 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I04 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 0.875 0.867168641750228 2.66655446774825 1.4013 0.5239 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I05 mock treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I06 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0683 -0.1333 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I07 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1269 0.2253 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I08 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0719 0.3823 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I09 compound treatment -0.13 -0.156 -0.34 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.5198 -0.5444 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I12 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.4244 0.3713 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I14 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0202 -0.4159 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I15 compound treatment -0.067 -0.0929 -0.2 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1383 -0.2614 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I16 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I17 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0708 -0.123 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I18 compound treatment 0.192 0.166 0.36 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7865 0.9395 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I19 compound treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1318 -0.1741 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I20 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.0764 -0.1656 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I21 mock treatment 0.13 0.104 0.22 0.111 0.1 0.33 2.0 1.99216864175023 4.1597956208628 2.7195 0.6508 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 I24 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0717 -0.1528 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J03 compound treatment 0.095 0.0691 0.15 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 0.0178 0.034 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J04 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5139 -0.7107 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J05 mock treatment 0.12 0.0941 0.2 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 1.1811 0.862 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J06 mock treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.0478 -0.0877 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J07 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J08 compound treatment 1.178 1.15 2.29 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 2.1509 0.8585 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J09 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.1041 0.2012 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J10 compound treatment 0.045 0.0191 0.04 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.6937 0.5852 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J12 compound treatment -0.077 -0.103 -0.22 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2696 0.5024 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J14 compound treatment -0.043 -0.0689 -0.15 -0.333 -0.344 -1.12 -0.125 -0.132831358249772 -0.408458095397804 -0.9667 -0.8063 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J15 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.7048 -0.8182 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J16 compound treatment 0.13 0.104 0.22 -0.25 -0.261 -0.85 -0.25 -0.257831358249772 -0.792834665791061 -0.8175 -0.6916 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J17 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3404 -0.782 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J18 compound treatment 0.261 0.235 0.51 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.7152 0.9873 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J19 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J20 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3387 0.7683 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J21 mock treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4294 -0.5667 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J22 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3193 -0.803 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 J24 compound treatment 0.036 0.0101 0.02 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1401 0.5411 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K03 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.375 0.367168641750228 1.12904818617522 0.3414 0.2834 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K04 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2504 -0.6637 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K05 compound treatment 0.64 0.614 1.32 0.444 0.433 1.41 0.222 0.214168641750228 0.658571264013878 1.9579 0.9587 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K06 compound treatment -0.057 -0.0829 -0.18 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1372 -0.7466 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K07 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K08 mock treatment 0.207 0.181 0.39 0.0 -0.0107 -0.03 -0.357 -0.364831358249772 -1.12186101004769 -0.4424 -0.3723 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K09 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.0796 0.0883 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K10 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2366 0.3879 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K12 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4361 -0.8689 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K15 mock treatment 0.037 0.0111 0.02 0.2 0.189 0.62 -0.125 -0.132831358249772 -0.408458095397804 0.1333 0.1804 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K16 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K17 compound treatment -0.148 -0.174 -0.37 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4588 -0.8409 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K18 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2248 0.7107 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K19 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.0511 -0.068 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K20 compound treatment -0.062 -0.0879 -0.19 0.231 0.22 0.72 0.235 0.227168641750228 0.698546427334777 0.7074 0.6947 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K21 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.273 0.265168641750228 0.815396904734327 0.6531 0.7274 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K22 compound treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 0.083 0.0751686417502279 0.231144517736576 0.0306 0.0475 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 K24 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L03 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.25 0.242168641750228 0.744671615781968 0.1899 0.2291 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L04 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.7683 -0.913 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L05 compound treatment -0.086 -0.112 -0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0614 0.1382 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L06 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0667 -0.1335 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L07 mock treatment -0.052 -0.0779 -0.17 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.486 -0.7345 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L08 mock treatment 0.12 0.0941 0.2 -0.125 -0.136 -0.44 -0.121 -0.128831358249772 -0.39615804514522 -0.3663 -0.5846 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L09 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L10 compound treatment 0.385 0.359 0.77 0.1 0.0893 0.29 1.4 1.39216864175023 3.59548583565106 2.6904 0.7293 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L12 compound treatment 0.077 0.0511 0.11 0.333 0.322 1.05 -0.083 -0.0908313582497721 -0.27930756774567 0.5073 0.4654 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L15 mock treatment -0.08 -0.106 -0.23 -0.182 -0.193 -0.63 0.222 0.214168641750228 0.658571264013878 -0.1133 -0.1209 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L16 mock treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4331 -0.5718 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L17 compound treatment -0.055 -0.0809 -0.17 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1483 -0.269 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L18 compound treatment 0.087 0.0611 0.13 0.2 0.189 0.62 0.444 0.436168641750228 1.3412240530323 1.2057 0.8138 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L19 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.545 0.537168641750228 1.65180032191005 0.9474 0.5734 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L20 compound treatment 2.48 2.45 3.12 0.4 0.389 1.27 0.2 0.192168641750228 0.590920987624665 2.8732 0.8405 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L21 compound treatment 0.067 0.0411 0.09 0.3 0.289 0.94 0.25 0.242168641750228 0.744671615781968 1.0241 0.8513 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L22 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5189 -0.9335 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 L24 mock treatment -0.2 -0.226 -0.49 -0.1 -0.111 -0.36 -0.182 -0.189831358249772 -0.583733811497129 -0.826 -0.982 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M02 compound treatment 0.174 0.148 0.32 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.338 0.7822 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M03 compound treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0256 -0.047 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M04 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1858 -0.3303 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M05 compound treatment -0.261 -0.287 -0.62 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5882 -0.8177 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M06 compound treatment 0.034 0.00806 0.02 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3815 0.8379 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M07 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M08 compound treatment -0.154 -0.18 -0.39 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.8604 -0.9581 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M09 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4181 -0.7746 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M12 compound treatment 0.154 0.128 0.28 0.125 0.114 0.37 -0.273 -0.280831358249772 -0.863559954743421 -0.1246 -0.1272 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M14 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1806 0.5634 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M15 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M16 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.6122 0.734 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M17 compound treatment -0.047 -0.0729 -0.16 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2694 0.3974 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M18 compound treatment -0.044 -0.0699 -0.15 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.6785 0.6386 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M19 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0162 0.0202 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M20 compound treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0243 -0.0474 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M21 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 M24 compound treatment 0.167 0.141 0.3 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.2751 -0.3372 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N02 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N03 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.25 -0.257831358249772 -0.792834665791061 -0.0934 -0.0889 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N04 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.375 0.367168641750228 1.12904818617522 1.2246 0.7944 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N05 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.6249 0.7273 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N06 compound treatment 0.19 0.164 0.35 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.587 0.7592 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N07 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.0045 0.008 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N08 compound treatment 0.42 0.394 0.85 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.6536 0.7202 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N09 mock treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 -0.118 -0.125831358249772 -0.386933007455782 -0.445 -0.852 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N10 mock treatment -0.136 -0.162 -0.35 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.6672 -0.9946 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N12 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N14 mock treatment 0.045 0.0191 0.04 -0.25 -0.261 -0.85 -0.125 -0.132831358249772 -0.408458095397804 -0.7014 -0.7448 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N15 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N16 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2207 0.5899 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N17 compound treatment 0.0 -0.0259 -0.06 -0.375 -0.386 -1.25 0.0 -0.0078313582497721 -0.0240815250045467 -0.7701 -0.6135 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N18 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N19 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4215 0.8595 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N20 compound treatment 0.347 0.321 0.69 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.0285 -0.0287 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N21 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2448 -0.5519 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N22 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3994 -0.8572 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 N24 compound treatment -0.208 -0.234 -0.5 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0905 -0.1443 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O03 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1808 -0.3236 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O04 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O05 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O06 compound treatment 0.167 0.141 0.3 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.7047 0.7127 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O07 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0194 -0.0433 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O08 compound treatment -0.258 -0.284 -0.61 -0.158 -0.169 -0.55 0.429 0.421168641750228 1.29509886458511 0.0777 0.0507 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O09 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4439 -0.8404 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O10 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4444 0.7062 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O12 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3896 -0.8572 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O15 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O16 compound treatment 0.375 0.349 0.75 0.182 0.171 0.56 0.222 0.214168641750228 0.658571264013878 1.1363 0.9927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O17 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0202 -0.4159 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O18 compound treatment 0.068 0.0421 0.09 0.2 0.189 0.62 0.091 0.0831686417502279 0.255744618241744 0.5554 0.8256 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O19 compound treatment -0.061 -0.0869 -0.19 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3505 -0.7995 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O20 compound treatment 0.189 0.163 0.35 0.375 0.364 1.18 0.929 0.921168641750228 2.83260514615814 2.5222 0.8162 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O21 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.4244 0.3713 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O22 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.7545 0.7755 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 O24 compound treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.6537 -0.906 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P03 compound treatment -0.098 -0.124 -0.27 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.359 -0.8433 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P04 compound treatment -0.185 -0.211 -0.45 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2965 -0.6492 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P05 compound treatment -0.179 -0.205 -0.44 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.6832 -0.8189 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P06 compound treatment 0.478 0.452 0.97 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.9341 0.8685 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P07 compound treatment 0.154 0.128 0.28 0.3 0.289 0.94 0.455 0.447168641750228 1.37504919122691 1.4963 0.8861 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P08 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1781 0.5563 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P09 compound treatment 0.48 0.454 0.98 0.4 0.389 1.27 0.385 0.377168641750228 1.15979831180669 1.9655 0.9946 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P10 compound treatment 0.185 0.159 0.34 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.9523 0.6877 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P12 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.364 -0.371831358249772 -1.14338609798971 -0.9116 -0.7521 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P15 compound treatment -0.12 -0.146 -0.31 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.1598 0.231 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P16 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.034 -0.0418313582497721 -0.128631952151513 0.2901 0.4137 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P17 compound treatment -0.109 -0.135 -0.29 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.6457 -0.764 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P18 compound treatment 0.28 0.254 0.55 0.2 0.189 0.62 0.5 0.492168641750228 1.51342475656848 1.5454 0.8968 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P19 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 -0.167 -0.174831358249772 -0.537608623049938 -0.7381 -0.846 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P20 compound treatment 0.56 0.534 1.15 0.333 0.322 1.05 1.0 0.992168641750228 3.05093103814151 3.0312 0.885 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P21 compound treatment 0.269 0.243 0.52 0.364 0.353 1.15 0.091 0.0831686417502279 0.255744618241744 1.1134 0.8643 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P22 compound treatment 1.179 1.15 2.29 0.6 0.589 1.92 0.5 0.492168641750228 1.51342475656848 3.3019 0.9865 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2096 P24 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.4978 0.6847 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A02 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A03 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A04 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A05 compound treatment 0.941 0.915 1.97 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 1.2908 0.6097 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A06 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.1536 -0.2787 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A07 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4668 0.7255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A08 compound treatment -0.079 -0.105 -0.23 -0.25 -0.261 -0.85 0.222 0.214168641750228 0.658571264013878 -0.2397 -0.2185 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A09 compound treatment 0.393 0.367 0.79 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.2146 0.2425 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A12 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A14 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.325 0.7509 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A15 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.222 0.214168641750228 0.658571264013878 0.7033 0.7787 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A16 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.6222 -0.7942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A17 compound treatment 15.3 15.3 4.47 6.889 6.88 6.06 13.667 13.6591686417502 6.31152057677552 9.7274 0.9897 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A18 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.196 0.3583 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A19 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3897 0.7704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A20 compound treatment 0.148 0.122 0.26 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.7077 0.9486 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A21 compound treatment 2.222 2.2 3.0 1.778 1.77 4.2 4.5 4.49216864175023 5.27508785821173 7.2034 0.976 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 A24 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5235 -0.8337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B02 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B03 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B04 compound treatment -0.089 -0.115 -0.25 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2547 0.4648 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B05 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2744 0.4059 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B06 compound treatment -0.061 -0.0869 -0.19 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2437 0.5175 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B07 compound treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.2594 -0.4095 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B08 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.3256 0.2243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B09 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.6367 0.8942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B10 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.1077 0.1459 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B12 compound treatment 0.077 0.0511 0.11 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4418 0.92 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B14 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.0527 -0.0979 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B15 compound treatment -0.167 -0.193 -0.42 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 -0.3083 -0.4734 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B16 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B17 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2717 0.6927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B18 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.5263 -0.6911 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B19 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B20 compound treatment 0.054 0.0281 0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4131 0.8766 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B21 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.3 0.292168641750228 0.898422243939271 -0.0536 -0.0448 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B22 compound treatment -0.115 -0.141 -0.3 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0253 0.0525 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 B24 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.5 0.492168641750228 1.51342475656848 1.0561 0.6772 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C03 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.4187 -0.7477 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C04 compound treatment 0.739 0.713 1.54 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 1.2703 0.7543 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C05 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1305 -0.3608 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C06 compound treatment 0.656 0.63 1.36 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 1.4227 0.8833 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C07 compound treatment -0.043 -0.0689 -0.15 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4951 -0.7061 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C08 compound treatment 2.575 2.55 3.16 48.636 48.6 7.42 70.944 70.9361686417502 7.17242644164901 10.246 0.9496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C09 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 -0.308 -0.315831358249772 -0.971185394453532 -0.0798 -0.0698 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C10 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.049 0.0722 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C12 mock treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -0.9068 -0.8627 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C15 mock treatment -0.125 -0.151 -0.33 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.5972 -0.7872 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C16 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C17 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0247 -0.0543 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C18 compound treatment 0.367 0.341 0.74 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 1.0368 0.7857 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C19 compound treatment 0.226 0.2 0.43 0.917 0.906 2.95 1.5 1.49216864175023 3.70652776197507 4.0901 0.8602 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C20 compound treatment 0.462 0.436 0.94 -0.222 -0.233 -0.76 0.167 0.159168641750228 0.489445573040845 0.3886 0.2984 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C21 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.077 0.0691686417502279 0.2126944423577 0.6955 0.6496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C22 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.7214 0.4595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 C24 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.512 0.6964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D03 compound treatment 0.174 0.148 0.32 0.545 0.534 1.74 0.333 0.325168641750228 0.99989765852309 1.7645 0.8694 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D04 compound treatment -0.138 -0.164 -0.35 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.4359 -0.5308 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D05 compound treatment 0.077 0.0511 0.11 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.6172 -0.6733 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D06 compound treatment 0.04 0.0141 0.03 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1713 0.5846 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D07 compound treatment 0.462 0.436 0.94 1.0 0.989 3.22 1.857 1.84916864175023 4.04484360391802 4.735 0.9015 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D08 compound treatment 0.083 0.0571 0.12 0.273 0.262 0.85 0.4 0.392168641750228 1.20592350025388 1.2596 0.8499 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D09 compound treatment 0.286 0.26 0.56 0.182 0.171 0.56 0.154 0.146168641750228 0.449470409719946 0.9048 0.9952 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D10 compound treatment 0.133 0.107 0.23 0.2 0.189 0.62 0.077 0.0691686417502279 0.2126944423577 0.6114 0.8849 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D12 mock treatment -0.038 -0.0639 -0.14 -0.375 -0.386 -1.25 0.3 0.292168641750228 0.898422243939271 -0.2848 -0.1839 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D15 mock treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.0921 -0.2169 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D16 mock treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.7882 -0.7956 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D17 compound treatment 0.179 0.153 0.33 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.9283 0.9626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D18 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.1 0.0921686417502279 0.283419731310059 0.6744 0.6854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D19 compound treatment 0.154 0.128 0.28 0.333 0.322 1.05 0.273 0.265168641750228 0.815396904734327 1.2352 0.9108 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D20 compound treatment 0.12 0.0941 0.2 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.3861 -0.4429 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D21 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.231 0.223168641750228 0.686246377082193 0.6551 0.7799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D22 compound treatment 0.037 0.0111 0.02 0.3 0.289 0.94 0.167 0.159168641750228 0.489445573040845 0.8394 0.7914 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 D24 compound treatment 0.296 0.27 0.58 0.0 -0.0107 -0.03 -0.231 -0.238831358249772 -0.734409427091286 -0.1079 -0.1151 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E02 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E03 compound treatment 11.25 11.2 4.32 13.222 13.2 6.65 17.222 17.2141686417502 6.46763996238351 10.0634 0.9838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E04 compound treatment -0.136 -0.162 -0.35 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1699 0.2963 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E05 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.333 0.325168641750228 0.99989765852309 1.15 0.7934 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E06 compound treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3157 0.6203 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E07 compound treatment -0.043 -0.0689 -0.15 -0.4 -0.411 -1.34 0.4 0.392168641750228 1.20592350025388 -0.1604 -0.0889 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E08 compound treatment 0.423 0.397 0.86 1.333 1.32 3.71 3.3 3.29216864175023 4.88335772391213 5.4553 0.881 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E09 mock treatment 0.083 0.0571 0.12 0.111 0.1 0.33 -0.3 -0.307831358249772 -0.946585293948364 -0.2872 -0.2847 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E12 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.1077 0.1459 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E14 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E15 compound treatment 0.136 0.11 0.24 0.1 0.0893 0.29 0.3 0.292168641750228 0.898422243939271 0.8234 0.8457 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E16 compound treatment 0.077 0.0511 0.11 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.2244 0.2781 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E17 mock treatment -0.052 -0.0779 -0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.131 -0.7558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E18 mock treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1994 -0.6883 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E19 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.276 0.2481 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E20 compound treatment -0.069 -0.0949 -0.2 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4729 0.4428 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E21 compound treatment 15.205 15.2 4.47 25.7 25.7 7.09 54.167 54.1591686417502 7.06086692857616 10.7497 0.981 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 E24 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F02 mock treatment -0.261 -0.287 -0.62 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5994 -0.8159 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F03 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.0758 0.1342 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F04 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3211 -0.4068 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F05 compound treatment 0.652 0.626 1.35 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 1.3741 0.8881 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F06 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.1812 0.3211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F07 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.08 -0.0878313582497721 -0.270082530056231 -0.1547 -0.5631 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F08 compound treatment 0.316 0.29 0.63 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.2626 -0.2634 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F09 mock treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.311 -0.4225 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F10 mock treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5707 -0.8002 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F12 compound treatment 0.083 0.0571 0.12 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.02 -0.0372 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F15 compound treatment -0.132 -0.158 -0.34 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.5296 0.5047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F16 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F17 mock treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.562 -0.8256 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F18 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4181 -0.7746 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F19 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1443 -0.2854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F20 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6055 0.8805 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F21 compound treatment 0.156 0.13 0.28 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5596 0.9933 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F22 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 F24 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3438 -0.6455 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G03 mock treatment -0.088 -0.114 -0.25 0.091 0.0803 0.26 -0.078 -0.0858313582497721 -0.263932504929939 -0.1434 -0.3222 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G04 mock treatment -0.16 -0.186 -0.4 -0.2 -0.211 -0.68 -0.222 -0.229831358249772 -0.706734314022971 -1.0349 -0.9739 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G05 compound treatment 0.348 0.322 0.69 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3669 0.5275 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G06 compound treatment 4.72 4.69 3.72 27.889 27.9 7.13 51.8 51.7921686417502 7.04166961450489 10.3334 0.9664 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G07 compound treatment 0.591 0.565 1.22 -0.182 -0.193 -0.63 -0.1 -0.107831358249772 -0.331582781319152 0.1502 0.1066 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G08 compound treatment -0.204 -0.23 -0.5 0.3 0.289 0.94 0.167 0.159168641750228 0.489445573040845 0.5394 0.4609 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G09 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 -0.005 -0.0073 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4336 0.5808 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G12 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4027 0.5851 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G15 compound treatment -0.045 -0.0709 -0.15 -0.1 -0.111 -0.36 -0.1 -0.107831358249772 -0.331582781319152 -0.4875 -0.9509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G16 compound treatment 7.255 7.23 4.05 34.1 34.1 7.24 50.4 50.3921686417502 7.0297849523244 10.5758 0.9726 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G17 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.777 -0.9187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G18 compound treatment 1.349 1.32 2.45 1.667 1.66 4.09 2.647 2.63916864175023 4.57736764059943 6.4158 0.971 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G19 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3119 0.6107 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G20 mock treatment -0.125 -0.151 -0.33 -0.25 -0.261 -0.85 -0.2 -0.207831358249772 -0.639084037633758 -1.0461 -0.9423 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G21 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.563 0.555168641750228 1.70715054804668 0.8412 0.4888 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G22 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.4915 0.7512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 G24 compound treatment -0.107 -0.133 -0.29 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4078 -0.8337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H03 mock treatment -0.125 -0.151 -0.33 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 -0.0154 -0.0188 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H04 mock treatment -0.25 -0.276 -0.59 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.7633 -0.9691 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H05 compound treatment 0.103 0.0771 0.17 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.417 0.6783 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H06 compound treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 -0.007 -0.0158 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H07 compound treatment -0.08 -0.106 -0.23 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0219 0.0591 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H08 compound treatment 0.36 0.334 0.72 0.273 0.262 0.85 0.083 0.0751686417502279 0.231144517736576 1.0416 0.9138 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H09 compound treatment 0.214 0.188 0.41 0.091 0.0803 0.26 0.071 0.0631686417502279 0.194244366978823 0.497 0.9559 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H10 compound treatment 0.31 0.284 0.61 -0.104 -0.115 -0.37 0.231 0.223168641750228 0.686246377082193 0.5345 0.5386 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H12 compound treatment -0.054 -0.0799 -0.17 0.1 0.0893 0.29 -0.133 -0.140831358249772 -0.433058195902972 -0.1819 -0.3312 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H15 compound treatment 0.208 0.182 0.39 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0219 0.0426 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H16 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.598 0.7691 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H17 compound treatment 0.125 0.0991 0.21 0.1 0.0893 0.29 -0.091 -0.0988313582497721 -0.303907668250838 0.1155 0.245 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H18 compound treatment 0.125 0.0991 0.21 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3273 -0.4163 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H19 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.838 -0.8449 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H20 mock treatment -0.105 -0.131 -0.28 -0.111 -0.122 -0.4 -0.692 -0.699831358249772 -2.15199021870162 -1.6338 -0.7406 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H21 compound treatment 0.143 0.117 0.25 -0.385 -0.396 -1.29 -0.214 -0.221831358249772 -0.682134213517803 -0.9908 -0.6705 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H22 compound treatment -0.087 -0.113 -0.24 -0.182 -0.193 -0.63 0.143 0.135168641750228 0.415645271525339 -0.2623 -0.3319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 H24 compound treatment 0.318 0.292 0.63 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.5642 0.7712 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I02 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.9499 0.9174 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I04 compound treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1051 0.1501 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I05 mock treatment -0.059 -0.0849 -0.18 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.348 -0.7972 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I06 mock treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6265 -0.745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I07 compound treatment -0.054 -0.0799 -0.17 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0959 -0.1747 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I08 compound treatment 1.324 1.3 2.42 4.071 4.06 5.44 5.44 5.43216864175023 5.49144322197603 7.7134 0.9518 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I09 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.5803 0.6856 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I12 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I14 compound treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.429 0.421168641750228 1.29509886458511 1.0993 0.8035 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I15 compound treatment 0.16 0.134 0.29 0.182 0.171 0.56 0.929 0.921168641750228 2.83260514615814 2.1238 0.732 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I16 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.0503 -0.0923 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I17 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0176 0.0432 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I18 compound treatment -0.167 -0.193 -0.42 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.3547 0.4109 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I19 compound treatment 0.333 0.307 0.66 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.1512 0.1997 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I20 compound treatment 18.925 18.9 4.57 39.75 39.7 7.32 53.864 53.8561686417502 7.05846908936162 10.94 0.9813 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I21 mock treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4737 0.9361 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 I24 compound treatment 0.074 0.0481 0.1 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.4221 0.9118 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J03 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.3369 0.2992 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J04 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1313 0.213 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J05 mock treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4824 -0.8397 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J06 mock treatment 0.056 0.0301 0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2118 0.6353 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J07 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2982 0.4242 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J08 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J09 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J10 compound treatment 1.4 1.37 2.49 0.333 0.322 1.05 1.1 1.09216864175023 3.20489485824219 3.8918 0.9287 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J12 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1333 0.1973 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J15 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.3643 -0.4187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J16 compound treatment -0.167 -0.193 -0.42 -0.091 -0.102 -0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.642 -0.9956 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J17 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2973 -0.8144 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J18 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6536 0.7771 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J20 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0052 -0.0105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J21 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3098 -0.5311 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J22 mock treatment -0.087 -0.113 -0.24 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.7996 -0.699 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 J24 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2391 0.3927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K03 compound treatment 0.143 0.117 0.25 4.636 4.63 5.61 4.6 4.59216864175023 5.30106071574266 6.4457 0.8346 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K04 compound treatment -0.038 -0.0639 -0.14 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4496 0.4728 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K05 compound treatment 0.304 0.278 0.6 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.5069 0.5074 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K06 compound treatment 17.455 17.4 4.54 42.5 42.5 7.35 75.25 75.2421686417502 7.19590380308293 11.0176 0.98 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K07 mock treatment 0.148 0.122 0.26 0.222 0.211 0.69 0.727 0.719168641750228 2.21145260840264 1.8254 0.7832 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K08 mock treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.2884 0.2973 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K09 compound treatment 13.08 13.1 4.4 16.444 16.4 6.81 57.538 57.5301686417502 7.08645840122719 10.5587 0.981 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K10 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.6187 0.6392 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K12 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1118 0.4368 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K15 mock treatment 0.0 -0.0259 -0.06 0.154 0.143 0.47 0.182 0.174168641750228 0.535570761488036 0.5459 0.7667 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K16 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3964 -0.8315 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K17 compound treatment -0.154 -0.18 -0.39 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.3446 0.4146 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K18 compound treatment -0.138 -0.164 -0.35 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 0.858 0.5403 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K19 compound treatment 0.34 0.314 0.68 0.778 0.767 2.49 1.778 1.77016864175023 3.97677725046006 4.1272 0.8702 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K20 compound treatment 0.065 0.0391 0.08 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3378 0.6218 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.417 0.409168641750228 1.25819871382736 0.6741 0.535 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K22 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.2289 0.2997 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 K24 mock treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L03 compound treatment -0.046 -0.0719 -0.16 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4989 -0.71 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L04 compound treatment 0.043 0.0171 0.04 0.5 0.489 1.59 0.556 0.548168641750228 1.68562546010466 1.9129 0.8252 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L05 compound treatment 0.19 0.164 0.35 2.4 2.39 4.68 4.7 4.69216864175023 5.32624449154168 5.9831 0.8426 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L06 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 1.0141 0.799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L07 mock treatment -0.136 -0.162 -0.35 0.4 0.389 1.27 0.6 0.592168641750228 1.82092601288309 1.5805 0.704 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L08 mock treatment -0.062 -0.0879 -0.19 -0.273 -0.284 -0.92 -0.385 -0.392831358249772 -1.20796136181578 -1.3393 -0.8745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L09 compound treatment 0.16 0.134 0.29 1.545 1.53 3.96 3.769 3.76116864175023 5.05691811404174 5.3736 0.8357 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L10 compound treatment 0.25 0.224 0.48 0.385 0.374 1.22 0.083 0.0751686417502279 0.231144517736576 1.1149 0.8386 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L12 compound treatment 0.739 0.713 1.54 0.0 -0.0107 -0.03 0.917 0.909168641750228 2.79570499540039 2.4816 0.7778 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L15 mock treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 0.556 0.548168641750228 1.68562546010466 1.0563 0.6153 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L16 mock treatment -0.261 -0.287 -0.62 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 -0.3817 -0.4876 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L17 compound treatment -0.042 -0.0679 -0.15 1.2 1.19 3.53 2.2 2.19216864175023 4.30497774765756 4.4384 0.7971 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L18 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2064 0.4126 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L19 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.083 0.0751686417502279 0.231144517736576 0.2519 0.7133 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L20 compound treatment 0.212 0.186 0.4 -0.182 -0.193 -0.63 -0.083 -0.0908313582497721 -0.27930756774567 -0.2913 -0.3667 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L21 compound treatment 0.885 0.859 1.85 4.091 4.08 5.45 7.545 7.53716864175023 5.82399963057382 7.5791 0.9255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L22 compound treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 0.091 0.0831686417502279 0.255744618241744 -0.2278 -0.3112 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 L24 mock treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2982 0.4242 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M02 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0045 -0.0078 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M03 compound treatment 4.042 4.02 3.59 6.5 6.49 6.0 10.909 10.9011686417502 6.14247823145163 9.0842 0.976 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M04 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.1282 -0.2254 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M05 compound treatment -0.261 -0.287 -0.62 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.1565 -0.2167 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M06 compound treatment 0.208 0.182 0.39 0.143 0.132 0.43 0.111 0.103168641750228 0.317244869504666 0.6581 0.9925 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M07 compound treatment -0.149 -0.175 -0.38 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3117 0.4032 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M08 compound treatment 0.192 0.166 0.36 0.222 0.211 0.69 -0.4 -0.407831358249772 -1.25408655026297 -0.1207 -0.0819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M09 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.8132 0.6614 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M14 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M15 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.417 0.409168641750228 1.25819871382736 0.9858 0.755 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M16 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4251 -0.8541 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M17 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M18 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M19 compound treatment -0.071 -0.0969 -0.21 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3629 -0.8101 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M20 compound treatment -0.054 -0.0799 -0.17 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1951 -0.2 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M21 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0066 0.0131 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 M24 compound treatment -0.13 -0.156 -0.34 1.818 1.81 4.23 5.25 5.24216864175023 5.45223887664584 5.3986 0.7811 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N03 compound treatment -0.071 -0.0969 -0.21 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2892 0.3736 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N04 compound treatment -0.04 -0.0659 -0.14 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.9032 0.725 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N05 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.239 -0.3171 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N06 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N07 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N08 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.5602 0.405 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N09 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N10 mock treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.713 -0.782 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N12 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2586 0.5086 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N15 compound treatment 0.375 0.349 0.75 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.8172 0.8018 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N16 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2248 0.7107 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N17 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.7152 -0.6752 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N18 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5657 0.9997 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N19 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4865 0.6499 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N20 compound treatment -0.034 -0.0599 -0.13 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1111 0.1408 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N21 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1387 -0.2662 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N22 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2817 0.7077 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 N24 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3939 0.5511 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O03 compound treatment 1.52 1.49 2.58 24.364 24.4 7.06 22.2 22.1921686417502 6.62183587147028 9.3875 0.9374 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O04 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.5062 0.7287 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O05 compound treatment 0.16 0.134 0.29 -0.2 -0.211 -0.68 0.5 0.492168641750228 1.51342475656848 0.6452 0.3826 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O06 compound treatment -0.062 -0.0879 -0.19 0.222 0.211 0.69 0.364 0.356168641750228 1.09522304798062 0.9195 0.7037 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O07 compound treatment 0.815 0.789 1.7 1.111 1.1 3.4 1.778 1.77016864175023 3.97677725046006 5.2392 0.9526 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O08 compound treatment 0.033 0.00706 0.02 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.2512 0.2771 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O09 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4707 0.5763 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O10 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2376 0.4509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O12 mock treatment -0.043 -0.0689 -0.15 -0.375 -0.386 -1.25 0.9 0.892168641750228 2.7434297818269 0.7742 0.2564 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O15 compound treatment 0.483 0.457 0.99 4.462 4.45 5.56 4.083 4.07516864175023 5.15731448469053 6.7582 0.8835 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O16 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7554 0.9262 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O17 compound treatment 0.222 0.196 0.42 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 1.2293 0.9399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O18 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1994 -0.6883 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O20 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.167 -0.174831358249772 -0.537608623049938 -0.5711 -0.8526 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O21 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4192 0.9367 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O22 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2674 0.586 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 O24 compound treatment -0.115 -0.141 -0.3 -0.2 -0.211 -0.68 -0.182 -0.189831358249772 -0.583733811497129 -0.9079 -0.9558 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P03 compound treatment 0.13 0.104 0.22 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.2664 0.7719 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P04 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2699 0.383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P05 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1603 0.4728 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P06 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0769 0.3912 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P07 compound treatment 0.13 0.104 0.22 0.4 0.389 1.27 1.182 1.17416864175023 3.32141925515245 2.7779 0.78 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P08 compound treatment 0.194 0.168 0.36 -0.2 -0.211 -0.68 -0.182 -0.189831358249772 -0.583733811497129 -0.5233 -0.5394 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P09 compound treatment -0.043 -0.0689 -0.15 0.182 0.171 0.56 0.182 0.174168641750228 0.535570761488036 0.545 0.6926 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P10 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.273 0.265168641750228 0.815396904734327 0.3394 0.3568 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P12 mock treatment 0.087 0.0611 0.13 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.1356 0.1489 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P15 compound treatment -0.097 -0.123 -0.27 2.9 2.89 4.97 2.0 1.99216864175023 4.1597956208628 5.1188 0.789 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P16 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1583 -0.7211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P17 compound treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 -0.118 -0.125831358249772 -0.386933007455782 -0.5157 -0.9405 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P18 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3587 0.7849 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P19 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P20 compound treatment -0.093 -0.119 -0.26 0.5 0.489 1.59 0.7 0.692168641750228 2.12842726919769 1.9993 0.7489 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P21 compound treatment -0.042 -0.0679 -0.15 0.2 0.189 0.62 0.1 0.0921686417502279 0.283419731310059 0.4344 0.6266 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P22 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.7943 0.7828 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2097 P24 compound treatment 0.208 0.182 0.39 -0.222 -0.233 -0.76 0.417 0.409168641750228 1.25819871382736 0.5163 0.3397 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A02 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A03 compound treatment -0.029 -0.0549 -0.12 0.083 0.0723 0.24 0.0 -0.0078313582497721 -0.0240815250045467 0.0535 0.2022 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A04 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.3408 -0.4114 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A05 compound treatment 0.208 0.182 0.39 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.224 -0.2628 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A06 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4299 0.576 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A08 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4784 -0.8625 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A09 compound treatment 0.815 0.789 1.7 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 1.3341 0.7601 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A12 compound treatment 0.069 0.0431 0.09 0.2 0.189 0.62 -0.071 -0.0788313582497721 -0.242407416987917 0.269 0.4027 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A14 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A15 compound treatment 0.222 0.196 0.42 0.182 0.171 0.56 0.385 0.377168641750228 1.15979831180669 1.2352 0.9121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.155 -0.3975 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A17 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4475 0.9447 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A18 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A19 compound treatment 0.0 -0.0259 -0.06 -0.333 -0.344 -1.12 -0.3 -0.307831358249772 -0.946585293948364 -1.2239 -0.8352 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A20 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0064 0.0152 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A21 compound treatment 0.217 0.191 0.41 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.5019 0.4637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 A24 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.909 0.901168641750228 2.77110489489522 1.7024 0.6093 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B03 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.364 0.7441 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B04 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.4632 0.3942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B05 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.6035 0.7964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B06 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B07 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B08 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.2446 -0.3231 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B09 compound treatment 0.087 0.0611 0.13 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5113 0.6476 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B10 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.1795 0.1774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B12 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.8826 0.8799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B15 compound treatment 0.091 0.0651 0.14 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.1159 0.8629 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B16 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0011 0.0022 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B17 compound treatment -0.066 -0.0919 -0.2 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.1759 0.1756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B18 compound treatment 0.091 0.0651 0.14 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.9963 0.8742 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B19 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B20 compound treatment 0.087 0.0611 0.13 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5113 0.6476 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B21 compound treatment -0.083 -0.109 -0.23 -0.062 -0.0727 -0.24 0.1 0.0921686417502279 0.283419731310059 -0.1084 -0.2478 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B22 compound treatment -0.154 -0.18 -0.39 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.1542 0.2539 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 B24 compound treatment 3.292 3.27 3.4 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 1.9305 0.5673 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C03 compound treatment 18.077 18.1 4.55 52.5 52.5 7.45 36.182 36.1741686417502 6.87833343379807 10.9005 0.9807 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C04 compound treatment -0.094 -0.12 -0.26 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.568 -0.989 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C05 compound treatment 0.083 0.0571 0.12 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.2435 0.3202 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C06 compound treatment -0.036 -0.0619 -0.13 1.111 1.1 3.4 -0.5 -0.507831358249772 -1.56158780657758 0.9824 0.2626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C07 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5862 -0.7398 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C08 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 -0.167 -0.174831358249772 -0.537608623049938 -0.1016 -0.1091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C09 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.2903 0.2653 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C10 compound treatment -0.097 -0.123 -0.27 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0254 -0.0687 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C12 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0877 -0.1798 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C15 mock treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.0406 0.0518 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C16 mock treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.299 0.73 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C17 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1997 0.279 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C18 compound treatment 0.263 0.237 0.51 -0.1 -0.111 -0.36 0.308 0.300168641750228 0.923022344444439 0.6202 0.5564 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C19 compound treatment 0.0 -0.0259 -0.06 -0.333 -0.344 -1.12 -0.1 -0.107831358249772 -0.331582781319152 -0.8688 -0.7446 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C20 compound treatment -0.053 -0.0789 -0.17 0.111 0.1 0.33 -0.154 -0.161831358249772 -0.49763345972904 -0.1973 -0.3187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.7883 0.689 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C22 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.167 0.159168641750228 0.489445573040845 0.4946 0.8389 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 C24 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.333 0.325168641750228 0.99989765852309 0.1083 0.0863 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D03 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5358 0.7377 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D04 compound treatment -0.217 -0.243 -0.52 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.524 -0.8241 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D05 compound treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0692 0.2122 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D06 compound treatment 0.057 0.0311 0.07 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.0141 0.0291 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D07 compound treatment -0.208 -0.234 -0.5 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5335 -0.8317 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D08 compound treatment -0.2 -0.226 -0.49 0.273 0.262 0.85 0.2 0.192168641750228 0.590920987624665 0.5523 0.4819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D09 compound treatment 0.79 0.764 1.65 3.4 3.39 5.2 0.333 0.325168641750228 0.99989765852309 4.5309 0.8169 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D10 compound treatment 0.154 0.128 0.28 0.034 0.0233 0.08 0.0 -0.0078313582497721 -0.0240815250045467 0.1893 0.6588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D12 mock treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.273 -0.280831358249772 -0.863559954743421 -0.2343 -0.2512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D15 mock treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.7335 -0.8598 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D16 mock treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2622 0.4835 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D17 compound treatment 0.083 0.0571 0.12 0.444 0.433 1.41 0.111 0.103168641750228 0.317244869504666 1.0675 0.7366 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D18 compound treatment 0.174 0.148 0.32 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7641 0.9304 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D19 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.6481 -0.8151 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D20 compound treatment -0.4 -0.426 -0.92 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 -0.209 -0.1913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D21 compound treatment -0.028 -0.0539 -0.12 1.6 1.59 4.02 0.889 0.881168641750228 2.7096046436323 3.8186 0.7874 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D22 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 D24 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.3627 -0.6697 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E02 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E03 compound treatment 7.432 7.41 4.06 14.143 14.1 6.7 35.222 35.2141686417502 6.86534738442857 10.1762 0.977 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E04 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2504 0.7103 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E05 compound treatment -0.045 -0.0709 -0.15 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5245 0.6229 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E06 compound treatment 0.097 0.0711 0.15 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.7584 0.6349 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E07 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.0012 -0.0023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E08 compound treatment 11.481 11.5 4.33 10.333 10.3 6.45 23.3 23.2921686417502 6.64940392168399 10.0594 0.984 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E09 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E12 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.1547 0.1533 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E14 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2321 -0.5635 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E15 compound treatment 0.304 0.278 0.6 0.3 0.289 0.94 0.125 0.117168641750228 0.36029504538871 1.0972 0.936 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E16 compound treatment -0.318 -0.344 -0.74 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.265 -0.3282 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E17 mock treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 -0.25 -0.257831358249772 -0.792834665791061 -0.3788 -0.4178 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E18 mock treatment 0.208 0.182 0.39 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.6619 0.7593 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E19 compound treatment 2.76 2.73 3.23 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 1.8615 0.5705 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E20 compound treatment 0.036 0.0101 0.02 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3337 0.5633 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E21 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 0.1568 0.2311 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 E24 compound treatment 0.217 0.191 0.41 -0.444 -0.455 -1.48 0.167 0.159168641750228 0.489445573040845 -0.333 -0.2068 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F03 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4336 0.5808 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F04 compound treatment 0.045 0.0191 0.04 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.624 -0.7419 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F05 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0308 0.0587 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F06 compound treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.247 0.359 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F07 compound treatment 2.087 2.06 2.94 2.4 2.39 4.68 4.667 4.65916864175023 5.3180186755792 7.4694 0.9738 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F08 compound treatment 0.0 -0.0259 -0.06 -0.065 -0.0757 -0.25 0.111 0.103168641750228 0.317244869504666 0.0088 0.0218 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F09 mock treatment 0.273 0.247 0.53 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.1581 -0.2022 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F10 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.7607 -0.7079 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F12 compound treatment -0.077 -0.103 -0.22 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3967 -0.8024 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F15 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3175 0.7456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F16 compound treatment -0.25 -0.276 -0.59 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.7828 -0.9756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F17 mock treatment -0.091 -0.117 -0.25 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 -0.1922 -0.3086 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F18 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2903 -0.5158 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F20 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F21 compound treatment 0.136 0.11 0.24 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1406 0.2455 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F22 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.216 0.2803 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 F24 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.7508 0.7718 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G03 mock treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.6157 0.6681 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G04 mock treatment 0.16 0.134 0.29 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.1423 0.2541 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G05 compound treatment 0.2 0.174 0.38 0.111 0.1 0.33 0.556 0.548168641750228 1.68562546010466 1.3782 0.7842 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G06 compound treatment 0.867 0.841 1.81 0.167 0.156 0.51 -0.035 -0.0428313582497721 -0.131706964714659 1.2642 0.6697 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G07 compound treatment -0.133 -0.159 -0.34 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.0759 0.0841 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G08 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 0.154 0.146168641750228 0.449470409719946 -0.104 -0.1393 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G09 compound treatment -0.24 -0.266 -0.57 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5733 -0.8226 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.6268 0.7123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G12 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.048 0.1642 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G15 compound treatment 0.185 0.159 0.34 -0.25 -0.261 -0.85 -0.125 -0.132831358249772 -0.408458095397804 -0.5271 -0.5264 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G16 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.5264 0.9994 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G17 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3052 -0.647 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G18 compound treatment 0.236 0.21 0.45 28.0 28.0 7.14 9.151 9.14316864175023 5.9976347320271 7.8437 0.8405 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G19 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G20 mock treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 2.0E-4 7.0E-4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G21 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4302 -0.8389 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G22 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 G24 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.0888 -0.1121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H03 mock treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H04 mock treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6148 -0.9943 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H05 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H06 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3118 0.6142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H07 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.238 0.6896 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H08 compound treatment -0.16 -0.186 -0.4 0.4 0.389 1.27 0.071 0.0631686417502279 0.194244366978823 0.6115 0.4557 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H09 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 -0.071 -0.0788313582497721 -0.242407416987917 -0.3354 -0.8595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H10 compound treatment 0.034 0.00806 0.02 0.5 0.489 1.59 0.667 0.659168641750228 2.02695185461387 2.0988 0.8145 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H12 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 0.167 0.159168641750228 0.489445573040845 0.4976 0.5527 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H15 compound treatment 0.2 0.174 0.38 1.6 1.59 4.02 0.556 0.548168641750228 1.68562546010466 3.5112 0.8024 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H16 compound treatment 0.025 -9.41E-4 0.0 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2435 -0.6143 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H17 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.193 0.3053 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H18 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4217 0.4103 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H19 mock treatment -0.033 -0.0589 -0.13 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.6707 -0.8799 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H20 mock treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 -0.071 -0.0788313582497721 -0.242407416987917 -0.5154 -0.7086 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H21 compound treatment 0.0 -0.0259 -0.06 0.182 0.171 0.56 0.091 0.0831686417502279 0.255744618241744 0.4369 0.71 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H22 compound treatment 0.107 0.0811 0.17 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.2378 0.7545 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 H24 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.6011 0.8176 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I02 compound treatment 0.125 0.0991 0.21 0.182 0.171 0.56 0.5 0.492168641750228 1.51342475656848 1.3187 0.8106 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I03 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I04 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1123 -0.7901 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I05 mock treatment 0.318 0.292 0.63 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.0563 -0.0692 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I06 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.1058 -0.1852 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I07 compound treatment 0.02 -0.00594 -0.01 -0.667 -0.678 -2.2 -0.222 -0.229831358249772 -0.706734314022971 -1.6874 -0.7293 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I08 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3411 0.5753 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I09 compound treatment 0.0 -0.0259 -0.06 1.125 1.11 3.42 0.333 0.325168641750228 0.99989765852309 2.5185 0.7071 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I12 compound treatment 0.174 0.148 0.32 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.2196 -0.3707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I14 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0384 -0.0813 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I15 compound treatment 0.0 -0.0259 -0.06 0.556 0.545 1.77 0.111 0.103168641750228 0.317244869504666 1.1744 0.6518 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I16 compound treatment 0.182 0.156 0.34 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7741 0.9347 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I17 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6185 0.8167 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I18 compound treatment -0.108 -0.134 -0.29 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3884 -0.8406 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I19 compound treatment -0.348 -0.374 -0.81 -0.25 -0.261 -0.85 0.545 0.537168641750228 1.65180032191005 -0.0011 -5.0E-4 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I20 compound treatment -0.038 -0.0639 -0.14 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.6582 0.7181 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I21 mock treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.4802 0.4824 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 I24 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J03 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0583 0.1145 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J05 mock treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.7025 0.7793 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J06 mock treatment 0.182 0.156 0.34 0.2 0.189 0.62 -0.167 -0.174831358249772 -0.537608623049938 0.2392 0.2707 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J07 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5495 0.813 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J08 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.1756 -0.3226 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J09 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3839 0.581 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J10 compound treatment 0.19 0.164 0.35 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5644 0.7542 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J12 compound treatment 0.033 0.00706 0.02 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.685 0.5677 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J15 compound treatment -0.217 -0.243 -0.52 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.5106 0.4166 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J16 compound treatment 0.042 0.0161 0.03 0.2 0.189 0.62 0.333 0.325168641750228 0.99989765852309 0.9526 0.811 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J17 compound treatment 0.067 0.0411 0.09 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6835 0.8089 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J18 compound treatment -0.091 -0.117 -0.25 0.4 0.389 1.27 -0.143 -0.150831358249772 -0.463808321534433 0.3174 0.2315 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J19 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4275 0.6383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J20 compound treatment 2.971 2.95 3.3 3.556 3.55 5.26 9.273 9.26516864175023 6.00897760953014 8.4149 0.9735 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J21 mock treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.5319 -0.9308 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J22 mock treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3306 -0.7782 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 J24 compound treatment 1.4 1.37 2.49 0.875 0.864 2.81 3.0 2.99216864175023 4.75376166049021 5.8034 0.9582 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K03 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 1.111 1.10316864175023 3.22100916775471 1.625 0.4998 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K04 compound treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -1.0326 -0.9516 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K05 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2278 0.2923 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K06 compound treatment 0.042 0.0161 0.03 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.5288 0.8021 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K07 mock treatment -0.087 -0.113 -0.24 0.333 0.322 1.05 0.083 0.0751686417502279 0.231144517736576 0.5979 0.5433 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K08 mock treatment -0.036 -0.0619 -0.13 0.222 0.211 0.69 -0.364 -0.371831358249772 -1.14338609798971 -0.3406 -0.254 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K09 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.154 0.146168641750228 0.449470409719946 -0.051 -0.0828 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K12 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 1.182 1.17416864175023 3.32141925515245 1.6047 0.4793 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K15 mock treatment -0.031 -0.0569 -0.12 0.091 0.0803 0.26 -0.111 -0.118831358249772 -0.365407919513759 -0.1311 -0.2815 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K16 mock treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0769 0.3912 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K18 compound treatment -0.088 -0.114 -0.25 -0.1 -0.111 -0.36 0.091 0.0831686417502279 0.255744618241744 -0.2019 -0.3997 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K19 compound treatment -0.125 -0.151 -0.33 -0.091 -0.102 -0.33 0.1 0.0921686417502279 0.283419731310059 -0.2151 -0.3957 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K20 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.0498 -0.1256 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K21 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.5394 -0.9784 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K22 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.1665 -0.3372 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 K24 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.2402 -0.3185 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L03 compound treatment 0.08 0.0541 0.12 0.167 0.156 0.51 0.0 -0.0078313582497721 -0.0240815250045467 0.3468 0.6644 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L04 compound treatment -0.061 -0.0869 -0.19 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3505 -0.7995 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L05 compound treatment 6.808 6.78 4.0 -0.125 -0.136 -0.44 1.579 1.57116864175023 3.78869389003288 4.2438 0.7675 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L06 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3702 0.7627 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L07 mock treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1827 0.4838 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L08 mock treatment 0.077 0.0511 0.11 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.1487 -0.195 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L09 compound treatment 0.12 0.0941 0.2 0.2 0.189 0.62 -0.091 -0.0988313582497721 -0.303907668250838 0.297 0.4149 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L10 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L12 compound treatment 0.64 0.614 1.32 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.8777 0.6529 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L15 mock treatment -0.187 -0.213 -0.46 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.6837 -0.9934 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L16 mock treatment -0.025 -0.0509 -0.11 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1282 -0.2569 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L17 compound treatment 0.115 0.0891 0.19 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0656 0.121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L18 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.625 0.617168641750228 1.89780132696174 0.6267 0.3066 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L19 compound treatment 0.2 0.174 0.38 0.111 0.1 0.33 -0.357 -0.364831358249772 -1.12186101004769 -0.2427 -0.1978 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L20 compound treatment 0.148 0.122 0.26 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.8781 0.8551 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L21 compound treatment 0.034 0.00806 0.02 0.364 0.353 1.15 0.308 0.300168641750228 0.923022344444439 1.2061 0.8184 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L22 compound treatment 0.276 0.25 0.54 0.182 0.171 0.56 -0.077 -0.0848313582497721 -0.260857492366793 0.4822 0.5896 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 L24 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.1636 -0.2675 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.3017 -0.3512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M03 compound treatment 0.75 0.724 1.56 0.889 0.878 2.86 1.111 1.10316864175023 3.22100916775471 4.4095 0.963 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M04 compound treatment 0.174 0.148 0.32 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.9612 0.9575 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M05 compound treatment 0.481 0.455 0.98 0.667 0.656 2.13 0.5 0.492168641750228 1.51342475656848 2.6721 0.9564 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M07 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.5514 -0.9319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M08 compound treatment -0.068 -0.0939 -0.2 0.333 0.322 1.05 0.3 0.292168641750228 0.898422243939271 1.0068 0.7217 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M09 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.273 -0.280831358249772 -0.863559954743421 -0.707 -0.7438 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M12 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2146 0.6903 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M14 mock treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6001 0.7126 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M15 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M16 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2417 0.6961 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M17 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0781 0.1419 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M18 compound treatment -0.037 -0.0629 -0.14 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.1794 0.2095 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M20 compound treatment 6.083 6.06 3.92 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 2.4079 0.6123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M21 compound treatment -0.13 -0.156 -0.34 -0.333 -0.344 -1.12 -0.1 -0.107831358249772 -0.331582781319152 -1.0306 -0.8496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 M24 compound treatment -0.217 -0.243 -0.52 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.7062 -0.9764 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N03 compound treatment 0.048 0.0221 0.05 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2019 0.6108 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N04 compound treatment -0.04 -0.0659 -0.14 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.6557 0.7149 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N05 compound treatment 0.073 0.0471 0.1 -0.25 -0.261 -0.85 0.222 0.214168641750228 0.658571264013878 -0.0505 -0.0468 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N06 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.071 0.0631686417502279 0.194244366978823 0.4765 0.6654 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N07 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4542 0.5718 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N08 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N09 mock treatment 0.045 0.0191 0.04 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.2975 0.3557 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N10 mock treatment -0.174 -0.2 -0.43 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.4033 -0.4712 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N12 compound treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3377 0.7646 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N15 compound treatment 0.038 0.0121 0.03 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.5442 0.5781 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N16 compound treatment 0.292 0.266 0.57 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.4849 0.7537 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N17 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N18 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.2 0.192168641750228 0.590920987624665 0.4596 0.7088 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N19 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5862 -0.7398 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N20 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.9366 0.8277 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N21 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.003 0.008 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N22 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.622 0.673 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 N24 compound treatment 0.077 0.0511 0.11 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.2847 0.375 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O03 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.2446 -0.3231 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O04 compound treatment 0.125 0.0991 0.21 0.143 0.132 0.43 0.0 -0.0078313582497721 -0.0240815250045467 0.3578 0.744 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O05 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.091 0.0831686417502279 0.255744618241744 0.4707 0.7038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O06 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3296 -0.8426 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O07 compound treatment 0.179 0.153 0.33 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0518 -0.1004 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O08 compound treatment 0.034 0.00806 0.02 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.362 0.837 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O09 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 -0.067 -0.0748313582497721 -0.230107366735333 0.1577 0.3455 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O12 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.008 0.0216 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O15 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0756 -0.1608 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O16 compound treatment -0.182 -0.208 -0.45 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.1051 -0.1965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O17 compound treatment 0.042 0.0161 0.03 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.5288 0.8021 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O18 compound treatment -0.051 -0.0769 -0.17 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4528 -0.745 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O19 compound treatment -0.038 -0.0639 -0.14 1.444 1.43 3.85 0.182 0.174168641750228 0.535570761488036 2.4504 0.6306 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O20 compound treatment -0.147 -0.173 -0.37 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1675 0.2142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O21 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.231 0.223168641750228 0.686246377082193 0.4056 0.4543 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O22 compound treatment 0.174 0.148 0.32 -0.25 -0.261 -0.85 0.6 0.592168641750228 1.82092601288309 0.7463 0.367 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 O24 compound treatment -0.043 -0.0689 -0.15 -0.25 -0.261 -0.85 0.333 0.325168641750228 0.99989765852309 0.0022 0.0017 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P03 compound treatment 0.879 0.853 1.84 2.267 2.26 4.59 2.3 2.29216864175023 4.37162522431469 6.2377 0.9448 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P04 compound treatment -0.113 -0.139 -0.3 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.1338 -0.2365 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P05 compound treatment 0.6 0.574 1.24 0.889 0.878 2.86 1.333 1.32516864175023 3.51624577099776 4.3932 0.9356 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P06 compound treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.8442 0.8804 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P07 compound treatment 0.015 -0.0109 -0.02 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0476 -0.983 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P08 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.2 0.192168641750228 0.590920987624665 0.1011 0.1457 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P09 compound treatment 0.148 0.122 0.26 0.7 0.689 2.24 0.583 0.575168641750228 1.7686507993096 2.4669 0.8605 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P10 compound treatment 0.192 0.166 0.36 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 1.1221 0.9458 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P12 mock treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 -0.091 -0.0988313582497721 -0.303907668250838 -0.5947 -0.729 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P15 compound treatment 0.083 0.0571 0.12 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.7972 0.797 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P16 compound treatment -0.083 -0.109 -0.23 0.2 0.189 0.62 0.2 0.192168641750228 0.590920987624665 0.5609 0.6338 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P17 compound treatment 0.074 0.0481 0.1 0.333 0.322 1.05 0.444 0.436168641750228 1.3412240530323 1.4392 0.844 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P18 compound treatment 0.074 0.0481 0.1 0.2 0.189 0.62 0.333 0.325168641750228 0.99989765852309 0.9925 0.842 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.231 0.223168641750228 0.686246377082193 0.5522 0.7248 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P20 compound treatment 0.346 0.32 0.69 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.9072 0.9512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P21 compound treatment 0.242 0.216 0.47 0.8 0.789 2.57 1.0 0.992168641750228 3.05093103814151 3.5119 0.875 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P22 compound treatment 0.37 0.344 0.74 0.4 0.389 1.27 0.364 0.356168641750228 1.09522304798062 1.7913 0.9785 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2098 P24 compound treatment -0.194 -0.22 -0.47 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.4954 -0.8316 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A02 mock treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2416 -0.3888 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A03 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.753 0.7781 3076292 SMP2_000001 C[C@H](CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 170 SMP2_000002 CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A05 compound treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.6266 0.7785 3076293 SMP2_000003 CN(C)CC/C=C/1\c2ccccc2CC(O)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A06 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.7515 0.7119 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A07 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0484 0.0958 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A08 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 0.8025 0.6382 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A09 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4261 -0.7707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A12 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4897 0.7375 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A14 compound treatment -0.043 -0.0689 -0.15 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.5053 0.4773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A15 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6981 0.9085 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A16 compound treatment -0.046 -0.0719 -0.16 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.3331 0.6163 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A17 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6445 0.8633 706 SMP2_000015 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A18 compound treatment -0.056 -0.0819 -0.18 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2695 0.5521 1098997 SMP2_000016 CCC1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A19 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 1001956 SMP2_000017 CC(C)C1N(C)c2cccc3[nH]cc(CC(CO)NC1=O)c23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A20 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.55 0.5712 1912779 SMP2_000018 CC(NC(=O)c1ccccc1/N=C/c2c(O)ccc3ccccc23)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A21 compound treatment 0.08 0.0541 0.12 0.333 0.322 1.05 1.3 1.29216864175023 3.47566957487543 2.679 0.7376 230 SMP2_000019 CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 A24 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5507 0.8147 3199284 SMP2_000022 C/C(=C/CNc1ncnc2[nH]cnc12)/CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B03 compound treatment 0.083 0.0571 0.12 0.333 0.322 1.05 -0.111 -0.118831358249772 -0.365407919513759 0.4651 0.4165 1001866 SMP2_000023 NC(CCCNC(=N)N)C(=O)CC(Cc1ccccc1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B04 compound treatment 0.148 0.122 0.26 -0.182 -0.193 -0.63 0.5 0.492168641750228 1.51342475656848 0.6641 0.4003 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B05 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2622 0.4835 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B06 compound treatment -0.062 -0.0879 -0.19 0.083 0.0723 0.24 -0.118 -0.125831358249772 -0.386933007455782 -0.1971 -0.4015 3076300 SMP2_000026 CC1(C)C(O)C2(C)CCC1C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B07 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B08 compound treatment -0.136 -0.162 -0.35 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.1979 -0.3155 3076301 SMP2_000028 Cn1cc(C[C@@H](N)C(=O)O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B09 compound treatment 0.0 -0.0259 -0.06 0.625 0.614 2.0 -0.083 -0.0908313582497721 -0.27930756774567 0.9595 0.4756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B10 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5796 0.637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B12 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.191 -0.3365 3076303 SMP2_000032 CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B15 compound treatment 0.318 0.292 0.63 0.818 0.807 2.62 -0.2 -0.207831358249772 -0.639084037633758 1.5099 0.5444 277 SMP2_000035 OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B16 compound treatment 0.033 0.00706 0.02 0.167 0.156 0.51 0.143 0.135168641750228 0.415645271525339 0.5422 0.8256 3076306 SMP2_000036 CC(=O)c1ccc(cc1O)N2CCOCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B17 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 -0.625 -0.632831358249772 -1.94596437697083 -1.1168 -0.559 2095622 SMP2_000037 CC(=CCC/C(=C/CC/C(=C/Cc1c(O)c2ccccc2oc1=O)/C)/C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B18 compound treatment 0.259 0.233 0.5 0.25 0.239 0.78 0.118 0.110168641750228 0.338769957446688 0.9349 0.948 1670 SMP2_000038 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B19 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.258 0.2624 2090 SMP2_000039 CCOC(=O)C(C#N)C1C(=C(N)Oc2ccc(Br)cc12)C(=O)OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B20 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3994 -0.8572 1096696 SMP2_000040 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B21 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2158 0.2639 3199380 SMP2_000041 NC1=NC(=O)/C(=C\2/CCNC(=O)c3[nH]c(Br)cc23)/N1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B22 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.2016 0.2509 2137 SMP2_000042 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 B24 compound treatment -0.031 -0.0569 -0.12 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2811 0.6257 907437 SMP2_000044 CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C03 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5358 0.7377 907417 SMP2_000045 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C04 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.333 0.325168641750228 0.99989765852309 1.0881 0.7919 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C05 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3847 0.6389 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C06 compound treatment -0.05 -0.0759 -0.16 -0.571 -0.582 -1.89 -0.786 -0.793831358249772 -2.44104139963735 -2.5957 -0.8394 3104900 SMP2_000048 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C07 compound treatment 0.13 0.104 0.22 0.1 0.0893 0.29 0.067 0.0591686417502279 0.181944316726239 0.4022 0.982 907313 SMP2_000049 Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C42OC(=O)c5ccccc54)c1I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C08 compound treatment 0.091 0.0651 0.14 -0.222 -0.233 -0.76 -0.083 -0.0908313582497721 -0.27930756774567 -0.517 -0.6317 3076308 SMP2_000050 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C09 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4184 0.5115 1002910 SMP2_000051 OC(C(O)C(=O)O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C10 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0393 0.1311 453 SMP2_000052 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C12 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.9377 0.8079 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C15 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2017 -0.5566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C16 compound treatment 0.0 -0.0259 -0.06 -0.091 -0.102 -0.33 0.222 0.214168641750228 0.658571264013878 0.1571 0.2126 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C17 compound treatment 0.038 0.0121 0.03 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.9612 0.7988 1448 SMP2_000059 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C18 compound treatment 0.652 0.626 1.35 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 1.2881 0.8577 31 SMP2_000060 CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C19 compound treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 0.5 0.492168641750228 1.51342475656848 0.4983 0.2999 95 SMP2_000061 CCCCCC(O)/C=C/C=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C20 compound treatment 3.0 2.97 3.31 3.333 3.32 5.17 2.154 2.14616864175023 4.27305112926677 7.366 0.9844 2065223 SMP2_000062 CN(C)c1ccc(cc1)C(O)(c2ccccc2)c3ccc(cc3)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C21 compound treatment 0.217 0.191 0.41 -0.1 -0.111 -0.36 0.077 0.0691686417502279 0.2126944423577 0.1529 0.2605 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C22 compound treatment 0.043 0.0171 0.04 0.3 0.289 0.94 0.364 0.356168641750228 1.09522304798062 1.1966 0.8286 2041 SMP2_000064 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 C24 compound treatment -0.045 -0.0709 -0.15 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.347 0.4374 907566 SMP2_000066 C/C(=C\CNc1ncnc2n(cnc12)C3OC(CO)[C@@H](O)[C@H]3O)/CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D03 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4835 0.6975 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D04 compound treatment -0.03 -0.0559 -0.12 0.3 0.289 0.94 0.2 0.192168641750228 0.590920987624665 0.8146 0.729 907555 SMP2_000068 CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C43CO4)[C@@]2(CO)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D05 compound treatment 0.103 0.0771 0.17 0.333 0.322 1.05 0.5 0.492168641750228 1.51342475656848 1.5747 0.852 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D06 compound treatment -0.154 -0.18 -0.39 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.3195 -0.3086 852250 SMP2_000070 C1CCC(NC1)c2cccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D07 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.3221 0.4622 3076314 SMP2_000071 O[C@@H]1C=CC(Br)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D08 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.1046 0.39 3076315 SMP2_000072 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(I)c(O)nc2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D09 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.417 0.409168641750228 1.25819871382736 0.8449 0.6569 3199389 SMP2_000073 CCCCCCCc1c(C)c(O)cc2c3ccccc3[nH]c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D10 compound treatment -0.214 -0.24 -0.52 0.2 0.189 0.62 0.167 0.159168641750228 0.489445573040845 0.3393 0.3605 3199390 SMP2_000074 COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D12 compound treatment 0.222 0.196 0.42 0.222 0.211 0.69 0.083 0.0751686417502279 0.231144517736576 0.7741 0.9226 2085117 SMP2_000076 COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D15 compound treatment 0.25 0.224 0.48 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.2543 0.3736 751 SMP2_000079 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D16 compound treatment -0.038 -0.0639 -0.14 0.091 0.0803 0.26 0.2 0.192168641750228 0.590920987624665 0.4124 0.6242 3076316 SMP2_000080 Oc1cc(ccc1C(=O)c2ccccc2)N3CCOCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D17 compound treatment 0.069 0.0431 0.09 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1579 -0.4562 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D18 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.091 0.0831686417502279 0.255744618241744 0.4707 0.7038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D19 compound treatment 0.292 0.266 0.57 0.5 0.489 1.59 0.091 0.0831686417502279 0.255744618241744 1.3973 0.817 610 SMP2_000083 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D20 compound treatment 0.04 0.0141 0.03 0.182 0.171 0.56 0.083 0.0751686417502279 0.231144517736576 0.4725 0.7826 3076318 SMP2_000084 Oc1nccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D21 compound treatment 0.5 0.474 1.02 0.0 -0.0107 -0.03 -0.286 -0.293831358249772 -0.903535118064319 0.0484 0.0354 616 SMP2_000085 COc1cc(O)c2c(=O)c(OC)c3CC(C)C(C(=O)C)c4c(OC)c(=O)c5c(O)cc(OC)c6c1c2c3c4c56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D22 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 -0.312 -0.319831358249772 -0.983485444706117 -0.4493 -0.4409 1096695 SMP2_000086 Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 D24 compound treatment -0.115 -0.141 -0.3 -0.222 -0.233 -0.76 -0.25 -0.257831358249772 -0.792834665791061 -1.0699 -0.9409 3076319 SMP2_000088 Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E02 mock treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2969 0.4222 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E03 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0756 -0.1608 445 SMP2_000089 NC(=O)c1cccc(N)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E04 compound treatment 0.273 0.247 0.53 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.7038 0.9762 1057045 SMP2_000090 COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E05 compound treatment 0.136 0.11 0.24 0.5 0.489 1.59 0.5 0.492168641750228 1.51342475656848 1.9292 0.8735 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E06 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.119 -0.2643 2180 SMP2_000092 COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c4ncn(C(C)C)c4n2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E07 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6001 0.7126 1020463 SMP2_000093 Oc1cc2ccc(=O)oc2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E08 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.406 -0.5362 3076699 SMP2_000094 CN1CCC[C@H]1CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E09 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3544 -0.7603 1694 SMP2_000095 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E12 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.2594 -0.4694 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E14 compound treatment 0.0 -0.0259 -0.06 0.889 0.878 2.86 0.5 0.492168641750228 1.51342475656848 2.4901 0.7704 267 SMP2_000100 CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E15 compound treatment -0.176 -0.202 -0.44 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6907 -0.9974 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E16 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4243 -0.7871 1000121 SMP2_000102 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E17 compound treatment 1.042 1.02 2.15 1.0 0.989 3.22 1.0 0.992168641750228 3.05093103814151 4.8581 0.9863 1599897 SMP2_000103 O=c1n2CCc3c([nH]c4ccccc34)-c2nc5ccccc15 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E18 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E19 compound treatment 0.208 0.182 0.39 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.5492 0.473 1001870 SMP2_000105 C/C(=C/C(=O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E20 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1868 0.5807 296 SMP2_000106 Nc1ncnc2N(=CNc21)C3CCCO3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E21 compound treatment -0.292 -0.318 -0.69 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.4297 -0.6257 600 SMP2_000107 COC(=O)/C=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 E24 compound treatment -0.25 -0.276 -0.59 0.333 0.322 1.05 0.083 0.0751686417502279 0.231144517736576 0.395 0.3219 3199491 SMP2_000110 C/C=C/C1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F03 compound treatment 0.043 0.0171 0.04 0.3 0.289 0.94 -0.125 -0.132831358249772 -0.408458095397804 0.3285 0.3201 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F04 compound treatment 0.432 0.406 0.88 0.444 0.433 1.41 0.889 0.881168641750228 2.7096046436323 2.8832 0.9075 3076760 SMP2_000112 COc1cc(O)c2c3oc4cc(O)c(O)cc4c3c(=O)oc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F05 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.1125 -0.1387 328 SMP2_000113 C/C=C(/C)\C=C\1/CN=C2N(CCC2(O)C1=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F06 compound treatment -0.083 -0.109 -0.23 -0.056 -0.0667 -0.22 0.111 0.103168641750228 0.317244869504666 -0.0776 -0.1723 3076761 SMP2_000114 CNCC/C=C/1\c2ccccc2CC(O)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F07 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.308 -0.3883 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F08 compound treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0743 -0.1338 1046629 SMP2_000116 Nc1cc2c3ccccc3ccc2c4ccccc14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F09 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.6402 -0.9908 1037664 SMP2_000117 CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F10 compound treatment 0.13 0.104 0.22 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.3347 0.421 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F12 compound treatment -0.04 -0.0659 -0.14 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.8641 0.7133 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F15 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 1.0E-4 2.0E-4 3199495 SMP2_000123 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F16 compound treatment -0.036 -0.0619 -0.13 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2944 0.6208 3076763 SMP2_000124 Oc1ccc2c(Oc3cc(O)ccc3C42OC(=O)c5ccc(Nc6nc(Cl)nc(Cl)n6)cc54)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F17 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2168 -0.3649 1433 SMP2_000125 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F18 compound treatment -0.083 -0.109 -0.23 -0.042 -0.0527 -0.17 0.2 0.192168641750228 0.590920987624665 0.1067 0.162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F19 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0197 -0.042 3000453 SMP2_000127 C[C@@H]1CC2OC(=O)C(=C)C2[C@H](O)[C@@]3(C)[C@H]1C=CC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F20 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2146 0.6903 3060680 SMP2_000128 Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F21 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.6 0.592168641750228 1.82092601288309 1.4415 0.7654 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F22 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.701 0.7198 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 F24 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.622 0.673 288 SMP2_000132 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G03 compound treatment 0.08 0.0541 0.12 0.2 0.189 0.62 0.2 0.192168641750228 0.590920987624665 0.7638 0.887 2407 SMP2_000133 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G04 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0302 -0.0595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G05 compound treatment 0.2 0.174 0.38 -0.2 -0.211 -0.68 0.091 0.0831686417502279 0.255744618241744 -0.0311 -0.0379 1978 SMP2_000135 OC(=O)/C=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3076766 SMP2_000136 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G07 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 0.444 0.436168641750228 1.3412240530323 1.2448 0.8026 1117 SMP2_000137 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G08 compound treatment 0.304 0.278 0.6 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.5468 0.7748 313 SMP2_000138 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G09 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2207 0.5899 3076819 SMP2_000139 COCC(=O)c1ncn-2c1[C@@H]3CCNC3C(=O)c4cc(OC)ccc42 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G10 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3094 0.6044 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G12 compound treatment -0.055 -0.0809 -0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1347 -0.7502 3076821 SMP2_000142 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G15 compound treatment -0.108 -0.134 -0.29 0.143 0.132 0.43 -0.111 -0.118831358249772 -0.365407919513759 -0.1293 -0.204 942 SMP2_000145 OC(=O)c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G16 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2939 0.7242 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G17 compound treatment 6.385 6.36 3.96 6.0 5.99 5.91 4.778 4.77016864175023 5.34536471194369 8.7853 0.9871 1011013 SMP2_000147 Nc1ccc2nc3ccc(N)cc3[s+]c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G18 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.5 0.492168641750228 1.51342475656848 0.6659 0.43 3076824 SMP2_000148 NC(=O)OCC1N=C(N)N2CCC(O)(O)C32NC(=NC13)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G19 compound treatment -0.043 -0.0689 -0.15 0.375 0.364 1.18 0.091 0.0831686417502279 0.255744618241744 0.7457 0.6108 3199593 SMP2_000149 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G20 compound treatment 0.125 0.0991 0.21 -0.1 -0.111 -0.36 -0.2 -0.207831358249772 -0.639084037633758 -0.4534 -0.5936 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G21 compound treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.0101 -0.0185 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G22 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1305 -0.3608 3076825 SMP2_000152 NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 G24 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 -0.084 -0.0918313582497721 -0.282382580308816 0.2009 0.3805 3 SMP2_000154 Oc1ccc(/C=C(\C#N)/C(=O)NCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H03 compound treatment -0.115 -0.141 -0.3 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3971 -0.842 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H04 compound treatment 0.217 0.191 0.41 -0.2 -0.211 -0.68 -0.4 -0.407831358249772 -1.25408655026297 -0.8817 -0.5929 1303231 SMP2_000156 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H05 compound treatment -0.087 -0.113 -0.24 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5593 -0.9852 3076826 SMP2_000157 Nc1ccccc1NC(=O)CCCCCCC(=O)Nc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 3076827 SMP2_000158 OC[C@H]1CC2CCN1CC2C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3199596 SMP2_000159 OC(=O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(c3)C(=O)O)c(Br)c2)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H08 compound treatment 0.321 0.295 0.64 0.444 0.433 1.41 0.333 0.325168641750228 0.99989765852309 1.7579 0.9549 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H09 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.8498 0.7577 3069011 SMP2_000161 NCCC(=O)NCCc1c[nH]cn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H10 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.283 0.7239 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1000068 SMP2_000164 CC1=C(N2[C@H](SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H15 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1944 -0.6915 907301 SMP2_000167 CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H16 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0533 0.1052 3076266 SMP2_000168 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H17 compound treatment -0.097 -0.123 -0.27 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.9978 -0.9337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H18 compound treatment 0.036 0.0101 0.02 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.7781 0.7397 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H19 compound treatment -0.09 -0.116 -0.25 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1768 0.2752 2334 SMP2_000171 C/C(=C\1/C(=O)NC(Cc2ccccc2)C1=O)/Nc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H20 compound treatment 0.207 0.181 0.39 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6081 0.7692 2109 SMP2_000172 OCc1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H21 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.4844 -0.6738 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H22 compound treatment -0.095 -0.121 -0.26 0.1 0.0893 0.29 1.8 1.79216864175023 3.99608081189188 2.3243 0.5789 1260 SMP2_000174 N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 H24 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 1.6 1.59216864175023 3.80977132322843 2.4379 0.6368 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I02 mock treatment -0.038 -0.0639 -0.14 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.9056 0.7272 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I03 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1919 0.5843 3076271 SMP2_000177 OC(=O)/C=C/c1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I04 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 -0.333 -0.340831358249772 -1.04806070853218 -0.7525 -0.6665 3199602 SMP2_000178 C/C(=C\CCC1=CC(=O)OC1O)/CC/C=C(\C)/CCC2=C(C)CCCC2(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I05 compound treatment 1.714 1.69 2.72 2.091 2.08 4.46 0.895 0.887168641750228 2.72805471901117 5.7218 0.9705 1135 SMP2_000179 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I06 compound treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.4005 0.5314 252 SMP2_000180 CCCCCCOC(=O)[C@]1(O)C[C@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I07 compound treatment 0.087 0.0611 0.13 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.6243 -0.6696 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0091 -0.0182 3199603 SMP2_000182 CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I09 compound treatment 0.875 0.849 1.83 1.222 1.21 3.56 10.7 10.6921686417502 6.12711863439306 6.6498 0.9086 2129 SMP2_000183 OCC(O)C1OC(=O)C(=C1O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I12 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5246 -0.7695 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I14 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1927 0.4881 3076274 SMP2_000187 Oc1ccc(cc1)C2COc3cc(O)ccc3C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I15 compound treatment 0.043 0.0171 0.04 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0221 -0.0471 2288 SMP2_000188 CC(=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I16 compound treatment 0.042 0.0161 0.03 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0233 -0.0498 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I17 compound treatment 2.314 2.29 3.05 2.273 2.26 4.6 1.0 0.992168641750228 3.05093103814151 6.1751 0.9797 1025605 SMP2_000190 OCCN(CCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I18 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.5717 -0.6723 3060146 SMP2_000191 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(F)cc3)c4ccncc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I19 compound treatment 0.074 0.0481 0.1 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.5375 -0.7085 1874 SMP2_000192 Oc1cccc2c(O)nccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I20 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0185 -0.0413 1080610 SMP2_000193 COc1ccc(O)c2c(=O)c3c(OC)cc4OC5OC=CC5c4c3oc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I21 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4167 0.4047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 I24 compound treatment -0.228 -0.254 -0.55 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5584 -0.8262 325 SMP2_000197 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J03 compound treatment -0.048 -0.0739 -0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.126 -0.7639 3076170 SMP2_000198 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J04 compound treatment 0.208 0.182 0.39 -0.026 -0.0367 -0.12 0.111 0.103168641750228 0.317244869504666 0.3409 0.6574 677 SMP2_000199 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J05 compound treatment 0.32 0.294 0.63 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.1237 0.1655 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J06 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1731 0.225 414 SMP2_000201 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J07 compound treatment 0.087 0.0611 0.13 0.222 0.211 0.69 -0.333 -0.340831358249772 -1.04806070853218 -0.1324 -0.1051 1972 SMP2_000202 COC(=O)/C(=C\Nc1ccc(Oc2ccccc2OC(C)C)nc1)/NC(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J08 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0615 0.1929 3189311 SMP2_000203 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J09 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5443 0.4433 2109607 SMP2_000204 CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(=O)O)c2c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J10 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3067 0.5705 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J12 compound treatment 0.522 0.496 1.07 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 1.3553 0.9668 874122 SMP2_000207 COc1c(O)c2c(=O)cc3OCOc4cc(O)c5c(=O)c(OC)c(CC(C)O)c6c(c1CC(C)O)c2c3c4c56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J15 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.119 -0.2643 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J16 compound treatment -0.038 -0.0639 -0.14 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3012 -0.7803 599 SMP2_000211 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J17 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 162 SMP2_000212 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J18 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 3076285 SMP2_000213 CN1C(=O)/C(=C/2\Nc3ccccc3\C2=N\O)/c4ccc(Br)cc14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J19 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.4979 -0.8652 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J20 compound treatment -0.081 -0.107 -0.23 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0526 0.0648 3076287 SMP2_000215 COc1cc(O)c(CC=C(C)C)c2OC(CC(=O)c12)c3ccc(O)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J21 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1888 0.261 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J22 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2053 -0.3773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 J24 compound treatment 0.273 0.247 0.53 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4819 0.771 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K03 compound treatment 0.16 0.134 0.29 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 0.1236 0.2251 3076443 SMP2_000220 CC(C)CCC[C@@H](C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K04 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1034 0.2648 25 SMP2_000221 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K05 compound treatment 0.375 0.349 0.75 1.889 1.88 4.3 1.667 1.65916864175023 3.87500182449616 5.1532 0.883 3076448 SMP2_000222 CCC1=CC2C[C@@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@]31C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K06 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.385 0.7848 309 SMP2_000223 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K07 compound treatment -0.063 -0.0889 -0.19 0.125 0.114 0.37 0.444 0.436168641750228 1.3412240530323 0.8782 0.6251 1000097 SMP2_000224 Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K08 compound treatment 0.375 0.349 0.75 0.444 0.433 1.41 0.6 0.592168641750228 1.82092601288309 2.2991 0.9492 2113458 SMP2_000225 CCC(=O)NCCc1c2scnc2c3nccc4c5ccccc5[nH]c1c43 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K09 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.3166 0.294 3076491 SMP2_000226 CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC(=O)C(=C1O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K10 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.727 0.719168641750228 2.21145260840264 1.0421 0.4621 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K12 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0269 -0.0654 3199699 SMP2_000229 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(O)ccc4[nH]3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K15 compound treatment 0.261 0.235 0.51 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.6239 0.961 3076544 SMP2_000232 CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K16 compound treatment 0.304 0.278 0.6 0.333 0.322 1.05 0.333 0.325168641750228 0.99989765852309 1.5284 0.975 633 SMP2_000233 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3ccccc3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K17 compound treatment 0.9 0.874 1.88 1.778 1.77 4.2 1.7 1.69216864175023 3.90605013484755 5.7666 0.9554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K18 compound treatment -0.053 -0.0789 -0.17 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.5341 0.623 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K19 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.8611 0.9249 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K21 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.0406 0.0815 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K22 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4967 0.7464 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 K24 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2207 0.5899 1100080 SMP2_000241 OCC1OC(C(O)C1O)n2cccnc2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L03 compound treatment 0.217 0.191 0.41 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.7857 0.9474 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L04 compound treatment 0.16 0.134 0.29 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.3206 0.7812 410 SMP2_000243 CC(=N)NCc1cccc(CN)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L05 compound treatment -0.13 -0.156 -0.34 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.3538 0.4454 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L06 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3279 0.7656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L07 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1893 0.2983 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L08 compound treatment 0.143 0.117 0.25 -0.1 -0.111 -0.36 1.308 1.30016864175023 3.48560362019521 1.9504 0.5552 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L09 compound treatment -0.172 -0.198 -0.43 0.167 0.156 0.51 -0.273 -0.280831358249772 -0.863559954743421 -0.4515 -0.4146 1983 SMP2_000248 CC(C)c1cc2C3CC4C(C)(C)CCCC4(C(=O)O3)c2c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L10 compound treatment -0.08 -0.106 -0.23 -0.2 -0.211 -0.68 0.818 0.810168641750228 2.49127875164893 0.911 0.3512 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L12 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.1578 0.1719 964 SMP2_000251 CN(C)N=Nc1[nH]cnc1C(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L15 compound treatment 0.13 0.104 0.22 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7093 0.8987 831956 SMP2_000254 COc1c(O)ccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L16 compound treatment 0.083 0.0571 0.12 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.5354 -0.6812 604 SMP2_000255 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L17 compound treatment -0.13 -0.156 -0.34 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.6034 -0.7905 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L18 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4268 0.949 604 SMP2_000257 Oc1c(Br)cc(/C=C\2/C3C=C(I)C=CC3NC2=O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L19 compound treatment 0.125 0.0991 0.21 1.0 0.989 3.22 1.3 1.29216864175023 3.47566957487543 3.9869 0.8411 97 SMP2_000258 CCCCC/C=C\C[C@@H]1O[C@H]1\C=C\C(O)C/C=C\CCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L20 compound treatment -0.1 -0.126 -0.27 0.6 0.589 1.92 1.3 1.29216864175023 3.47566957487543 2.9561 0.7431 3199798 SMP2_000259 CC1CC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L21 compound treatment 0.08 0.0541 0.12 0.917 0.906 2.95 -0.071 -0.0788313582497721 -0.242407416987917 1.6285 0.5504 2108 SMP2_000260 COc1cc2C/C(=C\c3cc(C)c(O)c(C)c3)/C(=O)c2c(N)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L22 compound treatment 0.13 0.104 0.22 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.471 0.7184 440 SMP2_000261 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 L24 compound treatment 0.483 0.457 0.99 0.0 -0.0107 -0.03 1.273 1.26516864175023 3.4416702795264 2.5359 0.7083 648 SMP2_000263 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M02 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M03 compound treatment -0.028 -0.0539 -0.12 1.222 1.21 3.56 0.778 0.770168641750228 2.36827824912309 3.3557 0.7845 549 SMP2_000264 Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M04 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4163 0.8545 1092656 SMP2_000265 CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M05 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5362 0.7276 1000067 SMP2_000266 NC(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M06 compound treatment 0.143 0.117 0.25 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5435 0.9881 535 SMP2_000267 ONC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M07 compound treatment -0.2 -0.226 -0.49 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.3377 -0.3029 3177114 SMP2_000268 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M08 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1926 -0.4178 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M09 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3076808 SMP2_000270 CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M12 compound treatment -0.152 -0.178 -0.38 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.308 0.3967 284 SMP2_000273 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M14 compound treatment 0.348 0.322 0.69 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.6024 0.5515 1102317 SMP2_000275 COc1ccc(cc1)C23Oc4cc(OC)cc(OC)c4C3(O)C(O)C(C2c5ccccc5)C(=O)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M15 compound treatment 0.2 0.174 0.38 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 1.0432 0.9656 1907751 SMP2_000276 CN/C(=N\c1ccc(cc1)C2=NNC(=O)CC2C)/NC#N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M16 compound treatment 0.522 0.496 1.07 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.3752 0.3289 536 SMP2_000277 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M17 compound treatment 12.0 12.0 4.35 4.889 4.88 5.68 0.179 0.171168641750228 0.526345723798598 6.0933 0.8497 3076873 SMP2_000278 COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c2ccc(O)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M18 compound treatment 0.13 0.104 0.22 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.3678 0.414 536 SMP2_000279 ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M19 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1583 -0.7211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M20 compound treatment -0.04 -0.0659 -0.14 -0.053 -0.0637 -0.21 -0.222 -0.229831358249772 -0.706734314022971 -0.6096 -0.8128 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M21 compound treatment -0.174 -0.2 -0.43 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.2954 0.3474 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 M24 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.5998 0.9019 2350 SMP2_000285 Cc1c(C)c2OC(C)(CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6)CCc2c(C)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N03 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4439 -0.8404 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N04 compound treatment 0.933 0.907 1.96 0.846 0.835 2.72 1.333 1.32516864175023 3.51624577099776 4.727 0.9738 907302 SMP2_000287 CN1CC[C@]2(C)C1N(C)c3ccc(O)cc32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N05 compound treatment 0.2 0.174 0.38 0.333 0.322 1.05 0.333 0.325168641750228 0.99989765852309 1.3989 0.935 3199802 SMP2_000288 CSC(=S)NCc1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N06 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1977 -0.5915 398 SMP2_000289 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.5625 0.7418 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N08 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.214 -0.221831358249772 -0.682134213517803 -0.2296 -0.3045 1026746 SMP2_000291 OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N09 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.1632 -0.2272 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N10 compound treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2422 0.3321 3176068 SMP2_000293 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N12 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1907 -0.694 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N15 compound treatment -0.125 -0.151 -0.33 0.333 0.322 1.05 0.375 0.367168641750228 1.12904818617522 1.069 0.679 1084811 SMP2_000298 Cc1c2[nH]c3ccc(O)cc3c2c(C)c4cnccc14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N16 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.333 0.325168641750228 0.99989765852309 1.15 0.7934 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N17 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 1108916 SMP2_000300 NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N18 compound treatment 0.2 0.174 0.38 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7965 0.9429 3177114 SMP2_000301 CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N19 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3076041 SMP2_000302 COc1cc(/C=C/c2cccc[n+]2C)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N20 compound treatment -0.174 -0.2 -0.43 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6995 -0.8031 1734 SMP2_000303 Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N21 compound treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.42 0.6292 3076048 SMP2_000304 OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N22 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 N24 compound treatment 0.08 0.0541 0.12 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3833 -0.5006 1273 SMP2_000307 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O03 compound treatment 0.333 0.307 0.66 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.2336 -0.2261 1059696 SMP2_000308 CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O04 compound treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1085 -0.7984 988 SMP2_000309 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O05 compound treatment 2.091 2.07 2.94 0.688 0.677 2.2 1.286 1.27816864175023 3.45813203780386 4.9644 0.9842 413 SMP2_000310 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O06 compound treatment 0.12 0.0941 0.2 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.2923 -0.4089 3199805 SMP2_000311 NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]23N(CCC3(O)O)C(=N)N1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O07 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6963 0.9484 2081802 SMP2_000312 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O08 compound treatment -0.02 -0.0459 -0.1 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1172 0.343 1080649 SMP2_000313 CC1(CC2(O)OC3O1)C4(CC2C34COC(=O)c5ccccc5)OC6OC(CO)C(O)C(O)C6O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O09 compound treatment 0.083 0.0571 0.12 0.4 0.389 1.27 0.222 0.214168641750228 0.658571264013878 1.182 0.8254 3076119 SMP2_000314 CNc1ccc2ccccc2c1N=Nc3ccc(N=Nc4ccccc4)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.3653 -0.5696 1072985 SMP2_000315 CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O12 compound treatment -0.04 -0.0659 -0.14 -0.125 -0.136 -0.44 0.4 0.392168641750228 1.20592350025388 0.3595 0.2783 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O15 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 2305 SMP2_000320 COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O16 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3244 -0.7704 3076126 SMP2_000321 Nc1ncnc2n([C@@H]3OC4COP(O)(S)O[C@@H]4C3O)c(nc12)N5CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O17 compound treatment 0.63 0.604 1.3 0.417 0.406 1.32 0.417 0.409168641750228 1.25819871382736 2.241 0.9998 2080871 SMP2_000322 CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O18 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3105 0.7642 3076175 SMP2_000323 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O19 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0657 -0.1243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O20 compound treatment 0.242 0.216 0.47 0.222 0.211 0.69 0.4 0.392168641750228 1.20592350025388 1.3618 0.9302 3076177 SMP2_000325 COc1cc(ccc1O)c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OS(=O)(=O)O)cc3o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O21 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 -0.167 -0.174831358249772 -0.537608623049938 -0.5238 -0.7841 2119025 SMP2_000326 Nc1nc(S)c2nc[nH]c2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O22 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 0.0485 0.0726 2081802 SMP2_000327 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 O24 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4824 -0.8397 1004963 SMP2_000329 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P03 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.2846 0.2509 3199897 SMP2_000330 CS[C@]12CC3=CC=CC(O)[C@H]3N2C(=O)[C@@](CO)(SC)N(C)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P04 compound treatment 0.0 -0.0259 -0.06 -0.273 -0.284 -0.92 0.111 0.103168641750228 0.317244869504666 -0.3816 -0.3906 2060488 SMP2_000331 CC(=CCC[C@@](C)(O)C=C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P05 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.1497 0.1481 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P06 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3939 0.7588 1000053 SMP2_000333 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1636 0.5687 1977 SMP2_000334 CC12CCc3occc3[C@H]2CCC4(CC5CC[C@H]41)C[C@]5(O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P08 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 1693 SMP2_000335 NCCCNCCSP(=O)(O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P09 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4897 0.7375 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P10 compound treatment -0.04 -0.0659 -0.14 1.333 1.32 3.71 2.409 2.40116864175023 4.4402737380694 4.6232 0.7988 446 SMP2_000337 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P12 compound treatment 0.583 0.557 1.2 0.556 0.545 1.77 0.917 0.909168641750228 2.79570499540039 3.331 0.9459 3068886 SMP2_000339 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P15 compound treatment 0.16 0.134 0.29 0.667 0.656 2.13 0.222 0.214168641750228 0.658571264013878 1.779 0.7901 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P16 compound treatment -0.16 -0.186 -0.4 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.6408 -0.8071 2069 SMP2_000343 CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C2CCC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P17 compound treatment 0.333 0.307 0.66 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 0.1504 0.1513 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P18 compound treatment 0.111 0.0851 0.18 0.444 0.433 1.41 0.111 0.103168641750228 0.317244869504666 1.1024 0.7573 2100 SMP2_000345 COC(=O)CC(O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P19 compound treatment 0.13 0.104 0.22 0.3 0.289 0.94 1.667 1.65916864175023 3.87500182449616 2.9098 0.7286 613 SMP2_000346 Oc1cc(/C=C/c2ccc(O)c(O)c2)oc(=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P20 compound treatment -0.094 -0.12 -0.26 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.1922 0.2877 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P21 compound treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 -0.273 -0.280831358249772 -0.863559954743421 -0.8419 -0.8729 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P22 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.5009 -0.8153 1048361 SMP2_000349 c1ccc2c(c1)[nH]c3cnccc32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2099 P24 compound treatment 8.923 8.9 4.18 5.5 5.49 5.82 9.182 9.17416864175023 6.00053800389248 9.2359 0.9884 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A02 compound treatment -0.13 -0.156 -0.34 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 0.6053 0.4179 3052649 PK04_100002 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A03 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1096 0.2836 3176622 PK04_100003 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A04 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5258 0.9824 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A05 compound treatment 0.25 0.224 0.48 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 0.1245 0.141 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A06 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.287 0.5049 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A07 compound treatment 0.458 0.432 0.93 0.111 0.1 0.33 0.556 0.548168641750228 1.68562546010466 1.6993 0.87 3175901 PK04_100007 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A08 compound treatment -0.103 -0.129 -0.28 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.232 -0.3801 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A09 compound treatment -0.217 -0.243 -0.52 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.3671 -0.5135 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A12 compound treatment -0.077 -0.103 -0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0463 0.1171 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A14 mock treatment -0.273 -0.299 -0.64 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.7814 -0.8306 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A15 compound treatment 0.136 0.11 0.24 0.364 0.353 1.15 0.667 0.659168641750228 2.02695185461387 1.9704 0.8414 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A16 compound treatment -0.097 -0.123 -0.27 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0101 0.0243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A17 compound treatment 0.917 0.891 1.92 1.0 0.989 3.22 2.0 1.99216864175023 4.1597956208628 5.3677 0.9588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A18 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.5397 0.3821 3176262 PK04_100016 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A19 compound treatment 0.593 0.567 1.22 0.625 0.614 2.0 1.333 1.32516864175023 3.51624577099776 3.889 0.9206 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A20 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3092 0.5749 3052829 PK04_100019 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 A24 compound treatment 1.154 1.13 2.27 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 1.598 0.6473 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B03 compound treatment 0.286 0.26 0.56 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.7064 0.7964 3052842 PK04_100025 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B04 compound treatment -0.12 -0.146 -0.31 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 -0.0092 -0.0113 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B05 compound treatment 0.19 0.164 0.35 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.799 0.9571 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B06 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.6 0.592168641750228 1.82092601288309 1.104 0.592 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.444 0.436168641750228 1.3412240530323 0.5137 0.3671 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B08 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2391 0.3927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B09 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5941 0.4891 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.6747 0.7047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B12 compound treatment 0.318 0.292 0.63 0.333 0.322 1.05 0.273 0.265168641750228 0.815396904734327 1.4393 0.9795 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B15 compound treatment -0.143 -0.169 -0.36 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0359 -0.0733 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B16 compound treatment 0.087 0.0611 0.13 0.375 0.364 1.18 0.444 0.436168641750228 1.3412240530323 1.5342 0.8551 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B17 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.325 0.7509 3176194 PK04_100037 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B18 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.077 -0.0848313582497721 -0.260857492366793 0.0136 0.033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B20 compound treatment -0.042 -0.0679 -0.15 0.5 0.489 1.59 0.667 0.659168641750228 2.02695185461387 2.0042 0.7766 3176678 PK04_100040 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B21 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4007 0.4842 3176260 PK04_100041 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B22 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2328 0.3808 3176621 PK04_100042 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 B24 compound treatment -0.053 -0.0789 -0.17 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2229 0.3619 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C03 compound treatment 0.179 0.153 0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1566 0.4707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C04 compound treatment -0.14 -0.166 -0.36 -0.246 -0.257 -0.83 0.556 0.548168641750228 1.68562546010466 0.2849 0.1488 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C05 compound treatment 0.963 0.937 2.02 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 2.1516 0.9082 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C06 compound treatment -0.147 -0.173 -0.37 0.5 0.489 1.59 0.273 0.265168641750228 0.815396904734327 1.174 0.6429 3176680 PK04_100050 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C07 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7031 0.8942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C08 compound treatment -0.182 -0.208 -0.45 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.0931 0.1496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C09 compound treatment 0.13 0.104 0.22 1.0 0.989 3.22 1.462 1.45416864175023 3.66529993751224 4.1026 0.8404 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C10 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 1.4 1.39216864175023 3.59548583565106 2.4012 0.6637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C12 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.2047 -0.2862 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C15 mock treatment 0.346 0.32 0.69 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.7492 0.9214 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C16 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C17 compound treatment -0.077 -0.103 -0.22 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4322 0.5572 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C18 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.5778 0.7768 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C19 compound treatment 0.318 0.292 0.63 0.556 0.545 1.77 0.6 0.592168641750228 1.82092601288309 2.4384 0.9313 3176124 PK04_100059 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C20 compound treatment 0.107 0.0811 0.17 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6304 0.9041 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C21 compound treatment -0.038 -0.0639 -0.14 0.25 0.239 0.78 0.273 0.265168641750228 0.815396904734327 0.8404 0.7401 3052792 PK04_100061 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C22 compound treatment -0.048 -0.0739 -0.16 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.1504 0.1634 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 C24 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.2624 0.2893 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D03 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1675 -0.437 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D04 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.5156 0.7142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D05 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D06 compound treatment 0.091 0.0651 0.14 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.1313 -0.171 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D07 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 0.9304 0.6735 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D08 compound treatment -0.067 -0.0929 -0.2 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.9214 -0.912 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D09 compound treatment 0.417 0.391 0.84 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.9375 0.7989 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D10 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 1.364 1.35616864175023 3.5534187631961 2.2482 0.6292 3052841 PK04_100074 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D12 mock treatment 8.833 8.81 4.17 5.111 5.1 5.73 6.9 6.89216864175023 5.73807517189933 9.0311 0.9902 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D15 mock treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1087 -0.1953 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D16 mock treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0503 0.0782 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D17 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0781 0.1419 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D18 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D19 compound treatment -0.308 -0.334 -0.72 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.3029 -0.2993 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D20 compound treatment 0.184 0.158 0.34 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5179 0.7582 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D21 compound treatment 0.192 0.166 0.36 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.522 0.9902 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D22 compound treatment 0.04 0.0141 0.03 0.556 0.545 1.77 0.636 0.628168641750228 1.93162646515635 2.1563 0.8224 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 D24 compound treatment 0.375 0.349 0.75 0.7 0.689 2.24 0.5 0.492168641750228 1.51342475656848 2.6021 0.927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E02 mock treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.7335 -0.8598 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E03 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3118 0.6142 3176672 PK04_100085 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E04 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3175 0.7456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E05 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.778 0.770168641750228 2.36827824912309 1.6794 0.6799 3176126 PK04_100087 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E06 compound treatment -0.064 -0.0899 -0.19 -0.111 -0.122 -0.4 0.273 0.265168641750228 0.815396904734327 0.1304 0.1407 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E07 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.7435 0.6134 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E08 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E09 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.2045 0.206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E12 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E14 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.0725 0.0891 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E15 compound treatment -0.042 -0.0679 -0.15 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 0.7149 0.5047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E16 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.4915 0.6367 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E17 mock treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2526 -0.4315 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E18 mock treatment 1.36 1.33 2.45 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 1.5803 0.6384 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E19 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2972 0.5168 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E20 compound treatment -0.083 -0.109 -0.23 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5343 0.4424 3176676 PK04_100098 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E21 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.1999 -0.3029 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 E24 compound treatment 0.125 0.0991 0.21 -0.222 -0.233 -0.76 -0.182 -0.189831358249772 -0.583733811497129 -0.6505 -0.6644 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F03 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 1.1916 0.7617 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F04 compound treatment -0.16 -0.186 -0.4 0.222 0.211 0.69 -0.25 -0.257831358249772 -0.792834665791061 -0.2925 -0.2605 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F05 compound treatment 0.261 0.235 0.51 0.333 0.322 1.05 0.5 0.492168641750228 1.51342475656848 1.7714 0.9278 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F06 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 10.182 10.1741686417502 6.08706824277959 3.0371 0.4967 3176627 PK04_100106 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F07 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F08 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3814 0.5775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F09 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F10 mock treatment 0.043 0.0171 0.04 -0.25 -0.261 -0.85 0.111 0.103168641750228 0.317244869504666 -0.2849 -0.3146 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F12 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.7591 0.8369 3052594 PK04_100110 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F15 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2854 -0.4351 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F16 compound treatment 0.091 0.0651 0.14 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.6101 0.6414 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F17 mock treatment -0.053 -0.0789 -0.17 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5717 0.4777 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F18 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F19 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.2134 -0.3012 3176625 PK04_100115 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F20 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F22 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.1041 0.2012 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 F24 compound treatment -0.045 -0.0709 -0.15 0.25 0.239 0.78 0.182 0.174168641750228 0.535570761488036 0.6701 0.7003 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G03 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3666 -0.8413 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G04 mock treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.0086 0.0087 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G05 compound treatment -0.058 -0.0839 -0.18 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0699 0.1871 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5362 0.7276 3176265 PK04_100124 C[N+](C)(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G07 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.9 0.892168641750228 2.7434297818269 1.7096 0.6205 3052742 PK04_100125 NCCCC[C@@H]1NC(=O)[C@H]2C[C@H]([C@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G08 compound treatment 0.162 0.136 0.29 0.111 0.1 0.33 0.083 0.0751686417502279 0.231144517736576 0.4911 0.9905 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G09 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 0.4 0.392168641750228 1.20592350025388 1.1667 0.8127 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G10 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.909 0.901168641750228 2.77110489489522 1.4948 0.5325 3052650 PK04_100128 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G12 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.083 0.0751686417502279 0.231144517736576 -0.3878 -0.4821 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G15 compound treatment 0.192 0.166 0.36 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.7452 0.956 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3052834 PK04_100134 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G17 compound treatment 0.175 0.149 0.32 0.3 0.289 0.94 0.667 0.659168641750228 2.02695185461387 1.8989 0.8411 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G18 compound treatment -0.217 -0.243 -0.52 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.0804 0.093 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G19 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G20 mock treatment 0.024 -0.00194 0.0 -0.1 -0.111 -0.36 -0.167 -0.174831358249772 -0.537608623049938 -0.5205 -0.8046 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G21 compound treatment -0.136 -0.162 -0.35 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 0.6659 0.5935 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G22 compound treatment -0.062 -0.0879 -0.19 -0.111 -0.122 -0.4 0.6 0.592168641750228 1.82092601288309 0.7135 0.3809 3176261 PK04_100138 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 G24 compound treatment -0.167 -0.193 -0.42 -0.077 -0.0877 -0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.4186 -0.8292 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H03 mock treatment 0.0 -0.0259 -0.06 -0.083 -0.0937 -0.3 0.0 -0.0078313582497721 -0.0240815250045467 -0.222 -0.7149 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H04 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.5988 -0.6311 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H05 compound treatment 0.074 0.0481 0.1 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 0.0132 0.0228 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H06 compound treatment 0.083 0.0571 0.12 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.741 0.6221 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H07 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.9329 0.8245 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H08 compound treatment -0.258 -0.284 -0.61 0.1 0.0893 0.29 0.3 0.292168641750228 0.898422243939271 0.3329 0.2959 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H09 compound treatment 0.042 0.0161 0.03 0.2 0.189 0.62 0.182 0.174168641750228 0.535570761488036 0.6846 0.8383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H10 compound treatment 0.0 -0.0259 -0.06 0.667 0.656 2.13 0.5 0.492168641750228 1.51342475656848 2.0734 0.7924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H12 compound treatment 0.423 0.397 0.86 0.111 0.1 0.33 0.083 0.0751686417502279 0.231144517736576 0.816 0.8637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H15 compound treatment 0.4 0.374 0.81 0.364 0.353 1.15 0.25 0.242168641750228 0.744671615781968 1.5587 0.9811 3052832 PK04_100153 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H16 compound treatment 0.25 0.224 0.48 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.0558 0.9892 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H17 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0425 0.1066 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H18 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1139 -0.2717 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H19 mock treatment -0.077 -0.103 -0.22 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5788 -0.7338 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H20 mock treatment -0.038 -0.0639 -0.14 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3012 -0.7803 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H21 compound treatment 0.019 -0.00694 -0.01 0.182 0.171 0.56 0.333 0.325168641750228 0.99989765852309 0.8902 0.7777 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H22 compound treatment 0.154 0.128 0.28 0.2 0.189 0.62 0.727 0.719168641750228 2.21145260840264 1.7915 0.7749 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 H24 compound treatment 0.24 0.214 0.46 0.4 0.389 1.27 0.333 0.325168641750228 0.99989765852309 1.5745 0.9385 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I02 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4475 0.9447 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I03 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 -0.375 -0.382831358249772 -1.17721123618432 -1.0021 -0.7775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I04 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6069 0.9979 3176679 PK04_100164 C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I05 mock treatment 0.333 0.307 0.66 0.25 0.239 0.78 0.583 0.575168641750228 1.7686507993096 1.8525 0.907 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I06 mock treatment 0.094 0.0681 0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1463 -0.3701 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.5625 0.7418 3052930 PK04_100165 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I08 compound treatment -0.059 -0.0849 -0.18 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0461 0.0584 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I09 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.2045 0.206 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I12 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I14 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.202 -0.3255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I15 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3413 0.7819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I16 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1313 0.213 3052844 PK04_100174 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I17 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 1.071 1.06316864175023 3.16165702740462 1.8818 0.5905 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I18 compound treatment 0.095 0.0691 0.15 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.0896 0.1653 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3052840 PK04_100177 OC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I21 mock treatment -0.12 -0.146 -0.31 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4502 -0.8301 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 I24 compound treatment -0.108 -0.134 -0.29 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0077 0.0176 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J03 compound treatment 0.273 0.247 0.53 0.3 0.289 0.94 0.375 0.367168641750228 1.12904818617522 1.5024 0.9612 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J04 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J05 mock treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.582 0.9972 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J06 mock treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.214 0.206168641750228 0.63397116350871 0.4917 0.7196 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J07 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1711 0.5909 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J08 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4388 0.9341 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J09 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.333 0.325168641750228 0.99989765852309 1.3584 0.7859 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J10 compound treatment -0.045 -0.0709 -0.15 -0.125 -0.136 -0.44 0.5 0.492168641750228 1.51342475656848 0.5308 0.3352 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J12 compound treatment 0.217 0.191 0.41 0.25 0.239 0.78 0.5 0.492168641750228 1.51342475656848 1.5608 0.8914 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J15 compound treatment 0.12 0.0941 0.2 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.2585 -0.3923 3176623 PK04_100193 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4859 0.6419 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J17 compound treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.8388 0.9343 3052795 PK04_100195 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J18 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.571 0.563168641750228 1.73175064855185 1.1093 0.6351 3052636 PK04_100196 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J19 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6758 0.8787 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J20 compound treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.6471 0.8452 3176629 PK04_100198 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J21 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J22 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3193 -0.803 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 J24 compound treatment 0.034 0.00806 0.02 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3312 0.5592 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K03 compound treatment -0.034 -0.0599 -0.13 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.7136 0.6472 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K04 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.6093 0.9927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K05 compound treatment 0.5 0.474 1.02 0.1 0.0893 0.29 -0.083 -0.0908313582497721 -0.27930756774567 0.5965 0.5429 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K06 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K07 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.0403 0.0586 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K08 mock treatment -0.061 -0.0869 -0.19 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.113 0.1459 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K09 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.455 0.447168641750228 1.37504919122691 0.9293 0.6607 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4664 0.5177 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K12 compound treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.5406 0.5038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K15 mock treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.7446 0.781 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K16 mock treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.0086 0.0087 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K17 compound treatment -0.041 -0.0669 -0.14 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4462 0.6464 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K18 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0275 0.0695 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K19 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K20 compound treatment -0.457 -0.483 -1.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.4575 -0.4238 3052596 PK04_100216 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3092 0.5749 3176049 PK04_100217 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K22 compound treatment 0.143 0.117 0.25 0.125 0.114 0.37 0.154 0.146168641750228 0.449470409719946 0.6198 0.9753 3052637 PK04_100218 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 K24 mock treatment 0.042 0.0161 0.03 0.125 0.114 0.37 -0.364 -0.371831358249772 -1.14338609798971 -0.4256 -0.3538 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L03 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3359 -0.8461 3052585 PK04_100221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L04 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4122 0.7838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L05 compound treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3698 0.7711 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L06 compound treatment -0.16 -0.186 -0.4 0.5 0.489 1.59 2.889 2.88116864175023 4.70135815183398 3.4014 0.6831 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L07 mock treatment 0.625 0.599 1.29 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 0.5643 0.427 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L08 mock treatment -0.074 -0.0999 -0.22 0.091 0.0803 0.26 0.1 0.0921686417502279 0.283419731310059 0.19 0.4303 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L09 compound treatment 0.192 0.166 0.36 0.091 0.0803 0.26 0.083 0.0751686417502279 0.231144517736576 0.4909 0.9822 3176559 PK04_100225 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L10 compound treatment 0.333 0.307 0.66 0.6 0.589 1.92 1.0 0.992168641750228 3.05093103814151 3.2498 0.8872 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L12 compound treatment 0.192 0.166 0.36 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3811 0.7859 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L15 mock treatment -0.148 -0.174 -0.37 -0.133 -0.144 -0.47 -0.083 -0.0908313582497721 -0.27930756774567 -0.6474 -0.9796 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L16 mock treatment 0.077 0.0511 0.11 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.1171 -0.1613 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L17 compound treatment 0.935 0.909 1.96 1.222 1.21 3.56 1.889 1.88116864175023 4.07145706895967 5.5377 0.9626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L18 compound treatment 0.16 0.134 0.29 0.667 0.656 2.13 0.333 0.325168641750228 0.99989765852309 1.9761 0.8324 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.6268 0.7123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L20 compound treatment 0.042 0.0161 0.03 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.1569 0.593 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L21 compound treatment 0.36 0.334 0.72 0.3 0.289 0.94 0.091 0.0831686417502279 0.255744618241744 1.1065 0.913 3176053 PK04_100235 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L22 compound treatment 0.214 0.188 0.41 0.1 0.0893 0.29 0.909 0.901168641750228 2.77110489489522 2.0016 0.7109 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 L24 mock treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1827 0.4838 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M02 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2057 0.2641 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M03 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 3176206 PK04_100239 CN(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.722 0.5377 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M05 compound treatment 1.139 1.11 2.25 0.222 0.211 0.69 0.667 0.659168641750228 2.02695185461387 2.8659 0.9229 3052744 PK04_100241 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M06 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7285 0.6517 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M07 compound treatment -0.154 -0.18 -0.39 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.1249 0.1093 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M08 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.5772 0.5766 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M09 mock treatment -0.16 -0.186 -0.4 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6821 -0.7964 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M12 compound treatment -0.123 -0.149 -0.32 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.4737 0.5066 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M14 mock treatment -0.048 -0.0739 -0.16 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.1485 -0.1463 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M15 compound treatment 0.091 0.0651 0.14 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6721 0.6355 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M16 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1313 0.213 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M17 compound treatment 10.344 10.3 4.27 15.375 15.4 6.76 21.667 21.6591686417502 6.60777726843153 10.1814 0.9817 3052643 PK04_100249 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M18 compound treatment -0.134 -0.16 -0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4301 -0.854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M19 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.333 0.325168641750228 0.99989765852309 0.1083 0.0863 3052583 PK04_100251 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@H](Cc4ccccc4)NC3=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M20 compound treatment -0.136 -0.162 -0.35 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 0.8249 0.6277 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M21 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2229 0.2864 3052593 PK04_100253 OCCOc1cccc(c1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 M24 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3176628 PK04_100256 Oc1ccc(cc1)[C@H]2[C@H](C[C@@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3052646 PK04_100259 NCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N05 compound treatment -0.118 -0.144 -0.31 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0088 0.0185 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N06 compound treatment -0.174 -0.2 -0.43 -0.1 -0.111 -0.36 0.467 0.459168641750228 1.41194934198466 0.3586 0.236 3176263 PK04_100262 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N07 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.0398 0.0493 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N08 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.4 0.392168641750228 1.20592350025388 1.0403 0.8117 3052644 PK04_100264 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N09 mock treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0755 -0.1601 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N10 mock treatment 0.091 0.0651 0.14 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -0.8163 -0.7339 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N12 compound treatment 0.151 0.125 0.27 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.7114 0.9507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N15 compound treatment -0.174 -0.2 -0.43 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.0926 0.1232 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N16 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4538 0.6498 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N17 compound treatment -0.034 -0.0599 -0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1261 0.3198 3052843 PK04_100269 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.143 -0.150831358249772 -0.463808321534433 -0.3201 -0.6833 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N19 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6708 0.8739 3176319 PK04_100271 NCCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N20 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.3464 0.3167 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N21 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3114 0.7707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N22 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.6685 0.4952 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 N24 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 0.091 0.0831686417502279 0.255744618241744 0.6169 0.7525 3176266 PK04_100276 C[N+](C)(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O03 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4802 0.6398 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O04 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5998 0.7918 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O05 compound treatment 0.071 0.0451 0.1 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4163 0.6245 3176384 PK04_100281 NCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O06 compound treatment -0.043 -0.0689 -0.15 0.444 0.433 1.41 0.1 0.0921686417502279 0.283419731310059 0.8912 0.6169 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O07 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2366 0.3879 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O08 compound treatment -0.133 -0.159 -0.34 0.0 -0.0107 -0.03 -0.154 -0.161831358249772 -0.49763345972904 -0.5052 -0.8347 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O09 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.231 0.223168641750228 0.686246377082193 0.7606 0.7819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.586 0.7191 3176681 PK04_100286 C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O12 mock treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4927 -0.8347 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O15 compound treatment 0.067 0.0411 0.09 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6422 0.6105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O16 compound treatment 0.087 0.0611 0.13 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.8022 0.8011 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O17 compound treatment 0.28 0.254 0.55 0.889 0.878 2.86 1.0 0.992168641750228 3.05093103814151 3.7263 0.8842 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O18 compound treatment -0.083 -0.109 -0.23 -0.2 -0.211 -0.68 0.083 0.0751686417502279 0.231144517736576 -0.3976 -0.5231 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O19 compound treatment -0.079 -0.105 -0.23 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5504 -0.9767 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O20 compound treatment 0.088 0.0621 0.13 0.333 0.322 1.05 -0.077 -0.0848313582497721 -0.260857492366793 0.5316 0.4886 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3176637 PK04_100295 OC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O22 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.4821 0.3849 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 O24 compound treatment -0.054 -0.0799 -0.17 -0.333 -0.344 -1.12 1.556 1.54816864175023 3.76524855522206 1.4293 0.3636 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P03 compound treatment -0.111 -0.137 -0.3 0.091 0.0803 0.26 0.222 0.214168641750228 0.658571264013878 0.3605 0.4698 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P04 compound treatment -0.091 -0.117 -0.25 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.1897 -0.3628 3052597 PK04_100302 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P05 compound treatment 0.08 0.0541 0.12 0.444 0.433 1.41 0.625 0.617168641750228 1.89780132696174 1.9763 0.8352 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P06 compound treatment 0.042 0.0161 0.03 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.5491 0.5832 3176677 PK04_100304 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P07 compound treatment 0.375 0.349 0.75 0.3 0.289 0.94 1.0 0.992168641750228 3.05093103814151 2.739 0.835 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P08 compound treatment -0.1 -0.126 -0.27 1.0 0.989 3.22 0.111 0.103168641750228 0.317244869504666 1.8834 0.5807 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P09 compound treatment 0.259 0.233 0.5 0.3 0.289 0.94 0.25 0.242168641750228 0.744671615781968 1.2631 0.9711 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P10 compound treatment -0.074 -0.0999 -0.22 0.6 0.589 1.92 1.0 0.992168641750228 3.05093103814151 2.7432 0.7601 3052830 PK04_100308 CN(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P12 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P15 compound treatment 1.103 1.08 2.21 3.783 3.77 5.35 4.1 4.09216864175023 5.16244170675912 7.3454 0.9472 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P16 compound treatment -0.1 -0.126 -0.27 0.6 0.589 1.92 0.4 0.392168641750228 1.20592350025388 1.6456 0.7217 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P17 compound treatment 0.172 0.146 0.31 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 1.0112 0.9478 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P18 compound treatment 0.04 0.0141 0.03 0.182 0.171 0.56 0.0 -0.0078313582497721 -0.0240815250045467 0.3252 0.5824 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P19 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.417 0.409168641750228 1.25819871382736 1.0697 0.8063 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P20 compound treatment 0.042 0.0161 0.03 0.273 0.262 0.85 0.0 -0.0078313582497721 -0.0240815250045467 0.4985 0.5838 3176264 PK04_100316 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)CNC3=O)C(=O)NCCCCCNC(=O)CS 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P21 compound treatment 0.308 0.282 0.61 0.091 0.0803 0.26 0.25 0.242168641750228 0.744671615781968 0.9318 0.9353 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P22 compound treatment -0.043 -0.0689 -0.15 0.1 0.0893 0.29 0.583 0.575168641750228 1.7686507993096 1.103 0.6133 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2100 P24 compound treatment 0.259 0.233 0.5 -0.1 -0.111 -0.36 0.077 0.0691686417502279 0.2126944423577 0.2051 0.3139 3176127 PK04_100320 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A02 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.333 -0.340831358249772 -1.04806070853218 -0.2407 -0.1919 3069619 PK04_101002 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A03 compound treatment 0.043 0.0171 0.04 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 1.0065 0.8128 3189008 PK04_101003 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 3189009 PK04_101004 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A05 compound treatment 0.261 0.235 0.51 0.5 0.489 1.59 1.0 0.992168641750228 3.05093103814151 2.9725 0.8547 3069620 PK04_101005 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A06 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.33 0.7664 3189010 PK04_101006 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A07 compound treatment 0.182 0.156 0.34 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.3089 -0.3387 3189011 PK04_101007 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 3069621 PK04_101008 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A09 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.064 0.2019 3189120 PK04_101009 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A12 compound treatment 0.32 0.294 0.63 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.4936 0.7212 3069678 PK04_101012 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A14 mock treatment -0.067 -0.0929 -0.2 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.358 -0.8061 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A15 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3189122 PK04_101013 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A16 compound treatment 0.348 0.322 0.69 0.125 0.114 0.37 0.286 0.278168641750228 0.855372068055226 1.1093 0.9541 3069679 PK04_101014 OCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A17 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1022 0.2611 3189123 PK04_101015 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A18 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3189124 PK04_101016 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A19 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2654 -0.6584 3069680 PK04_101017 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A20 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.1181 -0.2028 3189125 PK04_101018 OCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A21 compound treatment 0.304 0.278 0.6 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.5468 0.7748 3069681 PK04_101019 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 A24 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1405 -0.3952 3069682 PK04_101022 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B03 compound treatment 0.087 0.0611 0.13 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.6052 0.637 3069683 PK04_101025 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B04 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 3189130 PK04_101026 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B05 compound treatment -0.066 -0.0919 -0.2 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.257 0.5179 3069684 PK04_101027 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B06 compound treatment 0.36 0.334 0.72 -0.222 -0.233 -0.76 -0.077 -0.0848313582497721 -0.260857492366793 -0.1715 -0.1593 3189131 PK04_101028 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B07 compound treatment -0.211 -0.237 -0.51 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.1028 0.1455 3189132 PK04_101029 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B08 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.3166 -0.5315 3069685 PK04_101030 OCc1cccc(Cl)c1N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B09 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3189133 PK04_101031 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B10 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5334 -0.834 3189129 PK04_101032 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B12 compound treatment -0.231 -0.257 -0.55 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.823 -0.8127 3069686 PK04_101034 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B15 compound treatment -0.102 -0.128 -0.28 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0414 0.0894 3189135 PK04_101035 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B16 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1313 0.213 3069686 PK04_101036 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B17 compound treatment 0.24 0.214 0.46 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.8575 0.7488 3189136 PK04_101037 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B18 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.1768 -0.3245 3069687 PK04_101038 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5ccc(CCO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B19 compound treatment 0.077 0.0511 0.11 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4613 0.9209 3189137 PK04_101039 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B20 compound treatment -0.081 -0.107 -0.23 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3641 -0.84 3069688 PK04_101040 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B21 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0467 -0.096 3189138 PK04_101041 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B22 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3193 -0.803 3189139 PK04_101042 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 B24 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3189140 PK04_101044 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C03 compound treatment -0.12 -0.146 -0.31 0.4 0.389 1.27 -0.1 -0.107831358249772 -0.331582781319152 0.3577 0.2658 3189248 PK04_101047 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.5995 0.5301 3189249 PK04_101048 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C05 compound treatment -0.148 -0.174 -0.37 -0.056 -0.0667 -0.22 0.3 0.292168641750228 0.898422243939271 0.1771 0.1775 3069725 PK04_101049 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C06 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5352 -0.6943 3189250 PK04_101050 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C07 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.1024 0.0991 3069726 PK04_101051 CCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C08 compound treatment 0.036 0.0101 0.02 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.3913 -0.7837 3189251 PK04_101052 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C09 compound treatment 0.091 0.0651 0.14 0.182 0.171 0.56 0.4 0.392168641750228 1.20592350025388 1.0988 0.8226 3189252 PK04_101053 CC(C)(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C10 compound treatment -0.174 -0.2 -0.43 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6995 -0.8031 3069727 PK04_101054 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C12 mock treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C15 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C16 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C17 compound treatment -0.143 -0.169 -0.36 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.8339 -0.9723 3189254 PK04_101057 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C18 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3587 0.7849 3189255 PK04_101058 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C19 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0583 0.1145 3069729 PK04_101059 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.296 -0.813 3189256 PK04_101060 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C21 compound treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.667 0.659168641750228 2.02695185461387 1.21 0.5961 3189257 PK04_101061 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.059 -0.0668313582497721 -0.205507266230164 -0.171 -0.7923 3069730 PK04_101062 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 C24 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.2381 0.2159 3069731 PK04_101064 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D03 compound treatment 0.25 0.224 0.48 0.636 0.625 2.03 0.625 0.617168641750228 1.89780132696174 2.5483 0.9028 3189260 PK04_101067 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D04 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.3715 -0.5798 3069688 PK04_101068 OCCc1ccc(cc1)N2C(C(=O)N(CC=C)Cc3ccccc3)C4(OC5C=C4)C(C5C(=O)O)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D05 compound treatment 0.115 0.0891 0.19 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.1077 0.2141 3069732 PK04_101069 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D06 compound treatment -0.038 -0.0639 -0.14 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.7078 -0.8452 3189139 PK04_101070 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D07 compound treatment -0.08 -0.106 -0.23 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.377 0.5409 3189261 PK04_101071 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D08 compound treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1544 -0.4073 3069733 PK04_101072 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D09 compound treatment 0.038 0.0121 0.03 0.1 0.0893 0.29 -0.083 -0.0908313582497721 -0.27930756774567 0.0214 0.053 3189262 PK04_101073 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCO)C(=O)[C@@H]3C2C(=O)O1)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D10 compound treatment -0.448 -0.474 -1.02 0.0 -0.0107 -0.03 -0.364 -0.371831358249772 -1.14338609798971 -1.2701 -0.8281 3069733 PK04_101074 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4ccc(CCO)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D12 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.5 -0.507831358249772 -1.56158780657758 -1.1416 -0.712 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D15 mock treatment -0.027 -0.0529 -0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0998 -0.8203 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D16 mock treatment 0.083 0.0571 0.12 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 0.0713 0.1361 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D17 compound treatment -0.007 -0.0329 -0.07 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.7359 0.7711 3189264 PK04_101077 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D18 compound treatment 0.161 0.135 0.29 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.5189 0.9991 3069734 PK04_101078 CC(C)(C)N(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D19 compound treatment -0.025 -0.0509 -0.11 0.111 0.1 0.33 -0.3 -0.307831358249772 -0.946585293948364 -0.4216 -0.4186 3069735 PK04_101079 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D20 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.5977 -0.845 3189265 PK04_101080 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D21 compound treatment -0.045 -0.0709 -0.15 -0.2 -0.211 -0.68 -0.3 -0.307831358249772 -0.946585293948364 -1.0302 -0.8743 3189266 PK04_101081 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D22 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.613 -0.819 3189265 PK04_101082 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCOCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 D24 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1245 -0.3776 3189267 PK04_101084 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E02 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.25 -0.257831358249772 -0.792834665791061 -0.7447 -0.8192 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E03 compound treatment -0.217 -0.243 -0.52 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.1202 0.1633 3189373 PK04_101085 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E04 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.45 -0.8487 3189374 PK04_101086 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E05 compound treatment -0.111 -0.137 -0.3 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.2522 0.4231 3069761 PK04_101087 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E06 compound treatment 0.12 0.0941 0.2 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3178 0.7493 3189375 PK04_101088 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E07 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 3189376 PK04_101089 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E08 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 3069762 PK04_101090 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E09 mock treatment 0.087 0.0611 0.13 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.0784 -0.1044 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E12 compound treatment -0.133 -0.159 -0.34 0.111 0.1 0.33 -0.4 -0.407831358249772 -1.25408655026297 -0.7336 -0.5473 3069763 PK04_101092 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E14 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1022 0.2611 3189379 PK04_101094 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E15 compound treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0157 -0.0281 3069764 PK04_101095 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E16 compound treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 -0.8616 -0.9198 3189380 PK04_101096 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E17 mock treatment -0.04 -0.0659 -0.14 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.0435 0.054 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E18 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E19 compound treatment -0.074 -0.0999 -0.22 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.508 0.5856 3069765 PK04_101097 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E20 compound treatment -0.023 -0.0489 -0.11 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3295 -0.7255 3189381 PK04_101098 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E21 compound treatment -0.208 -0.234 -0.5 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.268 -0.3781 3189382 PK04_101099 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 E24 compound treatment 0.643 0.617 1.33 0.25 0.239 0.78 -0.2 -0.207831358249772 -0.639084037633758 0.8483 0.5084 3069731 PK04_101102 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F03 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3723 0.7714 3189383 PK04_101103 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F04 compound treatment 0.042 0.0161 0.03 0.333 0.322 1.05 -0.222 -0.229831358249772 -0.706734314022971 0.217 0.1716 3189267 PK04_101104 OCCOCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F05 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.444 0.436168641750228 1.3412240530323 0.9864 0.7143 3189384 PK04_101105 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F06 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0673 0.086 3069767 PK04_101106 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F07 compound treatment 0.083 0.0571 0.12 -0.375 -0.386 -1.25 0.6 0.592168641750228 1.82092601288309 0.3984 0.1799 3189385 PK04_101107 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F08 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2888 0.3592 3069767 PK04_101108 CCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F09 mock treatment 0.478 0.452 0.97 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.7371 0.717 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F10 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.2402 -0.3185 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F12 compound treatment -0.053 -0.0789 -0.17 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4873 -0.7358 3189386 PK04_101110 CCCCCN(CC=C)C(=O)C1N(CCOCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F15 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.1821 0.2275 3069769 PK04_101113 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F16 compound treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.057 -0.1102 3189388 PK04_101114 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F17 mock treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2623 0.3567 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F18 mock treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2043 -0.351 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F19 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5885 0.7999 3189389 PK04_101115 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F20 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3189388 PK04_101116 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F21 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.581 0.5802 3069770 PK04_101117 OCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F22 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3189390 PK04_101118 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 F24 compound treatment -0.043 -0.0689 -0.15 0.333 0.322 1.05 0.5 0.492168641750228 1.51342475656848 1.393 0.7543 3189390 PK04_101120 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G03 mock treatment 0.167 0.141 0.3 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.093 -0.1734 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G04 mock treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G05 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 3069794 PK04_101123 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G06 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4177 0.8527 3189375 PK04_101124 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G07 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2936 -0.8099 3189393 PK04_101125 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G08 compound treatment -0.043 -0.0689 -0.15 -0.273 -0.284 -0.92 0.222 0.214168641750228 0.658571264013878 -0.238 -0.2083 3069762 PK04_101126 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G09 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6001 0.7126 3069795 PK04_101127 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G10 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.8253 0.6126 3069763 PK04_101128 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G12 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.135 -0.2605 3189379 PK04_101130 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G15 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.0888 -0.0884 3189505 PK04_101133 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G16 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 0.556 0.548168641750228 1.68562546010466 0.5507 0.3122 3189381 PK04_101134 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G17 compound treatment -0.056 -0.0819 -0.18 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0987 0.2394 3189506 PK04_101135 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G18 compound treatment -0.167 -0.193 -0.42 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.1952 0.2211 3069797 PK04_101136 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5C=CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G19 mock treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G20 mock treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.3651 -0.6413 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G21 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.2433 -0.3899 3189507 PK04_101137 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G22 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1573 -0.2793 3189508 PK04_101138 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 G24 compound treatment -0.045 -0.0709 -0.15 0.375 0.364 1.18 0.667 0.659168641750228 2.02695185461387 1.7658 0.7506 3189509 PK04_101140 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H03 mock treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6265 -0.745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H04 mock treatment 0.043 0.0171 0.04 -0.2 -0.211 -0.68 0.222 0.214168641750228 0.658571264013878 0.006 0.0063 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H05 compound treatment 0.042 0.0161 0.03 -0.3 -0.311 -1.01 -0.111 -0.118831358249772 -0.365407919513759 -0.7741 -0.7203 3189511 PK04_101143 OCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H06 compound treatment 0.065 0.0391 0.08 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -0.7263 -0.7056 3069800 PK04_101144 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H07 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.9486 0.6858 3189512 PK04_101145 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H08 compound treatment 0.063 0.0371 0.08 -0.2 -0.211 -0.68 -0.455 -0.462831358249772 -1.423212241236 -1.171 -0.7405 3069800 PK04_101146 CCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H09 compound treatment 0.174 0.148 0.32 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.1913 -0.2719 3189513 PK04_101147 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H10 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4976 -0.7856 3189510 PK04_101148 CC(C)(CO)N1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 3189514 PK04_101150 CCCCCN(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)C(C)(C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H15 compound treatment 0.026 5.91E-5 0.0 0.222 0.211 0.69 -0.067 -0.0748313582497721 -0.230107366735333 0.2639 0.3642 3069802 PK04_101153 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H16 compound treatment 0.08 0.0541 0.12 -0.3 -0.311 -1.01 -0.1 -0.107831358249772 -0.331582781319152 -0.7073 -0.6614 3189516 PK04_101154 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H17 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8951 0.8324 3189517 PK04_101155 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H18 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1476 0.5668 3189516 PK04_101156 CC(C)(C)N(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H19 mock treatment -0.077 -0.103 -0.22 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.5113 -0.9821 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H20 mock treatment 0.059 0.0331 0.07 -0.364 -0.375 -1.22 -0.167 -0.174831358249772 -0.537608623049938 -0.9725 -0.7294 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H21 compound treatment -0.174 -0.2 -0.43 -0.091 -0.102 -0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.6152 -0.9883 3069803 PK04_101157 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H22 compound treatment 0.167 0.141 0.3 -0.364 -0.375 -1.22 0.0 -0.0078313582497721 -0.0240815250045467 -0.5416 -0.4313 3189518 PK04_101158 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 H24 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3438 -0.6455 3189518 PK04_101160 COc1ccc(cc1)N(CC=C)C(=O)C2N(CCCCCCO)C(=O)C3C(C4OC23C=C4)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.586 0.7191 3189520 PK04_101162 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I03 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.143 0.135168641750228 0.415645271525339 0.6043 0.7508 3069839 PK04_101163 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I04 compound treatment -0.036 -0.0619 -0.13 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.0983 -0.1731 3189521 PK04_101164 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I05 mock treatment 0.227 0.201 0.43 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0183 -0.0296 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I06 mock treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 -0.2345 -0.3575 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I07 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.403 0.5164 3069840 PK04_101165 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I08 compound treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1085 -0.7984 3189522 PK04_101166 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I09 compound treatment -0.174 -0.2 -0.43 -0.25 -0.261 -0.85 0.222 0.214168641750228 0.658571264013878 -0.3579 -0.3095 3189523 PK04_101167 OCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I12 compound treatment -0.094 -0.12 -0.26 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.298 -0.4157 3189640 PK04_101170 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I14 compound treatment 0.0 -0.0259 -0.06 0.067 0.0563 0.18 0.25 0.242168641750228 0.744671615781968 0.5034 0.6547 3189641 PK04_101172 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I15 compound treatment -0.095 -0.121 -0.26 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.1984 0.1793 3069843 PK04_101173 OCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I16 compound treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1318 -0.1741 3189642 PK04_101174 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I17 compound treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 0.1376 0.2108 3069844 PK04_101175 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I18 compound treatment -0.087 -0.113 -0.24 0.375 0.364 1.18 -0.25 -0.257831358249772 -0.792834665791061 0.0855 0.0591 3189643 PK04_101176 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I19 compound treatment 0.083 0.0571 0.12 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.7034 0.8283 3069845 PK04_101177 OCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3189644 PK04_101178 CC(C)C(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I21 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 I24 compound treatment 0.24 0.214 0.46 -0.222 -0.233 -0.76 -0.167 -0.174831358249772 -0.537608623049938 -0.4807 -0.4638 3069846 PK04_101180 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3069847 PK04_101183 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J04 compound treatment -0.174 -0.2 -0.43 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.4611 -0.5305 3189647 PK04_101184 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)O)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J05 mock treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2468 -0.4009 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J06 mock treatment -0.08 -0.106 -0.23 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.9766 -0.9212 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J07 compound treatment -0.097 -0.123 -0.27 -0.1 -0.111 -0.36 0.444 0.436168641750228 1.3412240530323 0.4136 0.2926 3189648 PK04_101185 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J08 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0063 0.0078 3189649 PK04_101186 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J09 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.7936 0.979 3069848 PK04_101187 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3189649 PK04_101188 CCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J12 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2071 0.6769 3189651 PK04_101190 CCCCCN(CC=C)C(=O)C1N(CCCCCCO)C(=O)C2C(C3OC12C=C3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J15 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3122 0.5194 3189652 PK04_101193 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J16 compound treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2422 0.3321 3069850 PK04_101194 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J17 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2259 0.4343 3189653 PK04_101195 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J18 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3069850 PK04_101196 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J19 compound treatment 0.565 0.539 1.16 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.8146 0.6807 3189654 PK04_101197 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J20 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2219 0.5929 3069851 PK04_101198 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J21 mock treatment -0.182 -0.208 -0.45 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.304 -0.4492 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J22 mock treatment 0.429 0.403 0.87 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 0.0819 0.081 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 J24 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2442 -0.4077 3069851 PK04_101200 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2c(Cl)cccc2CO)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K03 compound treatment 0.125 0.0991 0.21 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.7144 0.6678 3069890 PK04_101203 CC(C)N1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3189658 PK04_101204 CC(C)C(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K05 compound treatment 0.208 0.182 0.39 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.401 0.7849 3069891 PK04_101205 CCCCCN1CC=CC23O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K06 compound treatment 0.409 0.383 0.83 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.4428 0.5356 3189659 PK04_101206 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(CO)C(C)C)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K07 mock treatment -0.061 -0.0869 -0.19 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2437 0.5175 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K08 mock treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K09 compound treatment 0.227 0.201 0.43 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.648 0.992 3187684 PK04_101207 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCOC(=O)[C@@H]6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K10 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1476 0.5668 3069892 PK04_101208 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K12 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.7687 0.4869 3187686 PK04_101210 CC(C)C(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K15 mock treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.02 0.0249 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K16 mock treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.5221 -0.5565 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.556 -0.563831358249772 -1.73378851011375 -1.0533 -0.6071 3069894 PK04_101213 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCOC(=O)[C@@H]5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K18 compound treatment -0.341 -0.367 -0.79 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 -0.0965 -0.0937 3187688 PK04_101214 CC(C)C(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K19 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1636 0.5687 3069895 PK04_101215 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K20 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.2107 0.2126 3187689 PK04_101216 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(C(CO)C(C)C)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K21 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3187690 PK04_101217 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCOC(=O)[C@@H]4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K22 compound treatment 0.08 0.0541 0.12 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.5917 -0.5266 3069896 PK04_101218 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 K24 mock treatment -0.167 -0.193 -0.42 0.125 0.114 0.37 -0.141 -0.148831358249772 -0.457658296408141 -0.2898 -0.4016 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L03 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1898 0.3431 3069897 PK04_101221 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L04 compound treatment 0.125 0.0991 0.21 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.089 -0.1134 3187693 PK04_101222 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L05 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1143 0.2101 3187694 PK04_101223 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3187693 PK04_101224 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L07 mock treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 -0.3 -0.307831358249772 -0.946585293948364 -0.8861 -0.8536 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L08 mock treatment 0.0 -0.0259 -0.06 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.6293 -0.622 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L09 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.838 -0.8449 3069898 PK04_101225 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@@H]3C2C(=O)O1)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L10 compound treatment -0.115 -0.141 -0.3 -0.2 -0.211 -0.68 -0.273 -0.280831358249772 -0.863559954743421 -1.0694 -0.9354 3187692 PK04_101226 OCc1cccc(Cl)c1N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L12 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.798 -0.7758 3187696 PK04_101228 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1c(Cl)cccc1CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L15 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1128 -0.2476 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L16 mock treatment 0.04 0.0141 0.03 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.1948 -0.2578 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L17 compound treatment -0.138 -0.164 -0.35 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.0503 -0.1098 3187697 PK04_101231 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L18 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4194 -0.7771 3187698 PK04_101232 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L19 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3998 -0.7729 3069900 PK04_101233 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L20 compound treatment 0.063 0.0371 0.08 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3737 -0.7155 3187698 PK04_101234 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.213 -0.2959 3187699 PK04_101235 CC1CC/C=C\[C@H]2OC34C=CCN(Cc5ccccc5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L22 compound treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 -0.273 -0.280831358249772 -0.863559954743421 -0.9024 -0.9049 3187700 PK04_101236 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c2ccc(CCO)cc2)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 L24 mock treatment 0.043 0.0171 0.04 -0.3 -0.311 -1.01 -0.25 -0.257831358249772 -0.792834665791061 -1.0196 -0.7938 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M02 compound treatment 0.071 0.0451 0.1 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4388 0.6321 3069926 PK04_101238 CC(C)N1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M03 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3187702 PK04_101239 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3069927 PK04_101240 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M05 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.045 -0.0528313582497721 -0.162457090346119 0.0157 0.0562 3187703 PK04_101241 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M06 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1053 -0.228 3187824 PK04_101242 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCC(C)OC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M07 compound treatment 0.083 0.0571 0.12 0.5 0.489 1.59 0.0 -0.0078313582497721 -0.0240815250045467 0.9756 0.6114 3069928 PK04_101243 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M08 compound treatment -0.016 -0.0419 -0.09 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3193 0.6882 3187825 PK04_101244 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M09 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.2764 0.5819 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M12 compound treatment -0.16 -0.186 -0.4 -0.25 -0.261 -0.85 0.4 0.392168641750228 1.20592350025388 -0.0245 -0.016 3069929 PK04_101246 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M14 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M15 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0289 0.0699 3187827 PK04_101247 CCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M16 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.1166 0.1992 3187828 PK04_101248 CC(CO)N1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M17 compound treatment -0.091 -0.117 -0.25 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 -0.1922 -0.3086 3069930 PK04_101249 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M18 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1049 -0.1892 3187829 PK04_101250 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M19 compound treatment -0.053 -0.0789 -0.17 0.25 0.239 0.78 0.375 0.367168641750228 1.12904818617522 1.0028 0.7258 3069931 PK04_101251 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M20 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4081 -0.576 3187830 PK04_101252 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M21 compound treatment 0.083 0.0571 0.12 0.375 0.364 1.18 0.111 0.103168641750228 0.317244869504666 0.938 0.7612 3187831 PK04_101253 OCCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 M24 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.4269 -0.8467 3187833 PK04_101256 CC(CO)N1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N03 compound treatment -0.04 -0.0659 -0.14 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 0.9276 0.5215 3187834 PK04_101259 CCCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N04 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.1803 -0.2671 3069934 PK04_101260 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N05 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3474 0.7697 3187835 PK04_101261 CC1CC/C=C\[C@H]2OC34C=CCN(Cn5nnc6ccccc56)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N06 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.296 -0.813 3069934 PK04_101262 OCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N07 compound treatment -0.095 -0.121 -0.26 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5899 -0.9859 3187836 PK04_101263 CCCCN1CC=CC23O[C@@H]4/C=C\CCC(C)OC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N08 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1269 0.2253 3069935 PK04_101264 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N10 mock treatment -0.047 -0.0729 -0.16 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1555 -0.3041 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N12 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0505 -0.1145 3069935 PK04_101266 CCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N15 compound treatment -0.091 -0.117 -0.25 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4455 0.4133 3069936 PK04_101267 CC1CC/C=C\[C@H]2OC34C=CCN(CCN5CCOCC5)C(=O)[C@H]4N(CCCCCCO)C(=O)[C@@H]3C2C(=O)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N16 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 3187838 PK04_101268 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N17 compound treatment -0.1 -0.126 -0.27 -0.125 -0.136 -0.44 0.25 0.242168641750228 0.744671615781968 0.0185 0.0204 3187839 PK04_101269 CC1CC/C=C\[C@H]2OC34C=CCN(C(=O)[C@H]4N(CCCCCCO)C(=O)[C@]3(C)C2C(=O)O1)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N18 compound treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5976 0.7311 3187838 PK04_101270 CCCCCN(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)c1ccc(CCO)cc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3187840 PK04_101271 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCC(C)OC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3187841 PK04_101272 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N21 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.9864 0.867 3069973 PK04_101273 OCCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N22 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4799 -0.8476 3187841 PK04_101274 CC(C)(C)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 N24 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.364 -0.371831358249772 -1.14338609798971 -0.6589 -0.5757 3187843 PK04_101276 COc1ccc(cc1)N(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O03 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4524 0.9503 3187958 PK04_101279 OCCCCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O04 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.0199 0.0221 3069975 PK04_101280 CCCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O05 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2304 0.6782 3187959 PK04_101281 CC(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O06 compound treatment -0.034 -0.0599 -0.13 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3231 0.6393 3187960 PK04_101282 CC(CO)N1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O07 compound treatment 0.083 0.0571 0.12 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 0.0269 0.0568 3069976 PK04_101283 CCCCCN1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O08 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.182 0.174168641750228 0.535570761488036 0.7271 0.8339 3187961 PK04_101284 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(C(C)CO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O09 compound treatment -0.087 -0.113 -0.24 -0.333 -0.344 -1.12 0.6 0.592168641750228 1.82092601288309 0.2657 0.1235 3069977 PK04_101285 OCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6C=CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O10 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 3187962 PK04_101286 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O12 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O15 compound treatment 0.208 0.182 0.39 -0.375 -0.386 -1.25 0.333 0.325168641750228 0.99989765852309 0.08 0.0484 3187964 PK04_101289 CC(C)(C)N1CC=CC23O[C@@H]4C=CCCOC(=O)C4[C@H]3C(=O)N(CCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O16 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3187965 PK04_101290 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O17 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.4 -0.407831358249772 -1.25408655026297 -0.8797 -0.6892 3069979 PK04_101291 OCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5C=CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O18 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4624 -0.8508 3187966 PK04_101292 CC(CO)N1[C@@H]2C(=O)N(CC=CC32O[C@@H]4/C=C\CCCOC(=O)C4[C@@]3(C)C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O19 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 1.1004 0.7488 3187967 PK04_101293 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc6ccccc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O20 compound treatment 0.174 0.148 0.32 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.4634 -0.5157 3069980 PK04_101294 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(C(C)CO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O21 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.7282 0.7614 3187968 PK04_101295 OCCCCCN1[C@@H]2C(=O)N(CC=CC32O[C@@H]4C=CCCOC(=O)C4[C@H]3C1=O)c5ccc(Cl)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.5 0.492168641750228 1.51342475656848 0.8215 0.5423 3069981 PK04_101296 OCCN1[C@@H]2C(=O)N(Cc3ccccc3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 O24 compound treatment 0.182 0.156 0.34 0.1 0.0893 0.29 0.9 0.892168641750228 2.7434297818269 1.9458 0.7001 3187970 PK04_101298 CC(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P03 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2359 0.4607 3187971 PK04_101301 OCCCCCCN1[C@@H]2C(=O)N(Cn3nnc4ccccc34)CC=CC52O[C@@H]6/C=C\CCCOC(=O)C6[C@H]5C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3069983 PK04_101302 OCCOCCN(C(C(=O)N(CC=C)Cc1ccccc1)c2cccs2)C(=O)/C=C\C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P05 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3187972 PK04_101303 CCCCN1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P06 compound treatment -0.087 -0.113 -0.24 -0.182 -0.193 -0.63 0.3 0.292168641750228 0.898422243939271 0.0165 0.0147 3187973 PK04_101304 OCCOCCc1ccc(cc1)N(C(C(=O)N(CC=C)Cc2ccccc2)c3cccs3)C(=O)/C=C\C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P07 compound treatment 0.227 0.201 0.43 -0.444 -0.455 -1.48 0.0 -0.0078313582497721 -0.0240815250045467 -0.6171 -0.4005 3069985 PK04_101305 CC(C)(C)N1CC=CC23O[C@@H]4/C=C\CCCOC(=O)C4[C@H]3C(=O)N(CCCCCCO)[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P08 compound treatment 0.207 0.181 0.39 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0169 -0.0304 3187974 PK04_101306 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P09 compound treatment -0.227 -0.253 -0.55 0.444 0.433 1.41 0.3 0.292168641750228 0.898422243939271 1.0172 0.5788 3187975 PK04_101307 OCCCCCCN1[C@@H]2C(=O)N(CCN3CCOCC3)CC=CC42O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P10 compound treatment -0.192 -0.218 -0.47 -0.1 -0.111 -0.36 -0.1 -0.107831358249772 -0.331582781319152 -0.6704 -0.9883 3187974 PK04_101308 CCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P12 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.5509 -0.6361 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P15 compound treatment 1.042 1.02 2.15 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 1.8195 0.7992 3187976 PK04_101311 C[C@]12C3[C@H](OC24C=CCN(C(=O)[C@H]4N(CCCCCCO)C1=O)c5ccc(Cl)cc5)/C=C\CCCOC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P16 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 3069301 PK04_101312 CCCCCN(CC=C)C(=O)C(N(CCOCCO)C(=O)/C=C\C(=O)O)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P17 compound treatment 0.292 0.266 0.57 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.7026 0.9597 3187977 PK04_101313 CCN(CC)c1ccc(cc1)N2CC=CC34O[C@@H]5/C=C\CCCOC(=O)C5[C@H]4C(=O)N(CCCCCCO)[C@@H]3C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P18 compound treatment -0.018 -0.0439 -0.09 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1084 0.3257 3069302 PK04_101314 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P19 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 3189130 PK04_101315 CC(C)(C)N(CC=C)C(=O)C1N(C(=O)C2C(C3OC12C=C3)C(=O)O)c4c(Cl)cccc4CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P20 compound treatment -0.033 -0.0589 -0.13 -0.222 -0.233 -0.76 -0.333 -0.340831358249772 -1.04806070853218 -1.1152 -0.8587 3069302 PK04_101316 CC(C)(C)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c1cccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P21 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.621 -0.9957 3189131 PK04_101317 COc1ccc(cc1)N(CC=C)C(=O)C2N(C(=O)C3C(C4OC23C=C4)C(=O)O)c5c(Cl)cccc5CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P22 compound treatment 0.111 0.0851 0.18 -0.067 -0.0777 -0.25 -0.091 -0.0988313582497721 -0.303907668250838 -0.2154 -0.4944 3069303 PK04_101318 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2101 P24 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4306 -0.5684 3069303 PK04_101320 COc1ccc(cc1)N(CC=C)C(=O)C(N(C(=O)/C=C\C(=O)O)C(C)(C)CO)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A02 compound treatment 0.364 0.338 0.73 -0.4 -0.411 -1.34 0.0 -0.0078313582497721 -0.0240815250045467 -0.364 -0.2392 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A03 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.0964 -0.1195 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A04 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.777 -0.9187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A05 compound treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.375 0.367168641750228 1.12904818617522 1.0607 0.8586 3069305 PK04_102005 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A06 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2135 -0.5797 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A07 compound treatment -0.036 -0.0619 -0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.244 0.4022 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A08 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1897 0.2626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A09 compound treatment 0.12 0.0941 0.2 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.6728 0.9256 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A12 compound treatment 0.021 -0.00494 -0.01 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4925 0.5478 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A14 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3175 0.7456 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A15 compound treatment 0.238 0.212 0.46 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 1.0295 0.8977 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A16 compound treatment 0.0 -0.0259 -0.06 0.5 0.489 1.59 -0.222 -0.229831358249772 -0.706734314022971 0.4781 0.2745 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A17 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.004 0.0048 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A18 compound treatment -0.017 -0.0429 -0.09 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5151 0.6954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A19 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A21 compound treatment 0.063 0.0371 0.08 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1962 -0.4852 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 A24 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1457 0.219 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B03 compound treatment -0.048 -0.0739 -0.16 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.7646 -0.8745 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B04 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B05 compound treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2961 0.6062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B06 compound treatment 0.083 0.0571 0.12 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5063 0.6425 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B07 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2098 -0.5687 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B08 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.3171 0.2927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B09 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.8966 0.7795 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B10 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.8444 0.7384 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B12 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4362 0.7499 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B15 compound treatment -0.048 -0.0739 -0.16 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0959 0.2426 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B16 compound treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1186 0.2975 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B17 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2359 -0.5734 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B18 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.222 -0.229831358249772 -0.706734314022971 0.0089 0.0084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B19 compound treatment -0.091 -0.117 -0.25 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.8045 -0.7023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B20 compound treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4318 0.9545 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B21 compound treatment -0.095 -0.121 -0.26 0.5 0.489 1.59 0.667 0.659168641750228 2.02695185461387 1.9382 0.7484 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B22 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5796 0.637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 B24 compound treatment 0.095 0.0691 0.15 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.3601 -0.6301 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C03 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.3185 0.7344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C04 compound treatment 0.077 0.0511 0.11 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0409 0.0815 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C05 compound treatment 0.047 0.0211 0.05 0.5 0.489 1.59 0.7 0.692168641750228 2.12842726919769 2.1735 0.8178 3069360 PK04_102049 COc1ccc(cc1)[Si](C)(C)[C@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C06 compound treatment -0.062 -0.0879 -0.19 0.286 0.275 0.9 -0.5 -0.507831358249772 -1.56158780657758 -0.4943 -0.2731 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C07 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.3631 0.3907 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C08 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C09 compound treatment 0.182 0.156 0.34 -0.333 -0.344 -1.12 0.091 0.0831686417502279 0.255744618241744 -0.3032 -0.2538 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C10 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.5394 -0.9784 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C12 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3054 -0.3771 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C15 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C16 mock treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3742 -0.818 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C17 compound treatment 0.148 0.122 0.26 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3263 0.7774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C18 compound treatment 0.28 0.254 0.55 0.444 0.433 1.41 0.111 0.103168641750228 0.317244869504666 1.3127 0.85 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C19 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2146 0.6903 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C20 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C21 compound treatment -0.043 -0.0689 -0.15 0.778 0.767 2.49 -0.455 -0.462831358249772 -1.423212241236 0.5328 0.1853 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C22 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.4125 0.7141 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 C24 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 0.7219 0.6589 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D03 compound treatment 0.0 -0.0259 -0.06 0.182 0.171 0.56 -0.375 -0.382831358249772 -1.17721123618432 -0.3904 -0.2995 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D04 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.0054 -0.01 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D05 compound treatment -0.031 -0.0569 -0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0923 0.2698 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D06 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3424 0.5773 3188362 PK04_102070 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D07 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1279 -0.133 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D08 compound treatment 0.059 0.0331 0.07 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.7674 0.7711 3069401 PK04_102072 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D09 compound treatment -0.04 -0.0659 -0.14 0.4 0.389 1.27 0.364 0.356168641750228 1.09522304798062 1.281 0.7626 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D10 compound treatment -0.04 -0.0659 -0.14 0.333 0.322 1.05 0.083 0.0751686417502279 0.231144517736576 0.6564 0.6064 3069402 PK04_102074 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D12 mock treatment 0.593 0.567 1.22 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 0.4364 0.2923 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D15 mock treatment 0.172 0.146 0.31 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.4659 -0.5193 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D16 mock treatment 0.038 0.0121 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2536 -0.573 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D17 compound treatment -0.147 -0.173 -0.37 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1562 0.2656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3069404 PK04_102078 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D19 compound treatment -0.036 -0.0619 -0.13 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.5352 0.4848 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D20 compound treatment -0.056 -0.0819 -0.18 0.364 0.353 1.15 0.1 0.0921686417502279 0.283419731310059 0.7248 0.6059 3069405 PK04_102080 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D21 compound treatment 0.0 -0.0259 -0.06 0.667 0.656 2.13 0.2 0.192168641750228 0.590920987624665 1.5408 0.6957 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D22 compound treatment -0.154 -0.18 -0.39 0.3 0.289 0.94 0.3 0.292168641750228 0.898422243939271 0.8378 0.6172 3069440 PK04_102082 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 D24 compound treatment -0.08 -0.106 -0.23 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 0.8946 0.6949 3069441 PK04_102084 O[C@H](CC=C)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E02 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1326 -0.2868 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E03 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1123 -0.7901 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E04 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.8006 0.8405 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E05 compound treatment 1.696 1.67 2.71 3.0 2.99 5.02 12.2 12.1921686417502 6.22858957584635 8.0576 0.954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E06 compound treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0277 -0.0546 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E07 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E08 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1648 0.5725 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E09 mock treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2182 0.5839 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E12 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.1192 -0.1667 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E14 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E15 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2977 0.7622 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E16 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0425 0.1066 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E17 mock treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.592 0.9978 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E18 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.252 -0.3229 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E19 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5998 0.7918 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E20 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.4859 0.4413 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E21 compound treatment -0.043 -0.0689 -0.15 -0.25 -0.261 -0.85 0.111 0.103168641750228 0.317244869504666 -0.3919 -0.4274 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 E24 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.182 -0.189831358249772 -0.583733811497129 -0.624 -0.8504 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F04 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 3069264 PK04_102104 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F05 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F06 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5525 -0.7469 3188498 PK04_102106 CSc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F08 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3069441 PK04_102108 O[C@H](CC=C)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F10 mock treatment 0.136 0.11 0.24 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.5257 -0.6069 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F12 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4592 0.941 3069270 PK04_102110 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F15 compound treatment 0.136 0.11 0.24 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4878 0.9931 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F16 compound treatment -0.227 -0.253 -0.55 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.5843 -0.575 3069312 PK04_102114 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F17 mock treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1051 0.1501 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F18 mock treatment -0.13 -0.156 -0.34 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.6973 -0.7645 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F19 compound treatment -0.087 -0.113 -0.24 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 0.9235 0.6707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F20 compound treatment -0.146 -0.172 -0.37 0.0 -0.0107 -0.03 0.875 0.867168641750228 2.66655446774825 1.3055 0.4849 3069314 PK04_102116 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F21 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3459 0.7349 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F22 compound treatment -0.043 -0.0689 -0.15 -0.143 -0.154 -0.5 0.545 0.537168641750228 1.65180032191005 0.5794 0.3345 3188625 PK04_102118 O[C@@H](CC=C)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 F24 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.4031 -0.4895 3069318 PK04_102120 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G03 mock treatment -0.04 -0.0659 -0.14 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.6885 -0.8724 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G04 mock treatment 0.217 0.191 0.41 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.3916 0.7761 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G05 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2267 0.6715 3069321 PK04_102123 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G06 compound treatment 0.538 0.512 1.1 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.5726 0.4746 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G07 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1506 -0.2959 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G08 compound treatment -0.258 -0.284 -0.61 0.111 0.1 0.33 -0.083 -0.0908313582497721 -0.27930756774567 -0.3264 -0.4365 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G09 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.6282 0.6779 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G10 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.2574 0.342 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G12 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.182 0.174168641750228 0.535570761488036 0.6736 0.7716 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G15 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3188633 PK04_102133 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G16 compound treatment 0.292 0.266 0.57 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.4849 0.7537 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G17 compound treatment 0.074 0.0481 0.1 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2342 0.6827 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G18 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2168 -0.3649 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G19 mock treatment 0.033 0.00706 0.02 0.0 -0.0107 -0.03 -0.136 -0.143831358249772 -0.442283233592411 -0.2666 -0.6006 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G20 mock treatment 0.697 0.671 1.45 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.593 0.3953 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G22 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5154 0.7569 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 G24 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2473 -0.558 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H03 mock treatment -0.115 -0.141 -0.3 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 -0.1751 -0.2954 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H04 mock treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 0.333 0.325168641750228 0.99989765852309 -0.0473 -0.0365 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H05 compound treatment -0.034 -0.0599 -0.13 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.086 -0.0865 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H06 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2586 0.5086 3188362 PK04_102144 C[C@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H07 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.4244 0.3713 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H08 compound treatment -0.104 -0.13 -0.28 0.273 0.262 0.85 0.111 0.103168641750228 0.317244869504666 0.5138 0.5397 3069452 PK04_102146 CSc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H09 compound treatment 0.083 0.0571 0.12 0.4 0.389 1.27 0.091 0.0831686417502279 0.255744618241744 0.9494 0.7319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H10 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.7411 0.6438 3069454 PK04_102148 COc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H12 compound treatment 0.333 0.307 0.66 0.1 0.0893 0.29 0.083 0.0751686417502279 0.231144517736576 0.6833 0.9004 3069456 PK04_102150 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H15 compound treatment 0.042 0.0161 0.03 0.3 0.289 0.94 0.111 0.103168641750228 0.317244869504666 0.7462 0.7513 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H16 compound treatment 0.217 0.191 0.41 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.1663 0.2439 3069460 PK04_102154 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H17 compound treatment -0.091 -0.117 -0.25 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4141 -0.8142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H18 compound treatment -0.154 -0.18 -0.39 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 0.7857 0.4329 3069461 PK04_102156 COc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H19 mock treatment 0.16 0.134 0.29 0.2 0.189 0.62 -0.091 -0.0988313582497721 -0.303907668250838 0.3468 0.4656 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H20 mock treatment -0.071 -0.0969 -0.21 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.3329 -0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H21 compound treatment 0.0 -0.0259 -0.06 0.4 0.389 1.27 0.4 0.392168641750228 1.20592350025388 1.3947 0.7974 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H22 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.667 0.659168641750228 2.02695185461387 1.2138 0.5979 3069504 PK04_102158 O[C@H](CC=C)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 H24 compound treatment -0.333 -0.359 -0.77 -0.222 -0.233 -0.76 -0.167 -0.174831358249772 -0.537608623049938 -1.1939 -0.9881 3069401 PK04_102160 CO[C@H](C=C)[C@H](O)c1ccc(OC)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I02 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I03 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4712 -0.8493 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I04 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.196 0.3583 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I05 mock treatment 0.12 0.0941 0.2 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1207 0.2158 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I06 mock treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.41 -0.4601 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I07 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 3188766 PK04_102165 COc1ccc(cc1)[Si](C)(C)[C@@H](CCn2cc(nn2)[C@H](O)c3ccccc3)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I08 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.01 -0.0121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I09 compound treatment 0.136 0.11 0.24 0.25 0.239 0.78 0.455 0.447168641750228 1.37504919122691 1.3801 0.8638 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I12 compound treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 -0.2949 -0.4875 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I14 compound treatment 0.041 0.0151 0.03 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.4413 0.8509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I15 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3161 -0.5456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I16 compound treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 0.25 0.242168641750228 0.744671615781968 0.0866 0.1007 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I17 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.1487 -0.1887 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I18 compound treatment -0.087 -0.113 -0.24 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.2121 -0.3562 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I19 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1387 -0.2662 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I20 compound treatment -0.022 -0.0479 -0.1 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2907 -0.7623 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I21 mock treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2541 -0.4015 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 I24 compound treatment 0.087 0.0611 0.13 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4588 0.6554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J03 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.42 0.8612 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J04 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4299 0.576 3069711 PK04_102184 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J05 mock treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.5466 0.6405 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J06 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J07 compound treatment 0.179 0.153 0.33 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0405 -0.082 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J08 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1915 -0.5713 3069714 PK04_102186 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J09 compound treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2997 0.3686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 3069716 PK04_102188 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J12 compound treatment -0.348 -0.374 -0.81 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.734 -0.7985 3069744 PK04_102190 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J15 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.143 0.135168641750228 0.415645271525339 0.8915 0.7095 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J16 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.0939 0.1315 3188898 PK04_102194 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J17 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0524 0.1214 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J18 compound treatment -0.103 -0.129 -0.28 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1809 -0.3 3069504 PK04_102196 O[C@H](CC=C)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J19 compound treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5347 0.9844 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J20 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3069264 PK04_102198 C[C@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J21 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J22 mock treatment 0.087 0.0611 0.13 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -0.8213 -0.7391 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 J24 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.6672 0.792 3188901 PK04_102200 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K03 compound treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2347 0.7259 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K04 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K05 compound treatment 3.036 3.01 3.32 0.667 0.656 2.13 0.444 0.436168641750228 1.3412240530323 3.9256 0.941 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K06 compound treatment -0.119 -0.145 -0.31 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.3768 0.3595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K07 mock treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.7553 0.833 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K08 mock treatment 0.245 0.219 0.47 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4471 0.7783 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K09 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0503 0.0782 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K10 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.071 0.0631686417502279 0.194244366978823 0.3467 0.824 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K12 compound treatment 0.037 0.0111 0.02 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.6728 0.7659 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K15 mock treatment 0.083 0.0571 0.12 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.3725 -0.6676 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K16 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K17 compound treatment -0.037 -0.0629 -0.14 0.333 0.322 1.05 0.1 0.0921686417502279 0.283419731310059 0.6903 0.631 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K18 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.4874 0.3449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K19 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.143 0.135168641750228 0.415645271525339 0.7077 0.8711 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K20 compound treatment 0.15 0.124 0.27 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2654 -0.4565 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K21 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.7698 0.6643 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K22 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 -0.2131 -0.2633 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 K24 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.4433 -0.4565 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L03 compound treatment 0.056 0.0301 0.06 0.455 0.444 1.44 0.0 -0.0078313582497721 -0.0240815250045467 0.8575 0.5929 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3069907 PK04_102222 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L06 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.6806 0.6652 3069909 PK04_102224 C[C@@H](C=C)[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.2136 -0.7443 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L08 mock treatment 0.111 0.0851 0.18 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 0.0618 0.1252 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L09 compound treatment 0.038 0.0121 0.03 0.222 0.211 0.69 0.364 0.356168641750228 1.09522304798062 1.044 0.8073 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L10 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.063 0.0551686417502279 0.169644266473655 0.2333 0.6843 3069912 PK04_102226 COc1ccc(NC(=O)O[C@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L12 compound treatment -0.059 -0.0849 -0.18 -0.1 -0.111 -0.36 -0.235 -0.242831358249772 -0.74670947734387 -0.7446 -0.8771 3069746 PK04_102228 OCCOc1ccc(cc1)[C@@H](O)CC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L15 mock treatment -0.308 -0.334 -0.72 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.9188 -0.8261 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L16 mock treatment -0.071 -0.0969 -0.21 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.7571 -0.9051 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L17 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.547 0.9996 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L18 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1583 -0.7211 3069953 PK04_102232 CO[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L19 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.182 0.174168641750228 0.535570761488036 0.82 0.7566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L20 compound treatment -0.308 -0.334 -0.72 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.2721 -0.3513 3069956 PK04_102234 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L21 compound treatment -0.12 -0.146 -0.31 0.273 0.262 0.85 0.077 0.0691686417502279 0.2126944423577 0.4335 0.4644 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L22 compound treatment 0.037 0.0111 0.02 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.7991 0.8268 3069961 PK04_102236 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 L24 mock treatment -0.111 -0.137 -0.3 -0.1 -0.111 -0.36 -0.455 -0.462831358249772 -1.423212241236 -1.1999 -0.8013 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M02 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.7285 0.6517 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M03 compound treatment -0.167 -0.193 -0.42 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.1355 0.2178 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M04 compound treatment -0.059 -0.0849 -0.18 0.111 0.1 0.33 0.375 0.367168641750228 1.12904818617522 0.7344 0.6175 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M05 compound treatment -0.077 -0.103 -0.22 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2696 0.5024 3069277 PK04_102241 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M06 compound treatment 0.043 0.0171 0.04 0.375 0.364 1.18 0.4 0.392168641750228 1.20592350025388 1.4013 0.8288 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M07 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.9002 0.9229 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M08 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M09 mock treatment -0.13 -0.156 -0.34 0.375 0.364 1.18 -0.3 -0.307831358249772 -0.946585293948364 -0.0568 -0.0366 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M12 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.0958 0.1632 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M14 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M15 compound treatment 0.13 0.104 0.22 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.4987 0.4348 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M16 compound treatment 0.167 0.141 0.3 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.6109 0.731 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M17 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.125 0.117168641750228 0.36029504538871 0.9891 0.6797 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M18 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2832 0.5899 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M19 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.389 0.853 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M20 compound treatment -0.023 -0.0489 -0.11 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2993 0.4481 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M21 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0368 -0.0738 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 M24 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.0927 -0.1744 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N03 compound treatment 0.045 0.0191 0.04 0.556 0.545 1.77 -0.125 -0.132831358249772 -0.408458095397804 0.8115 0.4459 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N04 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 3069716 PK04_102260 CO[C@@H](C=C)[C@@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N05 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0275 0.0695 3069417 PK04_102262 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N07 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.264 0.6854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N08 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.6513 0.5952 3069421 PK04_102264 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N09 mock treatment 0.0 -0.0259 -0.06 -0.625 -0.636 -2.07 0.25 0.242168641750228 0.744671615781968 -0.7955 -0.362 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N10 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3193 -0.803 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3069424 PK04_102266 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N15 compound treatment -0.095 -0.121 -0.26 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2848 0.3469 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N16 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1621 -0.7174 3069404 PK04_102268 C[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N17 compound treatment 0.059 0.0331 0.07 0.333 0.322 1.05 -0.25 -0.257831358249772 -0.792834665791061 0.1884 0.1432 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N18 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3189269 PK04_102270 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N19 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N20 compound treatment 0.238 0.212 0.46 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.2392 -0.2484 3069270 PK04_102272 CO[C@@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N21 compound treatment 0.238 0.212 0.46 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.3895 0.4257 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N22 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.556 0.548168641750228 1.68562546010466 0.4516 0.2393 3070279 PK04_102274 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 N24 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.1573 0.2697 3189270 PK04_102276 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O03 compound treatment -0.125 -0.151 -0.33 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.2312 -0.4063 3189272 PK04_102279 COc1ccc(cc1)[Si](C)(C)[C@@H](CC(=O)N2CCC[C@H]2CO)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O04 compound treatment -0.114 -0.14 -0.3 0.273 0.262 0.85 0.667 0.659168641750228 2.02695185461387 1.4885 0.6706 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O05 compound treatment 0.077 0.0511 0.11 0.333 0.322 1.05 0.375 0.367168641750228 1.12904818617522 1.3204 0.855 3070282 PK04_102281 COc1ccc(cc1)[Si](C)(C)[C@H](CC(=O)N(CCO)Cc2ccccc2)/C=C/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O06 compound treatment -0.16 -0.186 -0.4 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.1059 -0.1192 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O07 compound treatment 0.087 0.0611 0.13 -0.3 -0.311 -1.01 0.111 0.103168641750228 0.317244869504666 -0.324 -0.3037 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O08 compound treatment 0.514 0.488 1.05 0.111 0.1 0.33 0.143 0.135168641750228 0.415645271525339 1.0358 0.8797 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O09 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.8 0.792168641750228 2.4359285255123 1.2186 0.4949 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O10 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.0502 0.0471 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O12 mock treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 -0.4 -0.407831358249772 -1.25408655026297 -0.5498 -0.4233 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O15 compound treatment 0.087 0.0611 0.13 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.2485 0.3261 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O16 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2396 0.4706 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O17 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.7831 0.7443 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O18 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3876 0.5863 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O19 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.5254 0.5221 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O20 compound treatment 0.244 0.218 0.47 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.3848 0.733 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O22 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0553 0.1707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 O24 compound treatment 0.318 0.292 0.63 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.6538 0.5606 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P03 compound treatment 0.192 0.166 0.36 0.3 0.289 0.94 0.333 0.325168641750228 0.99989765852309 1.327 0.9354 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P04 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 3070290 PK04_102302 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P05 compound treatment 0.185 0.159 0.34 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3611 0.7709 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P06 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.0636 -0.0853 3069907 PK04_102304 C[C@H](C=C)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P07 compound treatment -0.28 -0.306 -0.66 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 -0.0916 -0.1078 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P08 compound treatment -0.154 -0.18 -0.39 -0.3 -0.311 -1.01 0.1 0.0921686417502279 0.283419731310059 -0.6435 -0.5753 3069314 PK04_102306 CO[C@H](C=C)[C@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P09 compound treatment 0.038 0.0121 0.03 0.091 0.0803 0.26 0.545 0.537168641750228 1.65180032191005 1.1194 0.6693 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P10 compound treatment 0.037 0.0111 0.02 0.889 0.878 2.86 0.636 0.628168641750228 1.93162646515635 2.7776 0.8057 3189396 PK04_102308 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)C=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P12 mock treatment -0.192 -0.218 -0.47 -0.222 -0.233 -0.76 -0.273 -0.280831358249772 -0.863559954743421 -1.2066 -0.9727 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P15 compound treatment -0.074 -0.0999 -0.22 0.3 0.289 0.94 0.222 0.214168641750228 0.658571264013878 0.7989 0.6838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P16 compound treatment -0.04 -0.0659 -0.14 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2594 0.4103 3070292 PK04_102312 OCCOc1ccc(cc1)[C@H](O)CC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P17 compound treatment 0.037 0.0111 0.02 0.333 0.322 1.05 -0.111 -0.118831358249772 -0.365407919513759 0.4078 0.3674 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P18 compound treatment 0.083 0.0571 0.12 0.3 0.289 0.94 0.3 0.292168641750228 0.898422243939271 1.1328 0.867 3070294 PK04_102314 CO[C@@H](C=C)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P19 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3303 0.4357 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P20 compound treatment -0.08 -0.106 -0.23 -0.3 -0.311 -1.01 -0.1 -0.107831358249772 -0.331582781319152 -0.9064 -0.8336 3070290 PK04_102316 C[C@@H](C=C)[C@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P21 compound treatment 0.308 0.282 0.61 0.3 0.289 0.94 0.25 0.242168641750228 0.744671615781968 1.3241 0.9844 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P22 compound treatment -0.37 -0.396 -0.85 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.7145 -0.771 3070295 PK04_102318 COc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2102 P24 compound treatment -0.143 -0.169 -0.36 -0.1 -0.111 -0.36 -0.25 -0.257831358249772 -0.792834665791061 -0.8758 -0.9279 3414053 PK04_102320 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3)([C@H](O2)c4ccccc4)C(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A02 compound treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3305 -0.7689 3189402 PK04_103002 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A03 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 3070298 PK04_103003 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A04 compound treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2997 0.3686 3189403 PK04_103004 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A05 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.308 -0.3883 3070299 PK04_103005 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A06 compound treatment -0.091 -0.117 -0.25 0.05 0.0393 0.13 0.0 -0.0078313582497721 -0.0240815250045467 -0.0856 -0.3019 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A07 compound treatment -0.048 -0.0739 -0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.126 -0.7639 3070300 PK04_103007 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A08 compound treatment 0.217 0.191 0.41 -0.11 -0.121 -0.39 0.125 0.117168641750228 0.36029504538871 0.2193 0.3257 3189405 PK04_103008 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A09 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.5625 0.7418 3189406 PK04_103009 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1cccc(OCCO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A12 compound treatment 0.125 0.0991 0.21 0.25 0.239 0.78 0.091 0.0831686417502279 0.255744618241744 0.7202 0.8509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A14 mock treatment 0.174 0.148 0.32 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.0444 -0.0495 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A15 compound treatment -0.087 -0.113 -0.24 0.571 0.56 1.82 -0.111 -0.118831358249772 -0.365407919513759 0.7002 0.3737 3070356 PK04_103013 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A16 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2972 0.5168 3189409 PK04_103014 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A17 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3608 -0.5031 3070357 PK04_103015 CC(C)C(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3189410 PK04_103016 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A19 compound treatment -0.167 -0.193 -0.42 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.7433 -0.7871 3070358 PK04_103017 COCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccccc1OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A20 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3189411 PK04_103018 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3037 0.7261 3070359 PK04_103019 CCCCC(=C)C(=O)CC[C@H](OC(=O)C)c1ccc(CO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 A24 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2109 0.6838 3189413 PK04_103022 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B03 compound treatment 0.182 0.156 0.34 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.7853 0.7134 3189526 PK04_103025 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B04 compound treatment -0.28 -0.306 -0.66 -0.2 -0.211 -0.68 0.333 0.325168641750228 0.99989765852309 -0.1989 -0.1442 3189527 PK04_103026 OCCCC1=CC(C2CC2)N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B05 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.1903 0.2859 3070362 PK04_103027 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B06 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3915 0.8579 3189528 PK04_103028 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B07 compound treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 3070363 PK04_103029 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3189529 PK04_103030 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3c5ccc(CO)cc5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B09 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5235 0.7475 3189530 PK04_103031 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B10 compound treatment 0.16 0.134 0.29 -0.222 -0.233 -0.76 -0.3 -0.307831358249772 -0.946585293948364 -0.8164 -0.6554 3070364 PK04_103032 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4ccc(CN5CCCC5)cc4)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B12 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3054 -0.3771 3189532 PK04_103034 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B15 compound treatment -0.038 -0.0639 -0.14 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 0.7199 0.5085 3070365 PK04_103035 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B16 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.586 0.7967 3189533 PK04_103036 CC1C=C(CCCO)C/C(=N/P(=O)(Oc2ccccc2)Oc3ccccc3)/N1Cc4cccc(OC(F)(F)F)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B17 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.1166 -0.1365 3070366 PK04_103037 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B18 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.444 0.436168641750228 1.3412240530323 0.4104 0.2894 3189534 PK04_103038 CN1C(=O)C2C(C3C(N(Cc4sc5ccccc5c4Cl)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B19 compound treatment 0.227 0.201 0.43 0.125 0.114 0.37 0.667 0.659168641750228 2.02695185461387 1.6351 0.7765 3189535 PK04_103039 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B20 compound treatment 0.13 0.104 0.22 -0.25 -0.261 -0.85 0.2 0.192168641750228 0.590920987624665 -0.0186 -0.0176 3070367 PK04_103040 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B21 compound treatment 0.05 0.0241 0.05 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3191 0.5918 3189536 PK04_103041 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B22 compound treatment 0.769 0.743 1.6 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.8909 0.556 3189537 PK04_103042 CN1C(=O)C2C(C3C(N(C)C2C=C3c4ccc(CO)cc4)c5cccs5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 B24 compound treatment -0.231 -0.257 -0.55 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.4005 -0.5509 3189538 PK04_103044 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C03 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2354 -0.3823 3189540 PK04_103047 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C04 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0474 0.1087 3070370 PK04_103048 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C05 compound treatment 0.0 -0.0259 -0.06 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.6913 -0.6178 3189541 PK04_103049 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C06 compound treatment 0.12 0.0941 0.2 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5148 0.9731 3189542 PK04_103050 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C07 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.161 0.1433 3070371 PK04_103051 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C08 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4416 -0.6423 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C09 compound treatment -0.125 -0.151 -0.33 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.634 -0.9896 3070372 PK04_103053 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C10 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2426 0.4638 3189544 PK04_103054 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C12 mock treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C15 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0798 -0.1518 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C16 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C17 compound treatment -0.12 -0.146 -0.31 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.6102 0.5487 3070427 PK04_103057 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C18 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1038 -0.19 3189660 PK04_103058 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@H](OC(=O)c2ccncc2)c3ccccc3OCCO)/C(=C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C19 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1038 -0.19 3070428 PK04_103059 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C20 compound treatment 0.087 0.0611 0.13 -0.062 -0.0727 -0.24 0.0 -0.0078313582497721 -0.0240815250045467 -0.0743 -0.2737 3189661 PK04_103060 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C21 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2924 0.5962 3189662 PK04_103061 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C22 compound treatment 0.1 0.0741 0.16 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.4148 0.3756 3070429 PK04_103062 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 C24 compound treatment 0.1 0.0741 0.16 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.4148 0.3756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D03 compound treatment -0.16 -0.186 -0.4 -0.182 -0.193 -0.63 0.111 0.103168641750228 0.317244869504666 -0.4099 -0.507 3070431 PK04_103067 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D04 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3798 0.771 3189666 PK04_103068 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D05 compound treatment -0.12 -0.146 -0.31 0.444 0.433 1.41 0.111 0.103168641750228 0.317244869504666 0.8149 0.5514 3189667 PK04_103069 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D06 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2915 0.7575 3189668 PK04_103070 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D07 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.4136 0.4117 3070432 PK04_103071 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D08 compound treatment 1.0 0.974 2.1 0.222 0.211 0.69 -0.154 -0.161831358249772 -0.49763345972904 1.3217 0.5836 3189669 PK04_103072 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3CCCO)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D09 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.161 0.2773 3070433 PK04_103073 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D10 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.3278 -0.6355 3189670 PK04_103074 NC(=O)N1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D12 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4976 -0.7856 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D15 mock treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.2062 0.3108 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D16 mock treatment -0.113 -0.139 -0.3 2.1 2.09 4.47 0.412 0.404168641750228 1.24282365101163 3.1258 0.6722 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D17 compound treatment -0.189 -0.215 -0.46 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 0.7177 0.5431 3189672 PK04_103077 CC(C)C(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D18 compound treatment -0.068 -0.0939 -0.2 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1817 -0.3447 3189673 PK04_103078 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D19 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3411 0.5753 3070435 PK04_103079 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D20 compound treatment 0.171 0.145 0.31 -0.222 -0.233 -0.76 -0.059 -0.0668313582497721 -0.205507266230164 -0.3748 -0.4441 3189674 PK04_103080 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)CC2)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D21 compound treatment 0.077 0.0511 0.11 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 1.0375 0.8517 3189675 PK04_103081 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D22 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.7418 0.6632 3070436 PK04_103082 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 D24 compound treatment 0.136 0.11 0.24 0.625 0.614 2.0 1.222 1.21416864175023 3.37538876152577 3.2389 0.8243 3070437 PK04_103084 CN1CCC(=CC1C2CC2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E02 mock treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.143 -0.150831358249772 -0.463808321534433 -0.5807 -0.9263 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E03 compound treatment -0.05 -0.0759 -0.16 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.0663 0.0813 3189677 PK04_103085 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E04 compound treatment -0.083 -0.109 -0.23 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4555 0.4241 3070438 PK04_103086 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E05 compound treatment -0.036 -0.0619 -0.13 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5549 -0.6895 3189678 PK04_103087 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E06 compound treatment -0.136 -0.162 -0.35 -0.375 -0.386 -1.25 -0.125 -0.132831358249772 -0.408458095397804 -1.1613 -0.8513 3189679 PK04_103088 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E07 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.403 0.5164 3189680 PK04_103089 COCC(=C)C(=O)CC[C@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E08 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.1151 0.1637 3070490 PK04_103090 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E09 mock treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3302 0.7594 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E12 compound treatment 0.217 0.191 0.41 -0.375 -0.386 -1.25 0.1 0.0921686417502279 0.283419731310059 -0.3225 -0.2389 3070491 PK04_103092 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E14 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.282 0.493 3187706 PK04_103094 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccccc1OCCO)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E15 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.509 0.6605 3070492 PK04_103095 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E16 compound treatment -0.068 -0.0939 -0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0575 0.1494 3187707 PK04_103096 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E17 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E18 mock treatment -0.111 -0.137 -0.3 -0.1 -0.111 -0.36 0.333 0.325168641750228 0.99989765852309 0.1991 0.1805 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E19 compound treatment -0.045 -0.0709 -0.15 -0.125 -0.136 -0.44 0.25 0.242168641750228 0.744671615781968 0.087 0.099 3070493 PK04_103097 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E20 compound treatment 0.238 0.212 0.46 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.8963 0.937 3187708 PK04_103098 CC(C)C(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E21 compound treatment -0.139 -0.165 -0.36 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 0.5866 0.5217 3187709 PK04_103099 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 E24 compound treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 -0.0473 -0.0674 3187711 PK04_103102 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F03 compound treatment 0.28 0.254 0.55 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.3512 0.9669 3070495 PK04_103103 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F04 compound treatment 0.0 -0.0259 -0.06 -0.556 -0.567 -1.84 0.125 0.117168641750228 0.36029504538871 -0.8879 -0.4728 3187712 PK04_103104 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F05 compound treatment -0.174 -0.2 -0.43 0.1 0.0893 0.29 6.444 6.43616864175023 5.66987364391226 3.1923 0.5607 3070496 PK04_103105 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F06 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 3187713 PK04_103106 CN1C(C2CC2)C3C4C(C1C=C3c5ccc(CO)cc5)C(=O)N(C(=O)N)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F07 compound treatment 0.08 0.0541 0.12 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.1538 0.206 3070497 PK04_103107 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F08 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 3187714 PK04_103108 OCCCC1=CC(C2CC2)N(Cc3cc4OCOc4cc3Br)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F09 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1305 -0.3608 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F10 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F12 compound treatment 0.04 0.0141 0.03 0.778 0.767 2.49 -0.182 -0.189831358249772 -0.583733811497129 1.1207 0.4374 3070498 PK04_103110 CC1C=C(CCCO)CCN1Cc2cccc(OC(F)(F)F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F15 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5657 0.9997 3187717 PK04_103113 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F16 compound treatment -0.044 -0.0699 -0.15 0.0 -0.0107 -0.03 -0.154 -0.161831358249772 -0.49763345972904 -0.3944 -0.7568 3187718 PK04_103114 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F17 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4251 -0.8541 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F18 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3070500 PK04_103115 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1cccc(OCCO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F20 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4042 -0.8078 3187719 PK04_103116 OCCCC1=CC(N(Cc2sc3ccccc3c2Cl)CC1)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F21 compound treatment 3.292 3.27 3.4 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 2.2548 0.6367 3070501 PK04_103117 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccccc1OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F22 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.5648 0.8855 3187720 PK04_103118 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4sc5ccccc5c4Cl)CC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 F24 compound treatment -0.118 -0.144 -0.31 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1728 0.3248 3070502 PK04_103120 CN1C(C2C3C(C1C=C2c4ccc(CO)cc4)C(=O)N(C(=O)N)C3=O)c5cccs5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G03 mock treatment -0.075 -0.101 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1596 -0.7199 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G04 mock treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G05 compound treatment -0.045 -0.0709 -0.15 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.507 -0.9474 3070503 PK04_103123 CC(C)C(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G06 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.0746 0.1394 3187724 PK04_103124 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G07 compound treatment 0.12 0.0941 0.2 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.7082 0.6633 3070504 PK04_103125 COCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G08 compound treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1531 -0.3 3187725 PK04_103126 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G09 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.0385 0.0675 3187726 PK04_103127 CCCCC(=C)C(=O)CC[C@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G10 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.727 0.719168641750228 2.21145260840264 1.5624 0.6957 3070543 PK04_103128 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G12 compound treatment -0.036 -0.0619 -0.13 -0.143 -0.154 -0.5 -0.455 -0.462831358249772 -1.423212241236 -1.1872 -0.784 3187844 PK04_103130 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G15 compound treatment -0.111 -0.137 -0.3 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.0311 0.0348 3070545 PK04_103133 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G16 compound treatment 0.107 0.0811 0.17 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.9139 0.8147 3187846 PK04_103134 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G17 compound treatment -0.296 -0.322 -0.69 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.4347 -0.6251 3070546 PK04_103135 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G18 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3187847 PK04_103136 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G19 mock treatment 0.043 0.0171 0.04 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0014 -0.0029 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G20 mock treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G21 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3211 -0.4068 3070547 PK04_103137 COCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G22 compound treatment -0.192 -0.218 -0.47 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 -0.0072 -0.0065 3187848 PK04_103138 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 G24 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.455 0.447168641750228 1.37504919122691 0.8374 0.6069 3187849 PK04_103140 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(CO)o1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H03 mock treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.4213 -0.8424 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H04 mock treatment 0.231 0.205 0.44 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4184 0.7673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H05 compound treatment 0.038 0.0121 0.03 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.6657 -0.7312 3187851 PK04_103143 CCCCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3187852 PK04_103144 CN1C(C2C3C(C1C=C2CCCO)C(=O)N(C(=O)N)C3=O)c4ccc(CN5CCCC5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H07 compound treatment -0.043 -0.0689 -0.15 0.667 0.656 2.13 0.25 0.242168641750228 0.744671615781968 1.576 0.6959 3070550 PK04_103145 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H08 compound treatment 0.216 0.19 0.41 -0.1 -0.111 -0.36 0.357 0.349168641750228 1.0736979600386 0.6487 0.5387 3187853 PK04_103146 CC1C2C3C(C(C=C2CCCO)N1Cc4cccc(OC(F)(F)F)c4)C(=O)N(C(=O)N)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H09 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3654 0.7518 3070551 PK04_103147 COCC(=C)C(=O)CC[C@@H](OC(=O)C)c1ccc(CO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3070552 PK04_103148 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H12 compound treatment -0.125 -0.151 -0.33 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.6387 0.6002 3070553 PK04_103150 CN1CCC(=CC1c2cccs2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H15 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.081 0.232 3070554 PK04_103153 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(OCCO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H16 compound treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.4633 0.6308 3187857 PK04_103154 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3187858 PK04_103155 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H18 compound treatment -0.1 -0.126 -0.27 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3784 -0.8383 3070555 PK04_103156 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)CC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H19 mock treatment -0.042 -0.0679 -0.15 0.2 0.189 0.62 0.1 0.0921686417502279 0.283419731310059 0.4344 0.6266 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H20 mock treatment 0.054 0.0281 0.06 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.3483 -0.7334 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H21 compound treatment 0.043 0.0171 0.04 -0.273 -0.284 -0.92 -0.2 -0.207831358249772 -0.639084037633758 -0.8802 -0.784 3187859 PK04_103157 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3cccc(OCCO)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H22 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.182 0.174168641750228 0.535570761488036 0.1215 0.188 3070556 PK04_103158 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3CCCO)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 H24 compound treatment -0.273 -0.299 -0.64 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.219 0.178 3070597 PK04_103160 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I02 compound treatment 0.174 0.148 0.32 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.2593 -0.4109 3187862 PK04_103162 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3070598 PK04_103163 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I04 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2163 0.4967 3187863 PK04_103164 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I05 mock treatment 0.208 0.182 0.39 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6492 0.9994 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I06 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.2275 -0.3633 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I07 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 0.8494 0.8328 3070599 PK04_103165 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I08 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6277 -0.7466 3187864 PK04_103166 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I09 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.1724 -0.2323 3187865 PK04_103167 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3187978 PK04_103170 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I14 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3187979 PK04_103172 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I15 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 3070602 PK04_103173 CC(C)C(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I16 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2354 -0.3823 3187980 PK04_103174 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I17 compound treatment -0.143 -0.169 -0.36 0.125 0.114 0.37 0.4 0.392168641750228 1.20592350025388 0.7005 0.5334 3070603 PK04_103175 COCC(=C=CC[C@H](O)c1ccc(CO)o1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I18 compound treatment 0.125 0.0991 0.21 0.375 0.364 1.18 0.111 0.103168641750228 0.317244869504666 0.9903 0.7956 3187981 PK04_103176 COCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I19 compound treatment 0.107 0.0811 0.17 -0.143 -0.154 -0.5 0.2 0.192168641750228 0.590920987624665 0.1536 0.1936 3070604 PK04_103177 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I20 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.5502 -0.9306 3187982 PK04_103178 CC(C)C(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I21 mock treatment -0.012 -0.0379 -0.08 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5085 0.7235 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 I24 compound treatment -0.024 -0.0499 -0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0961 -0.8309 3070605 PK04_103180 CCCCC(=C)/C(=C/C[C@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cnc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J03 compound treatment 0.13 0.104 0.22 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.2798 -0.388 3070606 PK04_103183 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.5541 -0.5248 3187986 PK04_103184 CN1CCC(=CC1c2ccc(CN3CCCC3)cc2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J05 mock treatment 0.048 0.0221 0.05 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0071 0.0132 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J06 mock treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.083 -0.0908313582497721 -0.27930756774567 -0.5302 -0.9782 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J07 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4897 0.703 3187987 PK04_103185 COCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccccc3OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J08 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4507 0.7119 3070607 PK04_103186 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)CC1)c3ccc(CN4CCCC4)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J09 compound treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 -0.1 -0.107831358249772 -0.331582781319152 -0.2697 -0.501 3187988 PK04_103187 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1ccccc1c2ccccc2C(=O)O)c3ccc(CO)o3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J10 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.027 0.0371 3070608 PK04_103188 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)CC1)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J12 compound treatment 0.125 0.0991 0.21 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.5574 -0.5963 3070609 PK04_103190 CN1CCC(=CC1C2CC2)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J15 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.375 0.367168641750228 1.12904818617522 0.9697 0.8105 3070610 PK04_103193 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J16 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.5469 0.6991 3187992 PK04_103194 NC(=O)N1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J17 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4712 -0.8493 3070654 PK04_103195 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J18 compound treatment -0.167 -0.193 -0.42 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -1.1375 -0.9645 3187993 PK04_103196 CN1C(C2CC2)C3C4C(C1C=C3CCCO)C(=O)N(C(=O)N)C4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J19 compound treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5172 0.994 3070655 PK04_103197 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J20 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 3.5 3.49216864175023 4.9612490406075 3.2287 0.6446 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J21 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J22 mock treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1944 0.5911 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 J24 compound treatment -0.042 -0.0679 -0.15 1.0 0.989 3.22 -0.2 -0.207831358249772 -0.639084037633758 1.4034 0.4275 3070656 PK04_103200 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)CCCO)C(=O)OCCS(=O)(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K03 compound treatment 0.292 0.266 0.57 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.1095 0.1616 3070657 PK04_103203 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K04 compound treatment -0.038 -0.0639 -0.14 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3032 0.4324 3187998 PK04_103204 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K05 compound treatment -0.103 -0.129 -0.28 0.556 0.545 1.77 0.444 0.436168641750228 1.3412240530323 1.6374 0.7309 3070658 PK04_103205 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K06 compound treatment -0.333 -0.359 -0.77 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 -0.064 -0.0618 3187999 PK04_103206 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K07 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K08 mock treatment 0.385 0.359 0.77 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.1504 -0.1394 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K09 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1405 -0.3952 3188000 PK04_103207 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K10 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1855 0.2913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K12 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3188109 PK04_103210 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K15 mock treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.6383 -0.8021 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K16 mock treatment -0.099 -0.125 -0.27 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1895 -0.6949 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0117 0.0321 3070661 PK04_103213 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K18 compound treatment -0.385 -0.411 -0.89 -0.333 -0.344 -1.12 0.222 0.214168641750228 0.658571264013878 -0.7763 -0.4943 3188111 PK04_103214 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K19 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6708 0.8739 3188112 PK04_103215 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K20 compound treatment 0.031 0.00506 0.01 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.5038 0.8033 3070662 PK04_103216 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K21 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3188113 PK04_103217 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K22 compound treatment 0.174 0.148 0.32 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.7446 0.9205 3188114 PK04_103218 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 K24 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4748 -0.7227 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L03 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2393 -0.3934 3070664 PK04_103221 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2cccc(OCCO)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L04 compound treatment 0.087 0.0611 0.13 0.2 0.189 0.62 -0.3 -0.307831358249772 -0.946585293948364 -0.1151 -0.1013 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L05 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5885 0.7999 3070665 PK04_103223 CCCCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L06 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 -0.0349 -0.0402 3188117 PK04_103224 CS(=O)(=O)CCOC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L07 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L08 mock treatment -0.108 -0.134 -0.29 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1852 0.3564 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L09 compound treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.5898 0.8761 3188118 PK04_103225 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccccc2OCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L10 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.455 0.447168641750228 1.37504919122691 1.1371 0.7908 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L12 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 0.0987 0.1043 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L15 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.7092 -0.7977 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L16 mock treatment 0.2 0.174 0.38 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.194 0.3144 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L17 compound treatment -0.058 -0.0839 -0.18 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2783 0.3915 3070709 PK04_103231 CC(C)C(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L18 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3188123 PK04_103232 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2cccs2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L19 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.509 0.6605 3070710 PK04_103233 COCC(=C)C(=O)CC[C@@H](OC(=O)c1cccnc1)c2ccc(CO)o2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L20 compound treatment -0.062 -0.0879 -0.19 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4197 0.4373 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.455 0.447168641750228 1.37504919122691 0.7416 0.5387 3070711 PK04_103235 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L22 compound treatment 0.385 0.359 0.77 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 1.0923 0.6259 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 L24 mock treatment 0.2 0.174 0.38 0.4 0.389 1.27 -0.182 -0.189831358249772 -0.583733811497129 0.6104 0.4229 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M02 compound treatment -0.136 -0.162 -0.35 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.443 0.4908 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M03 compound treatment 0.048 0.0221 0.05 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4102 0.5953 3070713 PK04_103239 CCCCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M04 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3666 -0.8413 3188127 PK04_103240 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M05 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.0673 -0.128 3188128 PK04_103241 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M06 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6148 0.8121 3070714 PK04_103242 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M07 compound treatment -0.037 -0.0629 -0.14 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 -0.1029 -0.2064 3188237 PK04_103243 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M09 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M12 compound treatment -0.187 -0.213 -0.46 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4765 -0.8399 3188239 PK04_103246 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M14 mock treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.42 0.8612 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M15 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3070716 PK04_103247 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 3188240 PK04_103248 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(CO)o1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M17 compound treatment 4.609 4.58 3.7 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 2.2638 0.5977 3070717 PK04_103249 COCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M18 compound treatment -0.042 -0.0679 -0.15 0.25 0.239 0.78 0.375 0.367168641750228 1.12904818617522 1.0165 0.7371 3188241 PK04_103250 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccccc1OCCO)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M19 compound treatment 0.043 0.0171 0.04 0.143 0.132 0.43 0.2 0.192168641750228 0.590920987624665 0.6108 0.8346 3188242 PK04_103251 CCCCC(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M20 compound treatment -0.071 -0.0969 -0.21 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2313 0.4819 3070718 PK04_103252 COC(=O)c1ccc(OC)c(c1)/C(=C\C[C@@H](OC(=O)C)c2ccccc2OCCO)/C(=C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M21 compound treatment -0.136 -0.162 -0.35 -0.1 -0.111 -0.36 0.333 0.325168641750228 0.99989765852309 0.168 0.1502 3188243 PK04_103253 CC(C)C(=C=CC[C@H](O)c1ccc(OCCO)cc1)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 M24 compound treatment -0.073 -0.0989 -0.21 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5738 -0.7297 3070768 PK04_103256 COCC(=C)/C(=C/C[C@@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N03 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.25 0.242168641750228 0.744671615781968 1.211 0.7595 3070772 PK04_103259 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N04 compound treatment 0.13 0.104 0.22 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.2892 -0.5166 3188248 PK04_103260 CS(=O)(=O)CCOC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OCCS(=O)(=O)C)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N05 compound treatment -0.318 -0.344 -0.74 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.462 -0.6221 3188249 PK04_103261 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N07 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.137 -0.2381 3070060 PK04_103263 CC(C)C(=C=CC[C@@H](O)c1cccc(OCCO)c1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N08 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.2498 0.3332 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N09 mock treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.1588 -0.2662 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N10 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N12 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0063 0.0125 3188252 PK04_103266 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1C2CC2)c3ccc(CO)cc3)C(=O)OCCS(=O)(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N15 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3070062 PK04_103267 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N16 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3188253 PK04_103268 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)c3ccc(CO)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N17 compound treatment -0.029 -0.0549 -0.12 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.519 -0.6775 3070063 PK04_103269 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N18 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4802 0.6398 3188254 PK04_103270 CN1C=C(C(=O)OCCS(=O)(=O)C)C(=CC(=CC1c2ccc(CN3CCCC3)cc2)CCCO)C(=O)OCCS(=O)(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N19 compound treatment 0.261 0.235 0.51 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4933 0.7843 3070064 PK04_103271 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N20 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2955 0.7611 3188255 PK04_103272 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N21 compound treatment -0.182 -0.208 -0.45 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.3499 -0.5072 3070065 PK04_103273 CCCCC(=C=CC[C@@H](O)c1ccc(CO)o1)CCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N22 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 0.7972 0.7808 3188256 PK04_103274 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2sc3ccccc3c2Cl)c4ccc(CN5CCCC5)cc4)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 N24 compound treatment -0.126 -0.152 -0.33 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.3095 0.3235 3188257 PK04_103276 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2cccs2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O03 compound treatment -0.071 -0.0969 -0.21 -0.222 -0.233 -0.76 0.25 0.242168641750228 0.744671615781968 -0.1275 -0.1178 3188259 PK04_103279 CC(C)C(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.3017 -0.3512 3188369 PK04_103280 CCCCC(=C)/C(=C/C[C@@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cnc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O05 compound treatment 0.03 0.00406 0.01 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0402 -0.0792 3070068 PK04_103281 COCC(=C=CC[C@H](O)c1cccc(OCCO)c1)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O06 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0882 -0.2227 3188370 PK04_103282 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4521 -0.8708 3070069 PK04_103283 CCCCC(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O08 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4592 0.5799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O09 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4104 0.45 3188372 PK04_103285 CC(C)C(=C=CC[C@H](O)c1ccccc1OCCO)C[C@H](O)c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O10 compound treatment 0.143 0.117 0.25 0.375 0.364 1.18 -0.222 -0.229831358249772 -0.706734314022971 0.4215 0.3006 3070070 PK04_103286 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(CO)o2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O12 mock treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.048 -0.0924 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O15 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4138 0.8498 3070071 PK04_103289 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3188375 PK04_103290 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccccc2OCCO)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O17 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2182 0.5839 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O18 compound treatment -0.148 -0.174 -0.37 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1354 0.2367 3188376 PK04_103292 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O19 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 0.8351 0.7822 3188377 PK04_103293 COCC(=C)/C(=C/C[C@H](OC(=O)C)c1ccc(OCCO)cc1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O20 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.2498 0.3332 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O21 compound treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.8223 -0.9221 3188378 PK04_103295 CCCCC(=C)/C(=C/C[C@H](OC(=O)C)c1cccc(OCCO)c1)/c2cc(ccc2OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O22 compound treatment -0.16 -0.186 -0.4 -0.091 -0.102 -0.33 0.1 0.0921686417502279 0.283419731310059 -0.2586 -0.437 3188379 PK04_103296 CCCCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2cccc(OCCO)c2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 O24 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 -0.091 -0.0988313582497721 -0.303907668250838 0.345 0.3134 3188380 PK04_103298 COCC(=C)/C(=C/C[C@@H](OC(=O)c1ccncc1)c2ccc(OCCO)cc2)/c3cc(ccc3OC)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P03 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3188382 PK04_103301 CCCCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P04 compound treatment -0.134 -0.16 -0.34 0.444 0.433 1.41 0.5 0.492168641750228 1.51342475656848 1.488 0.7099 3070118 PK04_103302 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P05 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3188383 PK04_103303 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P06 compound treatment -0.08 -0.106 -0.23 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2509 0.3463 3070119 PK04_103304 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cccc(OC(F)(F)F)c3)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P07 compound treatment 0.0 -0.0259 -0.06 -0.667 -0.678 -2.2 0.333 0.325168641750228 0.99989765852309 -0.727 -0.3004 3188384 PK04_103305 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P08 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.3 -0.307831358249772 -0.946585293948364 -0.3905 -0.3894 3188385 PK04_103306 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3ccc(CN4CCCC4)cc3)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P09 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 3070120 PK04_103307 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P10 compound treatment 0.231 0.205 0.44 -0.2 -0.211 -0.68 0.25 0.242168641750228 0.744671615781968 0.2897 0.2624 3188386 PK04_103308 NC(=O)N1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3c5ccc(CO)cc5)c6cccs6)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P12 mock treatment 0.04 0.0141 0.03 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 1.0272 0.5792 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P15 compound treatment -0.12 -0.146 -0.31 -0.4 -0.411 -1.34 -0.5 -0.507831358249772 -1.56158780657758 -1.8541 -0.892 3188388 PK04_103311 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P16 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3070122 PK04_103312 COP(=O)(OC)/N=C\1/CC(=CC(N1C)c2ccc(CN3CCCC3)cc2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P17 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0202 -0.4159 3188389 PK04_103313 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P18 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.778 0.770168641750228 2.36827824912309 1.1067 0.4608 3188390 PK04_103314 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3cc4OCOc4cc3Br)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P19 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4773 0.6917 3070123 PK04_103315 CC(C)C(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P20 compound treatment -0.01 -0.0359 -0.08 0.222 0.211 0.69 0.4 0.392168641750228 1.20592350025388 1.0482 0.754 3188503 PK04_103316 COP(=O)(OC)/N=C\1/CC(=CC(C)N1Cc2cccc(OC(F)(F)F)c2)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4184 0.5115 3188504 PK04_103317 COCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P22 compound treatment -0.034 -0.0599 -0.13 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0792 0.2483 3070124 PK04_103318 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cc3OCOc3cc2Br)c4ccc(CN5CCCC5)cc4)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2103 P24 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1215 0.4094 3188506 PK04_103320 COP(=O)(OC)/N=C\1/CC(=CC(C2CC2)N1Cc3sc4ccccc4c3Cl)c5ccc(CO)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A02 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 -0.935 -0.9489 3188507 PK04_107002 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(o3)c4ccc(Cl)c(Cl)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A03 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A04 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2441 0.7002 3070126 PK04_107004 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A05 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.1187 0.1319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A06 compound treatment -0.045 -0.0709 -0.15 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5816 0.4869 3070127 PK04_107006 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A07 compound treatment 0.087 0.0611 0.13 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5113 0.6476 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A08 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 3070128 PK04_107008 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3CO[Si](C(C)C)(C(C)C)c31 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A09 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6148 0.8121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A12 compound treatment -0.041 -0.0669 -0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2948 -0.8115 3188513 PK04_107012 CCCCCCc1nc(CCCc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCCCCC)n2)cc4CO[Si](C(C)C)(C(C)C)c41 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A14 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A15 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.42 0.8612 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A16 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 1.0E-4 2.0E-4 3188514 PK04_107014 CCCCCCc1nc(c2ccc(o2)c3ccc(Cl)c(Cl)c3)c(C)c4CO[Si](C(C)C)(C(C)C)c41 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A17 compound treatment -0.039 -0.0649 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1148 -0.7848 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A18 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.7923 0.6322 3070178 PK04_107016 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3cc(C)c(OC)c(C)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A19 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A20 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.268 0.6866 3070179 PK04_107018 CCCCCCc1nc(c(C)c2CO[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 A24 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.4855 0.9727 3070181 PK04_107022 CCCCCCc1nc(C2CC2)c(C)c3CO[Si](C(C)C)(C(C)C)c31 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B03 compound treatment -0.107 -0.133 -0.29 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6161 -0.7613 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B04 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B05 compound treatment -0.027 -0.0529 -0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0998 -0.8203 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B06 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1113 0.1413 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B07 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.1166 -0.1365 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B08 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B09 compound treatment -0.08 -0.106 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4004 -0.8052 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B10 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0505 -0.1145 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B12 compound treatment 0.333 0.307 0.66 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.495 0.5095 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B15 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.3903 0.7497 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B16 compound treatment -0.04 -0.0659 -0.14 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.7298 -0.8565 3070186 PK04_107036 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8c7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B17 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3742 -0.818 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B18 compound treatment -0.167 -0.193 -0.42 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.1825 0.2748 3188646 PK04_107038 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B19 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0847 -0.1559 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B20 compound treatment -0.175 -0.201 -0.43 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.3149 -0.4833 3188647 PK04_107040 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cc3ccccc3o2)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B21 compound treatment -0.048 -0.0739 -0.16 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2875 -0.8336 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B22 compound treatment -0.14 -0.166 -0.36 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.418 -0.8548 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 B24 compound treatment -0.094 -0.12 -0.26 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.4636 0.5344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C03 compound treatment -0.111 -0.137 -0.3 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4127 -0.8352 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C04 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3152 -0.6446 3070235 PK04_107048 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4cc(C)c(OC)c(C)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C05 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5061 0.703 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3070236 PK04_107050 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)c4ccc(OC)nc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C07 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8329 0.7871 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C08 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.6883 0.6236 3188655 PK04_107052 CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)cc3[C@@H](O[Si](C(C)C)(C(C)C)c31)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C09 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.0435 -0.0892 3220705 PK04_107053 CCc1oc(CC[C@@H](CO)NC(=O)NCCn2cc(nn2)C3(O)CCCCC3)c(C(=O)OC)c1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2278 -0.7325 3188656 PK04_107054 CCCCCCc1nc(cc2[C@@H](O[Si](C(C)C)(C(C)C)c21)c3ccccc3)C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C12 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0194 -0.0433 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C15 mock treatment -0.077 -0.103 -0.22 0.1 0.0893 0.29 -0.25 -0.257831358249772 -0.792834665791061 -0.4182 -0.479 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C16 mock treatment 0.115 0.0891 0.19 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2853 0.7522 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C17 compound treatment 0.207 0.181 0.39 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7939 0.954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3070242 PK04_107058 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C19 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2017 -0.5566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C20 compound treatment -0.04 -0.0659 -0.14 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4782 0.632 3070245 PK04_107060 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C21 compound treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.055 0.0965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C22 compound treatment -0.139 -0.165 -0.36 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.23 0.2688 3070527 PK04_107062 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 C24 compound treatment -0.13 -0.156 -0.34 -0.25 -0.261 -0.85 0.091 0.0831686417502279 0.255744618241744 -0.5357 -0.5658 3070530 PK04_107064 CC(C)[Si]1(OCc2cc(nc(c21)c3ccccc3)C4CC4)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D03 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.1808 0.226 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D04 compound treatment 0.115 0.0891 0.19 -0.333 -0.344 -1.12 -0.111 -0.118831358249772 -0.365407919513759 -0.7452 -0.6256 3188779 PK04_107068 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)Cc7ccc8ccccc8c7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D05 compound treatment 0.037 0.0111 0.02 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3965 0.5764 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D06 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.6395 0.7858 3070579 PK04_107070 CC(=O)OC(CC=C)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c4cccc5ccccc45)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D07 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D08 compound treatment 0.031 0.00506 0.01 -0.091 -0.102 -0.33 0.111 0.103168641750228 0.317244869504666 -0.0014 -0.003 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D09 compound treatment 0.13 0.104 0.22 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.4448 0.9945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D10 compound treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.064 -0.0902 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D12 mock treatment 0.52 0.494 1.07 0.4 0.389 1.27 0.5 0.492168641750228 1.51342475656848 2.2195 0.9899 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D15 mock treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1084 0.2799 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D16 mock treatment 0.24 0.214 0.46 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2438 0.3622 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D17 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D18 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2767 -0.428 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D19 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2449 0.5052 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D20 compound treatment -0.034 -0.0599 -0.13 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.1187 -0.2494 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D21 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.4269 -0.8467 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D22 compound treatment 0.148 0.122 0.26 0.091 0.0803 0.26 0.091 0.0831686417502279 0.255744618241744 0.4503 0.9999 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 D24 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0948 0.2672 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E02 mock treatment -0.037 -0.0629 -0.14 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5425 -0.9281 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E03 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E04 compound treatment 0.095 0.0691 0.15 -0.125 -0.136 -0.44 -0.086 -0.0938313582497721 -0.288532605435108 -0.3353 -0.6122 3070690 PK04_107086 CCCCCCc1nc(cc2CO[Si](C(C)C)(C(C)C)c21)C(=C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E05 compound treatment 0.063 0.0371 0.08 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0122 0.1348 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3070694 PK04_107088 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E07 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.2859 -0.3477 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E08 compound treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 -0.333 -0.340831358249772 -1.04806070853218 -1.2297 -0.9226 3188910 PK04_107090 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)c5ccc(o5)c6ccc(Cl)c(Cl)c6)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E09 mock treatment -0.174 -0.2 -0.43 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 -0.0436 -0.0498 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E12 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 -0.083 -0.0908313582497721 -0.27930756774567 -0.5912 -0.9903 3070742 PK04_107092 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E14 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3070746 PK04_107094 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(Cc4ccccc4)n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E15 compound treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2004 -0.5529 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E16 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 3070750 PK04_107096 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(n2)c4ccc(Oc5ccccc5)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E17 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E18 mock treatment -0.278 -0.304 -0.66 0.375 0.364 1.18 -0.3 -0.307831358249772 -0.946585293948364 -0.241 -0.1459 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3220747 PK04_107097 COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCCC2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E20 compound treatment -0.174 -0.2 -0.43 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.2602 -0.2419 3188915 PK04_107098 CC(C)[Si]1(OCc2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E21 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0045 -0.0078 3220749 PK04_107099 COC(=O)c1c(CC[C@@H](CO)NC(=O)NCC(C)C)oc(C(=O)Cc2ccccc2)c1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 E24 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.2333 -0.3408 3070808 PK04_107102 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccc(Oc4ccccc4)cc3)C5CC5)c6ccccc6)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F03 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F04 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0175 0.0375 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F05 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F06 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.202 -0.3255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F07 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2186 -0.5486 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F08 compound treatment 0.567 0.541 1.17 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 1.0336 0.7714 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F09 mock treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.3274 0.3963 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F10 mock treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.714 -0.8508 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F12 compound treatment -0.087 -0.113 -0.24 0.375 0.364 1.18 0.2 0.192168641750228 0.590920987624665 0.8844 0.6571 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F15 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F16 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F17 mock treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F18 mock treatment 0.077 0.0511 0.11 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.7208 0.8338 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F19 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F21 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1756 0.2729 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 F24 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3763 0.7825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G03 mock treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G04 mock treatment 0.027 0.00106 0.0 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.6351 -0.7842 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G05 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.0035 0.9748 3220775 PK04_107123 COC(=O)c1c(CC[C@@H](CO)NC(=O)Nc2nc[nH]n2)oc(C(=O)Cc3ccccc3)c1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G06 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0877 -0.1798 3070081 PK04_107124 CC(C)[Si]1(OCc2c1c(nc(c3ccc(o3)c4ccc(Cl)c(Cl)c4)c2C)c5ccccc5)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G07 compound treatment 0.304 0.278 0.6 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5205 0.7622 3189039 PK04_107125 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G08 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.2574 0.342 3189040 PK04_107126 COc1c(C)cc(cc1C)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G09 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.7901 0.98 3070086 PK04_107127 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(CCCNC(=N)N)nn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G10 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4279 0.9474 3189041 PK04_107128 COc1ccc(cn1)c2nc(c3c(CO[Si]3(C(C)C)C(C)C)c2C)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0194 -0.0433 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G15 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 3189043 PK04_107133 N[C@@H](Cc1ccccc1)Cn2cc(nn2)C3(O)CCCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G16 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0861 0.2385 3189044 PK04_107134 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(n2)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G17 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 3070143 PK04_107135 N[C@@H](Cc1ccccc1)Cn2cc(nn2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G18 compound treatment -0.094 -0.12 -0.26 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.7729 -0.9444 3189045 PK04_107136 CC(C)[Si]1(O[C@H](c2cc(nc(c21)c3ccccc3)C4CC4)c5ccccc5)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G19 mock treatment 0.13 0.104 0.22 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.7206 0.6723 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G20 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G21 compound treatment -0.08 -0.106 -0.23 0.222 0.211 0.69 0.4 0.392168641750228 1.20592350025388 0.961 0.6832 3070191 PK04_107137 N[C@@H](Cc1ccccc1)C(=O)NCc2cn(Cc3ccccc3)nn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G22 compound treatment -0.043 -0.0689 -0.15 0.333 0.322 1.05 -0.182 -0.189831358249772 -0.583733811497129 0.1822 0.1507 3189046 PK04_107138 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)c4ccc(o4)c5ccc(Cl)c(Cl)c5)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 G24 compound treatment -0.071 -0.0969 -0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0537 0.1385 3189047 PK04_107140 COc1c(C)cc(cc1C)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H03 mock treatment 0.286 0.26 0.56 -0.091 -0.102 -0.33 0.222 0.214168641750228 0.658571264013878 0.5131 0.5541 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H04 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.6655 0.7047 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H05 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.7323 -0.8587 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H06 compound treatment 0.043 0.0171 0.04 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.5758 -0.5696 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H07 compound treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 -0.273 -0.280831358249772 -0.863559954743421 -0.9024 -0.9049 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H08 compound treatment 0.209 0.183 0.39 0.1 0.0893 0.29 -0.1 -0.107831358249772 -0.331582781319152 0.2041 0.3449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H09 compound treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.091 0.0831686417502279 0.255744618241744 -0.0401 -0.0905 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H10 compound treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2442 -0.6661 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H12 compound treatment -0.08 -0.106 -0.23 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2096 0.319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H15 compound treatment -0.031 -0.0569 -0.12 -0.091 -0.102 -0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.4727 -0.9309 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H16 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2915 0.7575 3189164 PK04_107154 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H17 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H18 compound treatment 0.038 0.0121 0.03 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.1519 0.5763 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H19 mock treatment 0.077 0.0511 0.11 -0.091 -0.102 -0.33 -0.083 -0.0908313582497721 -0.27930756774567 -0.2885 -0.6462 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H20 mock treatment 0.057 0.0311 0.07 -0.091 -0.102 -0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.3276 -0.7217 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H21 compound treatment -0.167 -0.193 -0.42 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 -0.3144 -0.5271 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H22 compound treatment -0.241 -0.267 -0.58 0.2 0.189 0.62 -0.077 -0.0848313582497721 -0.260857492366793 -0.1275 -0.1445 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 H24 compound treatment 0.269 0.243 0.52 -0.111 -0.122 -0.4 -0.083 -0.0908313582497721 -0.27930756774567 -0.0871 -0.1221 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I02 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1475 0.227 3189169 PK04_107162 COc1ccc(cn1)c2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I03 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.3409 -0.5613 3071180 PK04_107163 OC(=O)[C@H](Cc1ccccc1)n2cc(nn2)c3ccccn3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I04 compound treatment -0.057 -0.0829 -0.18 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3342 -0.8186 3189170 PK04_107164 COc1cc(Cc2cc3CO[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I05 mock treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6265 -0.745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I06 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I07 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5445 0.7431 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I08 compound treatment 0.077 0.0511 0.11 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3871 -0.5061 3189171 PK04_107166 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I09 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I14 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1226 0.1956 3189287 PK04_107172 COc1c(C)cc(cc1C)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I15 compound treatment 0.364 0.338 0.73 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5839 0.7339 3071184 PK04_107173 COc1ccc(cc1)[C@H]2OC[C@@H]3C[C@@H](Cc4ccccc4)C(=O)N23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I16 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1613 -0.3837 3189288 PK04_107174 COc1ccc(cn1)c2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I17 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5445 0.7431 3071185 PK04_107175 COc1ccc(cc1)[C@H]2OC[C@@H]3CC4(CC=CC4)C(=O)N23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I18 compound treatment 0.083 0.0571 0.12 0.25 0.239 0.78 -0.333 -0.340831358249772 -1.04806070853218 -0.0849 -0.0647 3189289 PK04_107176 COc1cc(Cc2cc3[C@@H](O[Si](C(C)C)(C(C)C)c3c(CCc4ccccc4)n2)c5ccccc5)cc(OC)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I19 compound treatment 0.875 0.849 1.83 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 1.417 0.7283 3071186 PK04_107177 COc1ccc(cc1)[C@H]2OC[C@@H]3CCC(=O)N23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I20 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1453 -0.2961 3189171 PK04_107178 CC(C)[Si]1(OCc2cc(nc(CCc3ccccc3)c21)C4CC4)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I21 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2806 0.7558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 I24 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4361 -0.8689 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J03 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J04 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6069 0.9979 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J05 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2926 0.7502 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J06 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J07 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1858 -0.3303 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J08 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.324 0.7546 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J09 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2717 0.6927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J10 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J12 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2244 0.5989 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J15 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.7489 0.6526 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J16 compound treatment 0.545 0.519 1.12 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.5986 0.4846 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J17 compound treatment 0.059 0.0331 0.07 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2418 0.6377 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J18 compound treatment 0.227 0.201 0.43 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.2402 -0.3241 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J19 compound treatment -0.045 -0.0709 -0.15 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1598 -0.2831 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J20 compound treatment 0.091 0.0651 0.14 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.7134 0.8374 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J21 mock treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2572 0.471 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J22 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2937 0.5995 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 J24 compound treatment -0.072 -0.0979 -0.21 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3334 -0.8448 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K03 compound treatment -0.05 -0.0759 -0.16 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2469 0.3874 3071253 PK04_107203 COC(=O)c1c(CC[C@@H](CO)NC(=O)N(C)Cc2ccccc2)oc(C(=O)OCC=C)c1C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K04 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.2438 -0.3141 3189416 PK04_107204 CCCCCCC#C[Si](OCC#CC)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K05 compound treatment -0.073 -0.0989 -0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0513 0.1313 3189417 PK04_107205 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N[C@@H](Cc3ccccc3)Cn4cc(COC2=O)nn4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K06 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4225 0.7529 3071254 PK04_107206 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccccc2)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K07 mock treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.191 -0.3365 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K08 mock treatment 0.174 0.148 0.32 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.1971 0.3595 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K09 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3219 0.7591 3071255 PK04_107207 NC(=N)NCC#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K10 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1972 -0.3437 3189418 PK04_107208 CC#CCO[Si](C#Cc1ccccc1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K12 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2899 0.5895 3071256 PK04_107210 CC(C)[Si](O[C@@H](C#C)c1ccccc1)(C#Cc2ccc(Oc3ccccc3)cc2)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K15 mock treatment -0.035 -0.0609 -0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3181 -0.762 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K16 mock treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K17 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 1035256 PK04_107213 C#CCNCc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K18 compound treatment -0.154 -0.18 -0.39 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1475 0.2467 3189421 PK04_107214 CC(C)[Si](Oc1ccccc1Br)(C#CCCCC#N)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K19 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1966 -0.3658 3071258 PK04_107215 CC(C)[C@H](N=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K20 compound treatment -0.176 -0.202 -0.44 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.6084 -0.8345 3189422 PK04_107216 CC[C@@H](O[Si](C#CCCCC#N)(C(C)C)C(C)C)C#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3189423 PK04_107217 [N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K22 compound treatment 0.304 0.278 0.6 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.7083 0.9441 3071259 PK04_107218 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#Cc4ccccc4)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 K24 mock treatment -0.24 -0.266 -0.57 0.375 0.364 1.18 -0.182 -0.189831358249772 -0.583733811497129 0.0158 0.011 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L03 compound treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.7476 -0.9059 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L04 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.68 -0.8077 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L05 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2269 -0.3802 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L06 compound treatment 0.081 0.0551 0.12 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1531 -0.4033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L07 mock treatment 0.231 0.205 0.44 0.2 0.189 0.62 0.182 0.174168641750228 0.535570761488036 0.9198 0.9912 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L08 mock treatment 0.241 0.215 0.46 0.182 0.171 0.56 0.1 0.0921686417502279 0.283419731310059 0.7529 0.9675 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L09 compound treatment -0.077 -0.103 -0.22 -0.1 -0.111 -0.36 -0.077 -0.0848313582497721 -0.260857492366793 -0.4865 -0.9793 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L10 compound treatment 0.161 0.135 0.29 0.091 0.0803 0.26 0.077 0.0691686417502279 0.2126944423577 0.4417 0.9921 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L12 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 -0.0147 -0.0457 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L15 mock treatment -0.12 -0.146 -0.31 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.4033 -0.8427 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L16 mock treatment -0.24 -0.266 -0.57 -0.091 -0.102 -0.33 0.1 0.0921686417502279 0.283419731310059 -0.3582 -0.4976 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L17 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L18 compound treatment -0.042 -0.0679 -0.15 0.3 0.289 0.94 -0.222 -0.229831358249772 -0.706734314022971 0.0505 0.0426 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L19 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.3396 -0.5799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L20 compound treatment -0.074 -0.0999 -0.22 0.364 0.353 1.15 0.0 -0.0078313582497721 -0.0240815250045467 0.5249 0.449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L21 compound treatment 0.2 0.174 0.38 -0.273 -0.284 -0.92 -0.385 -0.392831358249772 -1.20796136181578 -1.0132 -0.6473 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L22 compound treatment -0.025 -0.0509 -0.11 -0.1 -0.111 -0.36 0.25 0.242168641750228 0.744671615781968 0.1588 0.1903 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 L24 mock treatment 0.148 0.122 0.26 0.111 0.1 0.33 0.083 0.0751686417502279 0.231144517736576 0.4737 0.9897 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M02 compound treatment -0.032 -0.0579 -0.12 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.5461 0.664 3071266 PK04_107238 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCc4ccccc4)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M03 compound treatment 0.304 0.278 0.6 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.123 0.9984 3189551 PK04_107239 COc1cccc(C[C@@]2(C[C@@H](CO)NC2=O)C(=O)OCc3ccccc3)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M04 compound treatment 0.174 0.148 0.32 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.058 -0.114 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M05 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 0.0498 0.088 3071267 PK04_107241 CN(C)S(=O)(=O)NCC#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M06 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1331 0.2346 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M07 compound treatment 0.32 0.294 0.63 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.135 0.1843 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M08 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0359 -0.0796 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M09 mock treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0843 -0.1546 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M12 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.515 0.8204 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M14 mock treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2053 -0.3773 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M15 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M16 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2441 0.7002 3189557 PK04_107248 CCCC#C[Si](O[C@H](CC)c1cn(Cc2ccccc2)nn1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M17 compound treatment 0.364 0.338 0.73 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.1977 0.9991 3189558 PK04_107249 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M18 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 3071329 PK04_107250 CCCC#C[Si](O[C@H](CC)c1cn(nn1)[C@H](CO)Cc2ccccc2)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M19 compound treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3157 0.6203 3189559 PK04_107251 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cnnn4C[C@@H]5CCCN5C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M20 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3071330 PK04_107252 CCCC#C[Si](O[C@H](CC)c1cn(Cc2cccc(Cl)c2)nn1)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M21 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2207 0.5899 3189560 PK04_107253 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)N(Cc3ccccc3)Cc4cn(C[C@@H]5CCCN5C2=O)nn4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 M24 compound treatment 0.029 0.00306 0.01 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1314 0.5091 3071332 PK04_107256 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N03 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 0.25 0.242168641750228 0.744671615781968 0.8991 0.8344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N04 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4824 -0.8397 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N05 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0045 -0.0078 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N06 compound treatment -0.261 -0.287 -0.62 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.8603 -0.8198 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N07 compound treatment 0.045 0.0191 0.04 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4215 0.8595 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N08 compound treatment 0.091 0.0651 0.14 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.7134 0.8374 3071335 PK04_107264 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N10 mock treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0861 0.2385 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N12 compound treatment -0.036 -0.0619 -0.13 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0539 -0.1046 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N14 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N15 compound treatment 0.238 0.212 0.46 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.2436 0.3461 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N16 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2207 0.5899 3189685 PK04_107268 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N17 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.264 0.6854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N18 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0185 -0.0413 3071337 PK04_107270 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N19 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.6981 0.9085 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N20 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N21 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.0991 0.1924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N22 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3939 0.7588 3189689 PK04_107274 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 N24 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3119 0.7599 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O03 compound treatment 0.192 0.166 0.36 0.2 0.189 0.62 0.25 0.242168641750228 0.744671615781968 0.992 0.9628 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O04 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2417 0.6961 3189693 PK04_107280 CCCCCCC#C[Si](O[C@@H](c1cn(Cc2cccc(Cl)c2)nn1)c3ccccc3)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O05 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 3071393 PK04_107281 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cnnn3C[C@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O06 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2818 0.4186 3189694 PK04_107282 CCCCCCC#C[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C(C)C)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3189695 PK04_107283 COC(=O)c1nc2oc1CC[C@@H](CO)NC(=O)N(C)Cc3cn(C[C@H](Cc4ccccc4)NC2=O)nn3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O08 compound treatment -0.152 -0.178 -0.38 -0.222 -0.233 -0.76 0.077 0.0691686417502279 0.2126944423577 -0.5354 -0.6123 3071395 PK04_107284 CC(C)[Si](O[C@@H](c1cn(Cc2ccccc2)nn1)c3ccccc3)(C#CCCCC#N)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O09 compound treatment 0.292 0.266 0.57 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.6049 0.597 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O10 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.727 0.7601 3189697 PK04_107286 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](CO)Cc2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O12 mock treatment 0.167 0.141 0.3 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.093 -0.1734 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O15 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.6992 0.8476 3187593 PK04_107289 COC(=O)c1c(C(=O)OC)c2oc1CC[C@@H](CO)NC(=O)NC3(CCCCC3)c4cnnn4C[C@@H](Cc5ccccc5)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O16 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3071397 PK04_107290 CC(C)[Si](O[C@@H](c1cn(nn1)[C@H](C)c2ccccc2)c3ccccc3)(C#CCCCC#N)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O17 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.7704 0.9452 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O18 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.5394 -0.9784 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O19 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2035 -0.55 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O20 compound treatment -0.077 -0.103 -0.22 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3967 -0.8024 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O21 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1673 0.58 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O22 compound treatment -0.091 -0.117 -0.25 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5962 -0.7474 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 O24 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.097 -0.1981 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P03 compound treatment -0.087 -0.113 -0.24 -0.364 -0.375 -1.22 0.0 -0.0078313582497721 -0.0240815250045467 -0.8577 -0.6904 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P04 compound treatment 0.0 -0.0259 -0.06 0.182 0.171 0.56 0.111 0.103168641750228 0.317244869504666 0.4724 0.7343 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P05 compound treatment -0.037 -0.0629 -0.14 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.0941 0.1235 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P06 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3777 0.5721 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P07 compound treatment -0.074 -0.0999 -0.22 0.111 0.1 0.33 -0.455 -0.462831358249772 -1.423212241236 -0.7578 -0.5134 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P08 compound treatment 0.25 0.224 0.48 0.091 0.0803 0.26 0.083 0.0751686417502279 0.231144517736576 0.5631 0.9452 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P09 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.1038 -0.1558 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P10 compound treatment 0.121 0.0951 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0844 0.4033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P12 mock treatment 0.214 0.188 0.41 0.0 -0.0107 -0.03 0.286 0.278168641750228 0.855372068055226 0.7079 0.7473 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P15 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3897 0.7704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P16 compound treatment -0.465 -0.491 -1.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.8669 -0.7638 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P18 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3752 0.5685 3187608 PK04_107314 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P19 compound treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6447 -0.7785 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.385 -0.392831358249772 -1.20796136181578 -0.802 -0.6588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P21 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.1812 -0.3246 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P22 compound treatment -0.095 -0.121 -0.26 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0069 -0.0179 3187730 PK04_107318 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2107 P24 compound treatment -0.217 -0.243 -0.52 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.1017 -0.1582 3187731 PK04_107320 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A02 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.375 0.367168641750228 1.12904818617522 1.2241 0.9026 3071454 PK04_108002 CCC1=C2CN(Cc3ccccc3Br)[C@@H]([C@@H](O)Cc4ccccc4)C2C=CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A03 compound treatment -0.111 -0.137 -0.3 -0.333 -0.344 -1.12 0.125 0.117168641750228 0.36029504538871 -0.6075 -0.5019 3187733 PK04_108003 CCOC(=O)C[C@H]1[C@H](OC(=O)Cc2ccc3OCOc3c2)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4965 -0.869 3071455 PK04_108004 CCC1=C2CN(Cc3ccccc3)[C@H](C2C=CCC1)C(=O)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A05 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0066 0.0131 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3071456 PK04_108006 C/C=C\[C@@H](NCc1ccccc1Br)[C@@H](O)Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A07 compound treatment -0.208 -0.234 -0.5 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.0916 0.1074 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A08 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.1393 -0.2271 3071457 PK04_108008 CC(=CCN[C@H](CO)c1ccccc1)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A09 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.3108 0.325 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A12 compound treatment -0.118 -0.144 -0.31 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.8599 -0.8943 3187737 PK04_108012 CC(=CCN(CC#Cc1ccccc1)[C@H](CO)c2ccccc2)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A14 mock treatment -0.062 -0.0879 -0.19 0.111 0.1 0.33 0.143 0.135168641750228 0.415645271525339 0.3188 0.568 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A15 compound treatment 0.238 0.212 0.46 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4646 0.7879 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A16 compound treatment -0.012 -0.0379 -0.08 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.5973 0.7142 3071460 PK04_108014 O=C1OC[C@@H](c2ccccc2)n3cc(/C=C/c4ccccc4)cc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A17 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A18 compound treatment -0.057 -0.0829 -0.18 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1372 -0.7466 3071461 PK04_108016 CC(=C)C/1CN([C@H](CO)c2ccccc2)C(=O)\C1=C/c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A19 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A20 compound treatment 0.136 0.11 0.24 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5347 0.9844 3071462 PK04_108018 OCC(/C=C/c1ccccc1)N(CC#C)C(C(=O)O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A21 compound treatment 0.034 0.00806 0.02 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.081 -0.1544 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 A24 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.0965 -0.1805 3071464 PK04_108022 O=C1OC[C@H](N(CC#C)C1/C=C/c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B02 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 3071465 PK04_108024 CCCCNC(=O)c1ccc(C#CC(C)(C)C)c(OC(=O)C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B03 compound treatment -0.045 -0.0709 -0.15 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.6853 -0.6707 2133224 PK04_108025 CCCCC(=O)N(Cc1ccccc1F)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 1952196 PK04_108026 CCCCNC(=O)c1ccc(C#C[Si](C)(C)C)c(OC(=O)C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B05 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.6868 0.6698 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3071510 PK04_108028 CCCCNC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c(OC(=O)C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B07 compound treatment -0.108 -0.134 -0.29 0.333 0.322 1.05 0.6 0.592168641750228 1.82092601288309 1.4896 0.7024 2128988 PK04_108029 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H]3O[C@@H]32)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B08 compound treatment -0.051 -0.0769 -0.17 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.6112 0.6301 3187870 PK04_108030 COC(=O)C[C@H]1O[C@@H](CCc2ccccc2)[C@@H](C)[C@@H]1[Si](C)(C)c3ccc(OC)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B09 compound treatment 0.143 0.117 0.25 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.5239 0.9863 3187871 PK04_108031 OCCNC(=O)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@@H](C1)N(Cc3ccco3)C(=O)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1673 0.58 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B12 compound treatment 0.167 0.141 0.3 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 -0.1135 -0.1328 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B14 mock treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.3857 0.4658 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B15 compound treatment -0.136 -0.162 -0.35 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 -0.0159 -0.0186 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B16 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2094 -0.6825 3414061 PK04_108036 COC(=O)C[C@@H]1C[C@H](C)[C@]2(O1)C(=O)N(Cc3ccccc3)c4ccc(NC(=O)C)cc42 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B17 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3118 0.6142 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B18 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0745 -0.1376 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B19 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.695 -0.8324 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B20 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.1578 0.2883 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B21 compound treatment -0.25 -0.276 -0.59 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1691 -0.249 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B22 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3971 0.6549 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 B24 compound treatment 0.261 0.235 0.51 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.2106 -0.2132 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C03 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.35 0.7837 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C04 compound treatment 1.96 1.93 2.87 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 1.6593 0.5693 3071517 PK04_108048 CC(=C)C1C(=C)CN([C@H](CO)c2ccccc2)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C05 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0384 -0.0813 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3187880 PK04_108050 CC(C)(C)OC(=O)N(CC#C)[C@H](CO)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C07 compound treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2426 0.4638 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C08 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3071519 PK04_108052 CC(=CCN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C09 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.127 0.1866 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C10 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3071520 PK04_108054 OC[C@@H](N(C/C=C/c1ccccc1)CC#C)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C12 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0648 0.1209 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C15 mock treatment 0.391 0.365 0.79 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 0.0263 0.0249 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C16 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C17 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3151 0.7617 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C18 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3071522 PK04_108058 O=C1OC[C@H](N2CC(=CC21)/C=C/c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C19 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.1 -0.107831358249772 -0.331582781319152 -0.4315 -0.8761 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C20 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1771 -0.3184 3071523 PK04_108060 OCC(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C21 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5806 0.6995 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.4664 0.5177 3071524 PK04_108062 OCC1C=C(CN1Cc2ccccc2Br)/C=C/c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 C24 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3694 0.8529 3071525 PK04_108064 CCOC(=O)C1OC[C@H](N1CC#C)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D03 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D04 compound treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 3071527 PK04_108068 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3071528 PK04_108070 CCOC(=O)[C@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@@H]2O[Si](C)(C)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D07 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5707 -0.8002 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D08 compound treatment -0.16 -0.186 -0.4 0.333 0.322 1.05 -0.077 -0.0848313582497721 -0.260857492366793 0.223 0.1936 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D09 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.5362 0.9982 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D10 compound treatment -0.091 -0.117 -0.25 0.3 0.289 0.94 0.091 0.0831686417502279 0.255744618241744 0.5452 0.5415 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D12 mock treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2163 0.4967 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D15 mock treatment -0.16 -0.186 -0.4 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.2747 -0.4465 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D16 mock treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4557 0.7609 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D17 compound treatment 0.0 -0.0259 -0.06 -0.065 -0.0757 -0.25 0.2 0.192168641750228 0.590920987624665 0.1668 0.2597 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D18 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.5062 0.7287 3071579 PK04_108078 O=C1C=C(C(=O)C2=C1CC(=CC2)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D19 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.069 0.0831 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D20 compound treatment -0.206 -0.232 -0.5 0.111 0.1 0.33 0.154 0.146168641750228 0.449470409719946 0.1591 0.2129 3188011 PK04_108080 O=C1C=C(C(=O)c2ccc(cc12)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D21 compound treatment -0.174 -0.2 -0.43 0.2 0.189 0.62 0.2 0.192168641750228 0.590920987624665 0.4477 0.4683 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D22 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.2514 0.5719 3071581 PK04_108082 O=C1C2CC=C(CC2C(=O)c3ccccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 D24 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2278 -0.7325 3071582 PK04_108084 O=C1c2ccccc2C(=O)c3cc(ccc13)[C@H]4Oc5ccccc5S(=O)(=O)N6CCC[C@@H]46 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E02 mock treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0606 0.1096 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.5995 0.5301 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E04 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.404 0.5868 3071583 PK04_108086 C/C=C/CN([C@H](CO)c1ccccc1)C(=O)C#Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E05 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 -0.0789 -0.1379 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E06 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 3071584 PK04_108088 OCC(NCC#C)/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E07 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.077 -0.1469 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E08 compound treatment -0.174 -0.2 -0.43 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0482 -0.0846 3071585 PK04_108090 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E09 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.6559 -0.8425 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E12 compound treatment 0.5 0.474 1.02 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.926 0.8397 3188130 PK04_108092 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E14 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.5724 0.7359 3071587 PK04_108094 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E15 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3114 0.7707 3188132 PK04_108095 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5n4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E16 compound treatment 0.174 0.148 0.32 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.2192 0.9205 3071588 PK04_108096 BrC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E17 mock treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.2285 0.3702 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E18 mock treatment 0.074 0.0481 0.1 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4426 0.6366 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E19 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 3188133 PK04_108097 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccccc7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E20 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2888 0.3592 3071589 PK04_108098 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E21 compound treatment 0.13 0.104 0.22 -0.077 -0.0877 -0.29 0.111 0.103168641750228 0.317244869504666 0.1481 0.3074 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 E24 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.0467 -0.0929 3071591 PK04_108102 CO[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F02 mock treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1699 -0.3896 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F03 compound treatment 0.138 0.112 0.24 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3112 -0.3917 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F04 compound treatment 0.217 0.191 0.41 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.2128 -0.247 3071592 PK04_108104 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F05 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.7206 -0.9924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F06 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 3071592 PK04_108106 CN1C(=O)C2CC=C(CC2C1=O)[C@H]3Oc4ccccc4S(=O)(=O)N5CCC[C@@H]35 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F07 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0247 -0.0543 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F08 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.6708 0.8739 3188138 PK04_108108 Cc1ccc(cc1)S(=O)(=O)N(CCC=C)CC#C[C@H]2Oc3ccccc3S(=O)(=O)N4CCC[C@@H]24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F09 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F10 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3071594 PK04_108110 O=S1(=O)N2CCC[C@H]2[C@H](Oc3ccccc31)C#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F14 compound treatment -0.087 -0.113 -0.24 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.2351 0.4496 3414064 PK04_108112 O=S1(=O)N2CCC[C@@H]2[C@@H](Oc3ccccc31)C#C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F15 compound treatment 0.0 -0.0259 -0.06 -0.333 -0.344 -1.12 -0.111 -0.118831358249772 -0.365407919513759 -0.8883 -0.7548 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F16 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0556 0.101 3188141 PK04_108114 C=CC(=C)[C@H]1Oc2ccccc2S(=O)(=O)N3CCC[C@@H]13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F17 mock treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1215 0.4094 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F18 mock treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6265 -0.745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F19 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F20 compound treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4294 -0.5667 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F21 compound treatment 0.136 0.11 0.24 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5723 0.7033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F22 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 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-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 F24 compound treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0256 -0.047 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G03 mock treatment 0.261 0.235 0.51 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 0.2929 0.4077 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G04 mock treatment -0.103 -0.129 -0.28 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0139 0.0324 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G05 compound treatment 0.207 0.181 0.39 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.0282 -0.0311 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G06 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1453 -0.2961 3071600 PK04_108124 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(OC)C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G07 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2654 -0.6584 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G08 compound treatment 0.238 0.212 0.46 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1754 -0.2483 3071601 PK04_108126 OCCOCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G09 compound treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.8915 -0.8903 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G10 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 3071602 PK04_108128 OCCCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G12 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3071603 PK04_108130 OCCCCO[C@H]1C[C@H]2C(=C[C@@H]1C(=O)[C@@]32CO3)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G15 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G16 compound treatment -0.28 -0.306 -0.66 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.6231 -0.8098 3071651 PK04_108134 IC1=C[C@H]2[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G17 compound treatment 0.76 0.734 1.58 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.692 0.4264 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G18 compound treatment 1.337 1.31 2.43 -0.222 -0.233 -0.76 -0.147 -0.154831358249772 -0.476108371787017 0.6942 0.2676 3071652 PK04_108136 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G19 mock treatment 0.063 0.0371 0.08 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2093 0.636 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G20 mock treatment 0.026 5.91E-5 0.0 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1745 0.5335 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G21 compound treatment 0.08 0.0541 0.12 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 0.095 0.1004 3189164 PK04_108137 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccccc4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G22 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 -0.105 -0.112831358249772 -0.346957844134883 -0.6166 -0.9966 3071653 PK04_108138 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 G24 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4416 -0.7326 3188268 PK04_108140 CCCCO[C@H]1C[C@H]2C(=C[C@]1(CO)C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H03 mock treatment -0.172 -0.198 -0.43 -0.364 -0.375 -1.22 0.75 0.742168641750228 2.282177897355 0.368 0.1403 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H04 mock treatment -0.171 -0.197 -0.42 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0572 -0.1024 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H05 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.6923 0.719 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H06 compound treatment 0.231 0.205 0.44 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0129 0.0218 3071655 PK04_108144 CN1C(=O)C2CC=C(CC2C1=O)C3=CCO[C@@H]3[C@H]4CCCN4S(=O)(=O)c5ccccc5[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H07 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H08 compound treatment -0.184 -0.21 -0.45 0.2 0.189 0.62 0.4 0.392168641750228 1.20592350025388 0.7903 0.5536 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H09 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H10 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.413 0.6413 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H12 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 3071527 PK04_108150 CCOC(=O)[C@@H]1CC=C2CC1C(=O)N3CCC[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H15 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.155 -0.3975 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H16 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5239 -0.9388 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H17 compound treatment 0.208 0.182 0.39 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 0.1833 0.3006 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H18 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.196 0.3583 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H19 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H20 mock treatment -0.279 -0.305 -0.66 0.2 0.189 0.62 -0.273 -0.280831358249772 -0.863559954743421 -0.5228 -0.419 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H21 compound treatment 0.174 0.148 0.32 -0.2 -0.211 -0.68 -0.1 -0.107831358249772 -0.331582781319152 -0.4026 -0.4879 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H22 compound treatment 0.231 0.205 0.44 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.2521 0.3929 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 H24 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I02 compound treatment 0.261 0.235 0.51 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.6889 0.9812 3071714 PK04_108162 OC[C@@]1(C=C(Br)[C@@H]2C[C@@H]1c3ccccc3)C(=O)[C@@]42CO4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I03 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.6658 -0.9978 3188395 PK04_108163 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)c4ccc5ccccc5c4)c6cc(OCCCO)ccc6N1C(=O)c7ccc8ccccc8n7 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3071715 PK04_108164 Cc1cccc(c1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I05 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I06 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I07 compound treatment 0.348 0.322 0.69 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3669 0.5275 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I08 compound treatment -0.2 -0.226 -0.49 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0805 -0.1314 3071717 PK04_108166 COc1ccc(cc1)[C@H]2C[C@H]3C(=C[C@]2(CO)C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I09 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0805 0.1129 3188397 PK04_108167 CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2c3ccccc3)[C@@H](NC(=O)C4CCCCC4)c5cc(OCCCO)ccc5N1C(=O)c6ccc7ccccc7n6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I12 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3071724 PK04_108170 BrC1=C[C@]23COC[C@H]3C[C@@H]1[C@]4(CO4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I14 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1124 0.2791 3071727 PK04_108172 C[C@]12COC[C@@]2(C=C(Br)[C@@H]3C1)C(=O)[C@@]43CO4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I15 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 -0.143 -0.150831358249772 -0.463808321534433 -0.0582 -0.1025 3188399 PK04_108173 COC(=O)[C@H](Cc1ccc(O)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I16 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.3903 0.7497 3071766 PK04_108174 CCCCC[C@H]1OC[C@@]2(C=C(Br)[C@@H]3CC12)C(=O)[C@@]43CO4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I17 compound treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.4228 -0.4683 3188400 PK04_108175 COC(=O)[C@H](Cc1ccc(OCC#C)cc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I18 compound treatment -0.217 -0.243 -0.52 0.091 0.0803 0.26 0.111 0.103168641750228 0.317244869504666 0.0315 0.0474 3071767 PK04_108176 CC1(C)OC[C@@]2(C=C(Br)[C@@H]3C[C@H]12)C(=O)[C@@]43CO4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I19 compound treatment 0.227 0.201 0.43 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2276 0.348 3188401 PK04_108177 Oc1ccc(C[C@@H]2N(CC#C)[C@@H](/C=C/C3CC3)[C@@H](Cc4ccccc4)OC2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I20 compound treatment -0.092 -0.118 -0.25 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.775 -0.8968 3071770 PK04_108178 BrC1=C[C@]23COCC[C@H]3C[C@@H]1[C@@]4(CO4)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I21 mock treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.8894 0.7278 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 I24 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.5277 0.4774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J03 compound treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.542 0.9898 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J04 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7055 0.9136 3188405 PK04_108184 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J05 mock treatment -0.136 -0.162 -0.35 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1812 0.235 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J06 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1015 -0.2359 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J07 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4326 -0.8539 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J08 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2894 0.6071 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J09 compound treatment 0.273 0.247 0.53 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.5716 0.5041 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J10 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5806 0.6995 3188406 PK04_108188 CN1C(=O)[C@@H]2CC(=C3[C@@H](CCc4ccccc4)OB(O)C[C@@H]3[C@@H]2C1=O)COc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J12 compound treatment 0.292 0.266 0.57 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5056 0.7657 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J14 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.6184 -0.7449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J15 compound treatment -0.029 -0.0549 -0.12 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3415 0.4524 3188522 PK04_108193 COc1ccc(CN([C@H](COC(=O)OC(C)(C)C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J16 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.2518 -0.3766 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J17 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.0518 0.0887 3070934 PK04_108195 CC(=O)OCC(NS(=O)(=O)c1ccc(Br)cc1)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3188524 PK04_108196 CC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J19 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 3070935 PK04_108197 O=C(CCCCCCC(=O)Nc1ccccc1)N/N=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J20 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.5319 -0.9308 3188525 PK04_108198 COCC1=C2[C@@H](CCc3ccccc3)OB(O)C[C@@H]2n4n(C1)c(=O)n(c5ccccc5)c4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J21 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 -0.0272 -0.0805 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J22 mock treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.444 0.436168641750228 1.3412240530323 1.06 0.7586 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 J24 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2366 0.3879 3188526 PK04_108200 OB1C[C@H]2C(=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O)[C@@H](CCc6ccccc6)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3188528 PK04_108203 Oc1ccc(C[C@@H]2N3CC4=CCCC=C[C@@H]4[C@H]3[C@@H](Cc5ccccc5)OC2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K04 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 3070938 PK04_108204 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K05 compound treatment 0.074 0.0481 0.1 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.1599 -0.2036 3188529 PK04_108205 COC(=O)[C@H](Cc1ccccc1)N[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K06 compound treatment -0.395 -0.421 -0.91 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.5692 -0.5475 3070939 PK04_108206 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K07 mock treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0237 0.0297 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K08 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K09 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3188530 PK04_108207 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@@H](/C=C/C2CC2)[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K10 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.6082 -0.7357 3188531 PK04_108208 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Oc4ccccc4)cc3)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K12 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.512 0.6964 3188532 PK04_108210 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)C(F)(F)F)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K15 mock treatment -0.038 -0.0639 -0.14 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.2712 0.6006 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K16 mock treatment 0.061 0.0351 0.08 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2293 0.2933 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K17 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.4953 0.6425 3188534 PK04_108213 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K18 compound treatment -0.229 -0.255 -0.55 -0.111 -0.122 -0.4 -0.333 -0.340831358249772 -1.04806070853218 -1.1508 -0.9223 3070942 PK04_108214 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3cccc4[nH]ccc34)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K19 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.182 -0.189831358249772 -0.583733811497129 -0.624 -0.8504 3188535 PK04_108215 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K20 compound treatment -0.2 -0.226 -0.49 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1068 -0.1821 3070943 PK04_108216 CC(C)Oc1ccc(cc1)C(=O)N2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K21 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 3188536 PK04_108217 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K22 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3878 -0.8257 3188537 PK04_108218 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(Br)cc3)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 K24 mock treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0425 0.1066 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L03 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4772 0.6324 3188539 PK04_108221 C[C@@H]1ON([C@@H]([C@H]1C(=O)N2[C@H](Cc3ccccc3)COC2=O)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L04 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 3215882 PK04_108222 CCCC[C@H]1OB(O)C[C@H]2C1=C(COC)Cn3n2c(=O)n(c4ccccc4)c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L05 compound treatment 0.366 0.34 0.73 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.2002 0.999 3188540 PK04_108223 C[C@H]1ON([C@H]([C@@H]1C(=O)N2[C@H](COC2=O)c3ccccc3)c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3215880 PK04_108224 CCCC[C@H]1OB(O)C[C@H]2C1=C(COc3ccccc3)Cn4n2c(=O)n(c5ccccc5)c4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L07 mock treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5171 -0.7634 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L08 mock treatment 1.057 1.03 2.16 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 1.0377 0.474 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L09 compound treatment -0.033 -0.0589 -0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1073 -0.8013 3188541 PK04_108225 C[C@@H]1ON([C@@H]([C@H]1C(=O)O)c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L10 compound treatment -0.074 -0.0999 -0.22 0.091 0.0803 0.26 0.917 0.909168641750228 2.79570499540039 1.6405 0.5825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2278 -0.7325 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L15 mock treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2337 0.3336 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L16 mock treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4015 -0.8523 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L17 compound treatment -0.056 -0.0819 -0.18 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0724 0.1948 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L18 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.0764 -0.1656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L19 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3591 -0.8373 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L20 compound treatment 0.025 -9.41E-4 0.0 0.091 0.0803 0.26 0.333 0.325168641750228 0.99989765852309 0.7269 0.7034 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L21 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L22 compound treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 0.364 0.356168641750228 1.09522304798062 0.2285 0.1899 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 L24 mock treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.3298 0.654 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M02 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.5356 -0.6005 3070952 PK04_108238 CC(C)Cc1ccc(CN2CC[C@@H](N)C2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M03 compound treatment 0.034 0.00806 0.02 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2323 -0.5855 3188661 PK04_108239 COC(=O)[C@H](Cc1ccccc1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M04 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.1193 0.1998 3070953 PK04_108240 CC(C)Cc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M05 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 3188662 PK04_108241 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@@H]2[C@@H](O)Cc3ccccc3)/C=C/C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M06 compound treatment -0.115 -0.141 -0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.196 0.3583 3070954 PK04_108242 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M07 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3001 0.7547 3188663 PK04_108243 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M08 compound treatment 0.304 0.278 0.6 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.1195 -0.1442 3188664 PK04_108244 CC(C)Cc1ccc(CN2CC[C@H](C2)NC(=O)Nc3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M09 mock treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.8254 -0.7876 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M12 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.4912 -0.5716 3188665 PK04_108246 CC(C)Oc1ccc(CN2CC[C@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M14 mock treatment 0.042 0.0161 0.03 0.545 0.534 1.74 1.0 0.992168641750228 3.05093103814151 2.7844 0.793 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M15 compound treatment 0.318 0.292 0.63 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.1325 0.1818 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M16 compound treatment 0.174 0.148 0.32 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.058 -0.114 3070994 PK04_108248 CC(C)Oc1ccc(CN2CC[C@@H](C2)NS(=O)(=O)c3cc(F)ccc3C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M17 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.586 0.7191 3188667 PK04_108249 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4ccccc4Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3070995 PK04_108250 Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc4OCOc4c3)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M19 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 3188668 PK04_108251 CCC#CCN(Cc1ccccc1Br)[C@H](/C=C/c2ccccc2)[C@@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M20 compound treatment 0.143 0.117 0.25 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.18 -0.1938 2133134 PK04_108252 CCCCC(=O)N(CCN1CCOCC1)[C@@H]2CC(=C[C@H](Oc3c(I)cc(CO)cc3OC)[C@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M21 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.258 0.2624 3070996 PK04_108253 O[C@@H](Cc1ccccc1)[C@@H](/C=C/c2ccccc2)N(CC#C)Cc3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 M24 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 0.2564 0.3503 3188671 PK04_108256 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCCc3c[nH]c4ccccc34)[C@@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N02 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.3903 0.7497 3070998 PK04_108258 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N03 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.0895 0.1559 3188673 PK04_108259 COC(=O)CCCCCCC(=O)Nc1ccc(NC(=O)CCCC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N04 compound treatment -0.24 -0.266 -0.57 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.0653 0.0869 3070999 PK04_108260 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(Cc4ccccc4)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N05 compound treatment 1.739 1.71 2.73 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 1.7669 0.6405 3188674 PK04_108261 CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]2[C@@H](C)ON([C@@H]2c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N06 compound treatment -0.038 -0.0639 -0.14 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3557 0.45 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 3188675 PK04_108263 CC(C)[C@@H](CO)NC(=O)[C@@H]1[C@@H](C)ON([C@@H]1c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N08 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.041 -0.084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N09 mock treatment 0.05 0.0241 0.05 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1656 -0.5336 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N10 mock treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6139 -0.9966 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N12 compound treatment -0.143 -0.169 -0.36 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.3058 -0.2979 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N14 mock treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.125 0.117168641750228 0.36029504538871 -0.0229 -0.0401 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N15 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 3071002 PK04_108267 OCC1CC(=NO1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N16 compound treatment -0.304 -0.33 -0.71 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.8613 -0.8293 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N17 compound treatment -0.038 -0.0639 -0.14 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3032 0.4324 3071004 PK04_108269 O[C@H](C=C)[C@H]1CC(=NO1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N18 compound treatment -0.036 -0.0619 -0.13 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.2968 -0.3758 3071005 PK04_108270 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N19 compound treatment 0.364 0.338 0.73 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.2269 -0.204 3414065 PK04_108271 O[C@@H]([C@H]1CC(=NO1)c2ccccc2)[C@@H]3CC(=NO3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N20 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3188790 PK04_108272 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@H]3[C@@H](C1)C(=O)N(C)C3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N22 compound treatment -0.091 -0.117 -0.25 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2522 0.4587 3188791 PK04_108274 CN1C(=O)[C@@H]2CC(=C([C@H](O)CCc3ccccc3)[C@H](CO)[C@@H]2C1=O)COc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 N24 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4752 0.986 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O03 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5147 -0.8473 3188794 PK04_108279 O[C@@H](Cc1ccccc1)[C@H](NCc2cccc(Cl)c2)/C=C/C3CC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O04 compound treatment -0.08 -0.106 -0.23 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.7908 -0.6933 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O05 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.8894 0.7278 3188796 PK04_108281 O[C@@H](Cc1ccccc1)[C@@H](/C=C/C2CC2)N(CC#Cc3ccccc3)Cc4cccc(Cl)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O06 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 2129061 PK04_108282 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NC3CCCCCC3)[C@@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O07 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5769 -0.8035 3071060 PK04_108283 O[C@@H](Cc1ccccc1)[C@H](NCc2ccccc2Br)/C=C/c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2353 0.3856 2129067 PK04_108284 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccccc3F)[C@@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O09 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0338 0.083 3188797 PK04_108285 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC=C3CN2Cc4cccc(Cl)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O10 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3279 0.7656 2129068 PK04_108286 COc1cc(CO)cc(I)c1O[C@H]2C=C(C[C@@H](NCc3ccc(F)cc3)[C@@H]2O)C(=O)NCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O12 mock treatment -0.045 -0.0709 -0.15 -0.138 -0.149 -0.48 0.273 0.265168641750228 0.815396904734327 0.1034 0.1077 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O15 compound treatment 0.25 0.224 0.48 0.4 0.389 1.27 0.0 -0.0078313582497721 -0.0240815250045467 0.9957 0.7349 3188799 PK04_108289 CN1C(=O)C2C3[C@H]([C@@H](O)Cc4ccccc4)N(Cc5cccc(Cl)c5)CC3=CC(C6CC6)C2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O16 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5271 0.732 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O17 compound treatment 0.28 0.254 0.55 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.3563 -0.3496 3071066 PK04_108291 O[C@@H](Cc1ccccc1)[C@H](N(CC#C)CC2=CCCCC2)c3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O18 compound treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5768 0.7602 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O19 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.041 -0.084 3071068 PK04_108293 O=C(Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O20 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 -0.167 -0.174831358249772 -0.537608623049938 -0.7702 -0.9892 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 3071112 PK04_108295 O[C@@H](Cc1ccccc1)[C@H]2C3C=CCCC(=C3CN2Cc4cccc(Cl)c4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 O24 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.4652 0.739 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P03 compound treatment -0.033 -0.0589 -0.13 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1146 0.2988 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P04 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1908 -0.3369 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P05 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4824 -0.8397 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P06 compound treatment -0.072 -0.0979 -0.21 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.5099 0.4437 3188808 PK04_108304 CC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P07 compound treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4239 -0.8378 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P08 compound treatment 0.238 0.212 0.46 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.0423 0.0727 3188923 PK04_108306 COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)n3n(C1)c(=O)n(c4ccccc4)c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P09 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P10 compound treatment 0.179 0.153 0.33 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 0.1098 0.1909 3071127 PK04_108308 OC[C@H]1C(=C(COc2ccccc2)Cn3n1c(=O)n(c4ccccc4)c3=O)[C@H](O)CCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P12 mock treatment -0.04 -0.0659 -0.14 0.3 0.289 0.94 -0.083 -0.0908313582497721 -0.27930756774567 0.2997 0.3023 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P15 compound treatment 0.25 0.224 0.48 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.0967 -0.1222 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P16 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 3215868 PK04_108312 CCCC[C@@H](O)C1=C(COC)Cn2n([C@H]1CO)c(=O)n(c3ccccc3)c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P17 compound treatment -0.08 -0.106 -0.23 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.448 0.5667 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P18 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 3215866 PK04_108314 CCCC[C@@H](O)C1=C(COc2ccccc2)Cn3n([C@H]1CO)c(=O)n(c4ccccc4)c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P19 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.701 -0.9878 3071435 PK04_108315 COC(=O)C[C@H]1O[C@@]2(C[C@@H]1[Si](C)(C)C)C(=O)N(C)c3ccccc32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P20 compound treatment -0.229 -0.255 -0.55 -0.2 -0.211 -0.68 0.071 0.0631686417502279 0.194244366978823 -0.6006 -0.6678 3071437 PK04_108316 OB1OC(CCc2ccccc2)CC=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P21 compound treatment -0.125 -0.151 -0.33 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.5711 -0.9976 3188929 PK04_108317 COC(=O)C/C=C/C[C@]1(O)C(=O)N(C)c2ccccc21 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P22 compound treatment 0.154 0.128 0.28 0.111 0.1 0.33 0.167 0.159168641750228 0.489445573040845 0.6303 0.9701 3071483 PK04_108318 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)c2ccncc2)c3ccccc3)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2108 P24 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.182 -0.189831358249772 -0.583733811497129 -0.806 -0.8422 3071486 PK04_108320 CC(=O)OC(C/C=C\B1OC(C)(C)C(C)(C)O1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A02 compound treatment -0.048 -0.0739 -0.16 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.5262 0.6352 3131443 CMLD2_000002 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A03 compound treatment -0.051 -0.0769 -0.17 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0786 0.2144 3010137 CMLD2_000003 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A04 compound treatment -0.02 -0.0459 -0.1 -0.125 -0.136 -0.44 0.333 0.325168641750228 0.99989765852309 0.2654 0.2419 3131444 CMLD2_000004 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC(c3ccccc3)c4ccccc4)O2)O1)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A05 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0657 -0.1243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A06 compound treatment 0.12 0.0941 0.2 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.6969 0.8895 3010139 CMLD2_000006 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A07 compound treatment -0.2 -0.226 -0.49 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.9439 -0.9781 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A08 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1583 -0.7211 3010141 CMLD2_000008 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A09 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.062 -0.0698313582497721 -0.214732303919602 -0.1235 -0.243 3010141 CMLD2_000009 COCn1c2ccccc2c3nnc(nc13)C(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A12 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 3010143 CMLD2_000012 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A14 mock treatment -0.095 -0.121 -0.26 -0.333 -0.344 -1.12 -0.125 -0.132831358249772 -0.408458095397804 -1.0314 -0.8469 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A15 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.24 -0.2684 3131448 CMLD2_000013 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A16 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 3131449 CMLD2_000014 COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A17 compound treatment -0.036 -0.0619 -0.13 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5052 -0.7015 3010159 CMLD2_000015 COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A18 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0857 -0.1599 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A19 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3131450 CMLD2_000016 COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A20 compound treatment -0.167 -0.193 -0.42 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.5087 -0.8384 3010162 CMLD2_000017 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A21 compound treatment 0.231 0.205 0.44 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.8125 0.7428 3131451 CMLD2_000018 COc1ccc(OC[C@H]2Cc3c(nc4CCN(CCOc5ccccc5)Cc4c3CO2)c6ccccc6)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 A24 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3192 0.7651 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B02 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 3131569 CMLD2_000023 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B03 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4163 0.8545 3131570 CMLD2_000024 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCC(C)C)O3)O2)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B04 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0601 0.1351 3010172 CMLD2_000025 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccc(Cl)cc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B05 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0308 0.0587 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B06 compound treatment 0.217 0.191 0.41 0.75 0.739 2.4 0.25 0.242168641750228 0.744671615781968 2.0555 0.8061 3010200 CMLD2_000027 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B07 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1038 -0.19 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B08 compound treatment 0.294 0.268 0.58 0.444 0.433 1.41 0.6 0.592168641750228 1.82092601288309 2.1983 0.9261 3010203 CMLD2_000029 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B09 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3010205 CMLD2_000030 COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)OC)co1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B10 compound treatment -0.048 -0.0739 -0.16 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 -0.0055 -0.0073 3131573 CMLD2_000031 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@H](O)c2c(=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B12 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2924 0.5962 3131574 CMLD2_000033 COC(=O)[C@H](C)NC(=O)[C@@H](C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B14 mock treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.4014 -0.8341 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B15 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3010209 CMLD2_000034 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B16 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.4986 0.9335 2082484 CMLD2_000035 COC(=O)C(C1CCCC(=O)C1)C(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B17 compound treatment 0.115 0.0891 0.19 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1314 -0.2985 3131575 CMLD2_000036 COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B18 mock treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B19 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.1735 -0.217 3010212 CMLD2_000037 CO[C@@H]1[C@H](O)CO[C@H]1/C=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B20 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4865 0.6499 3131576 CMLD2_000038 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C[C@H](O)CN=[N+]=[N-])c2ccc(Br)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B21 compound treatment 0.087 0.0611 0.13 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.5476 -0.6953 3010215 CMLD2_000039 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B22 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 B24 compound treatment -0.214 -0.24 -0.52 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.3018 -0.4338 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C03 compound treatment 0.037 0.0111 0.02 -0.1 -0.111 -0.36 0.25 0.242168641750228 0.744671615781968 0.236 0.2852 3131580 CMLD2_000045 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C04 compound treatment -0.143 -0.169 -0.36 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1612 0.2766 3131581 CMLD2_000046 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3ccc4OCOc4c3)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C05 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4279 0.9474 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5637 -0.756 3010252 CMLD2_000048 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6ccccc56 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C07 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2977 0.7622 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C08 compound treatment 0.435 0.409 0.88 0.333 0.322 1.05 0.7 0.692168641750228 2.12842726919769 2.343 0.9257 3010254 CMLD2_000050 Cc1cc2N(CC(O)CN3CCCc4nc(C)c(C)cc34)CCCc2nc1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C09 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3131584 CMLD2_000051 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C10 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1801 -0.1855 3010257 CMLD2_000052 Cc1cc2C(=O)[C@@H]3O[C@@H]3[C@@H](O)c2c(=O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C12 mock treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.143 -0.150831358249772 -0.463808321534433 -0.4334 -0.8192 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C15 mock treatment -0.036 -0.0619 -0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3194 -0.7637 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C16 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C17 compound treatment -0.077 -0.103 -0.22 0.2 0.189 0.62 0.1 0.0921686417502279 0.283419731310059 0.3909 0.5482 3010233 CMLD2_000055 COc1ccc(cc1)c2cnnc(CCCn3ccnc3c4ccccc4)n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C18 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3131585 CMLD2_000056 Cc1ccc(O[C@H]2C=C[C@@H](CC=C)O[C@@H]2COC(=O)NCc3cccc4ccccc34)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C19 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0877 -0.1798 3131586 CMLD2_000057 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2ccc(cc2)C(=O)OC)C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C20 compound treatment -0.083 -0.109 -0.23 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4555 0.4241 3010236 CMLD2_000058 C[C@H]1CC[C@@H]2N(CC(CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C21 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.002 -0.0051 3131587 CMLD2_000059 CC(C)CN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C22 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.119 -0.2643 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 C24 compound treatment 0.16 0.134 0.29 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0754 -0.1538 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D03 compound treatment -0.111 -0.137 -0.3 0.3 0.289 0.94 0.125 0.117168641750228 0.36029504538871 0.5806 0.5532 3131706 CMLD2_000065 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D04 compound treatment 0.038 0.0121 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4356 -0.5753 3010296 CMLD2_000066 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D05 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D06 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 3131707 CMLD2_000068 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D07 compound treatment 0.25 0.224 0.48 0.444 0.433 1.41 0.2 0.192168641750228 0.590920987624665 1.4334 0.8946 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D08 compound treatment 0.156 0.13 0.28 0.5 0.489 1.59 0.231 0.223168641750228 0.686246377082193 1.4765 0.8413 3010278 CMLD2_000070 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D09 compound treatment 0.08 0.0541 0.12 0.273 0.262 0.85 0.273 0.265168641750228 0.815396904734327 1.0304 0.8691 3010279 CMLD2_000071 CN1CCN(CC(O)CN2CCCc3nc(C)c(C)cc23)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D10 compound treatment 0.071 0.0451 0.1 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.1695 0.6696 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D12 mock treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4697 0.6241 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D15 mock treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.7514 -0.9084 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D16 mock treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0948 0.2672 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D17 compound treatment 0.115 0.0891 0.19 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.7554 0.8844 3131711 CMLD2_000075 COC(=O)C/C=C/[C@H](C)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D18 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2988 0.7293 3010283 CMLD2_000076 CCCCC#C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D19 compound treatment 0.269 0.243 0.52 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4461 0.7476 3131712 CMLD2_000077 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)C#Cc3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D20 compound treatment 0.29 0.264 0.57 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.644 0.9356 3010285 CMLD2_000078 COC(=O)[C@@H]1CC[C@@H](C)[C@@H](N1)c2ccc(Br)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D21 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.091 0.0831686417502279 0.255744618241744 0.2661 0.7197 3131713 CMLD2_000079 C[C@@H]1Cc2c(CO1)cnc3CCN(C)Cc32 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D22 compound treatment -0.069 -0.0949 -0.2 -0.071 -0.0817 -0.27 0.083 0.0751686417502279 0.231144517736576 -0.138 -0.3389 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 D24 compound treatment -0.059 -0.0849 -0.18 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 -0.0461 -0.0501 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E02 mock treatment -0.048 -0.0739 -0.16 -0.2 -0.211 -0.68 0.125 0.117168641750228 0.36029504538871 -0.2795 -0.3537 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E03 compound treatment 0.28 0.254 0.55 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 1.0931 0.9955 3010304 CMLD2_000083 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E04 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0882 -0.2227 3131716 CMLD2_000084 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E05 compound treatment 0.208 0.182 0.39 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7951 0.9544 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E06 compound treatment -0.061 -0.0869 -0.19 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1797 -0.3127 3010306 CMLD2_000086 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E07 compound treatment 0.286 0.26 0.56 0.25 0.239 0.78 0.333 0.325168641750228 0.99989765852309 1.3502 0.9745 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E08 compound treatment 0.13 0.104 0.22 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.7619 0.8761 3131719 CMLD2_000088 Brc1ccc(cc1)c2ccc3N(CCCc3n2)C(=O)NCCCN4=CC=NC4c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E09 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.239 -0.3171 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E12 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 -0.087 -0.1703 3131720 CMLD2_000090 CC(C)C(=O)N[C@H]1CCCN1C(=O)/C=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E14 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.875 0.867168641750228 2.66655446774825 1.9657 0.7232 3131721 CMLD2_000092 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ccccc3O[C@]2([C@@H]1c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E15 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.024 -0.0472 3010326 CMLD2_000093 COc1cc(O)c(C(=O)/C=C/c2ccc3OCOc3c2)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E16 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E17 mock treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5222 -0.8371 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E18 mock treatment -0.241 -0.267 -0.58 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3662 -0.6346 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 3131722 CMLD2_000094 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/C#Cc3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E20 compound treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2248 -0.5656 3131840 CMLD2_000095 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)C(F)(F)F)c2ccc(Br)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E21 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.369 -0.5757 3010332 CMLD2_000096 C1Cc2nc(c3ccccc3)c(cc2CN1)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 E24 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.166 -0.2567 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F02 mock treatment 0.038 0.0121 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2536 -0.573 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F03 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.1984 -0.2291 3131843 CMLD2_000100 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F04 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3001 0.7547 3010347 CMLD2_000101 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F05 compound treatment -0.081 -0.107 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3754 -0.8188 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F06 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3442 -0.7866 3131845 CMLD2_000103 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F07 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F08 compound treatment 1.208 1.18 2.32 0.75 0.739 2.4 1.0 0.992168641750228 3.05093103814151 4.4874 0.9921 3010203 CMLD2_000105 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F09 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F10 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.0723 0.0987 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F12 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.7046 0.7129 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F14 compound treatment -0.1 -0.126 -0.27 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.0448 0.0506 3011248 CMLD2_000109 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F15 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1881 -0.3262 1946418 CMLD2_000110 Fc1ccc(cc1)C(=O)/C=C/c2ccc3OCOc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F16 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3011250 CMLD2_000111 OC(CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)C4=CCCCC4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F17 mock treatment 0.296 0.27 0.58 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.2646 0.3323 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F18 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F19 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.139 -0.2806 3131847 CMLD2_000112 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F20 compound treatment 0.105 0.0791 0.17 0.333 0.322 1.05 0.3 0.292168641750228 0.898422243939271 1.2221 0.8787 3131848 CMLD2_000113 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1)c2ccc(Br)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F21 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3957 0.8449 3011251 CMLD2_000114 CN1CCc2nc(CO)c(CO)cc2C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F22 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 F24 compound treatment 0.192 0.166 0.36 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 0.0523 0.0637 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G03 mock treatment -0.06 -0.0859 -0.19 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 -0.1315 -0.2558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G04 mock treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G05 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1997 0.279 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G06 compound treatment 0.08 0.0541 0.12 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 1.0525 0.8467 3131853 CMLD2_000121 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 3011254 CMLD2_000122 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OC2CC(CCC3CC(=NO3)CC)OC4(CCCC(COC(=O)NCCC(C)C)O4)C2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G08 compound treatment 0.083 0.0571 0.12 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.6002 0.6325 3131854 CMLD2_000123 Cc1ccc(cc1)S(=O)(=O)NC(CCc2ccccc2)CC(=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G09 compound treatment 0.034 0.00806 0.02 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.0229 0.0513 3131855 CMLD2_000124 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2COC(=O)N3CCCCC3)c4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G10 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1743 -0.5656 3011255 CMLD2_000125 O[C@H]1C=C(C=C)C2(OCCCO2)[C@H]3O[C@H]31 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G12 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1124 0.2791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G15 compound treatment -0.04 -0.0659 -0.14 0.3 0.289 0.94 0.25 0.242168641750228 0.744671615781968 0.8909 0.7375 3011258 CMLD2_000130 CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G16 mock treatment -0.296 -0.322 -0.69 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.2263 -0.295 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G17 compound treatment -0.03 -0.0559 -0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1048 0.3006 3131858 CMLD2_000131 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G18 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0117 0.0321 3131859 CMLD2_000132 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G19 mock treatment 0.07 0.0441 0.09 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 0.0825 0.0875 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G20 mock treatment 0.043 0.0171 0.04 0.222 0.211 0.69 -0.2 -0.207831358249772 -0.639084037633758 0.0489 0.0521 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G21 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3411 -0.8604 3011259 CMLD2_000133 CN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G22 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6055 0.8805 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 G24 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3971 0.6549 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H03 mock treatment 0.0 -0.0259 -0.06 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.237 -0.7052 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H04 mock treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1496 -0.7307 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H05 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H06 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0923 0.2589 3131981 CMLD2_000140 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H07 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.182 0.174168641750228 0.535570761488036 0.6323 0.7731 3422360 CMLD2_000141 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H08 compound treatment 0.2 0.174 0.38 1.364 1.35 3.75 0.273 0.265168641750228 0.815396904734327 2.8519 0.7398 3010278 CMLD2_000142 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H09 compound treatment 0.24 0.214 0.46 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0617 0.1086 3011262 CMLD2_000143 CON(C)C(=O)c1nnc2c3ccccc3[nH]c2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H10 compound treatment -0.077 -0.103 -0.22 0.1 0.0893 0.29 0.455 0.447168641750228 1.37504919122691 0.8334 0.5858 3011263 CMLD2_000144 C/C=C/C1=C(CO)C(=O)[C@@H]2O[C@@H]2C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H12 compound treatment -0.28 -0.306 -0.66 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 -0.4551 -0.5789 3131982 CMLD2_000146 CCOC(=O)C1=NO[C@@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@H]42 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H15 compound treatment -0.036 -0.0619 -0.13 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.2818 -0.7888 3131983 CMLD2_000149 CC1(C)O[C@H]2OC([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H16 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.374 0.5667 3011267 CMLD2_000150 COCOc1ccc(Br)cc1C(=O)[C@@H]2O[C@H]2c3cccc(OC)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.278 0.3566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H18 compound treatment -0.07 -0.0959 -0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1534 -0.7264 3011268 CMLD2_000152 COc1ccc(C#C[C@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H19 mock treatment -0.308 -0.334 -0.72 0.1 0.0893 0.29 -0.083 -0.0908313582497721 -0.27930756774567 -0.4092 -0.4961 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H20 mock treatment -0.238 -0.264 -0.57 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.524 -0.8111 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H21 compound treatment 0.08 0.0541 0.12 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.2042 0.7114 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H22 compound treatment -0.172 -0.198 -0.43 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.0162 0.0249 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 H24 compound treatment -0.077 -0.103 -0.22 -0.3 -0.311 -1.01 0.545 0.537168641750228 1.65180032191005 0.2424 0.1244 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I02 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5898 0.8015 3011269 CMLD2_000158 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCc3cccc4ccccc34)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I03 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I04 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.42 0.8612 3011270 CMLD2_000160 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I05 mock treatment -0.088 -0.114 -0.25 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.9866 -0.9273 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I06 mock treatment -0.068 -0.0939 -0.2 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0711 0.1713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I07 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0197 -0.042 3422373 CMLD2_000161 CCC1=NOC(CCC2CC(CC3(CCCC(COC(=O)NCCc4ccc(Cl)cc4)O3)O2)OC(=O)NCc5cccc6OCOc65)C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I08 compound treatment -0.304 -0.33 -0.71 0.125 0.114 0.37 0.5 0.492168641750228 1.51342475656848 0.6777 0.3956 3011271 CMLD2_000162 COC(=O)NC/C=C\c1nc(CCCO)co1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I09 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5481 0.4468 3131989 CMLD2_000163 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I12 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.0756 -0.0787 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I14 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3131992 CMLD2_000168 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#Cc3ccccc3)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I15 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5906 0.9991 3011274 CMLD2_000169 CC(C)OC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I16 mock treatment -0.183 -0.209 -0.45 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4911 -0.8451 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I17 compound treatment -0.077 -0.103 -0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0463 0.1171 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I18 compound treatment -0.091 -0.117 -0.25 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3991 -0.4651 3011312 CMLD2_000171 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I19 compound treatment 0.333 0.307 0.66 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.1399 0.1813 3131989 CMLD2_000172 CCCC[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I20 compound treatment 0.2 0.174 0.38 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.1714 0.2718 3011257 CMLD2_000173 C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I21 mock treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.1026 0.1152 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 I24 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.2748 -0.4749 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J02 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.5587 0.6609 3011347 CMLD2_000177 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCC(C)C)O2)O1)OC(=O)NCc3cccc4ccccc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J03 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2321 -0.5635 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3132114 CMLD2_000179 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J05 mock treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J06 mock treatment -0.182 -0.208 -0.45 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5011 -0.8375 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J08 compound treatment 0.048 0.0221 0.05 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.0506 0.1011 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J09 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1902 -0.5672 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J10 compound treatment -0.031 -0.0569 -0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0923 0.2698 3132116 CMLD2_000183 CO[C@@H](C(C)C)[C@@H](C)C1OC(=O)CC1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J12 compound treatment -0.087 -0.113 -0.24 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.1235 0.1199 3011350 CMLD2_000185 CC(=NOCc1cccc(c1)c2cc(no2)c3ccccc3)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J14 compound treatment 0.083 0.0571 0.12 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.6015 -0.6927 3011352 CMLD2_000187 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C=C)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J15 compound treatment 0.25 0.224 0.48 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.6752 0.9854 3132119 CMLD2_000188 CO[C@H](CO)COc1ccc(OC)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J16 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1663 -0.3982 3011353 CMLD2_000189 Oc1ccccc1C(=O)/C=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J17 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.4304 0.4915 3132120 CMLD2_000190 CC(=NOCc1ccc(cc1)c2cn(nn2)[C@@H]3COC[C@H]3O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J18 compound treatment -0.051 -0.0769 -0.17 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0921 -0.1685 3011354 CMLD2_000191 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J19 compound treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.419 0.855 3132121 CMLD2_000192 C[C@@H]1CC[C@@H]2N(CC(COCC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J20 compound treatment 0.045 0.0191 0.04 -0.25 -0.261 -0.85 -0.2 -0.207831358249772 -0.639084037633758 -0.8345 -0.7857 3011355 CMLD2_000193 CC(C)CCN1CCc2nc(c3ccccc3)c4C[C@H](C)OCc4c2C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J21 mock treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J22 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2278 -0.7325 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 J24 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.428 -0.8529 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K03 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0756 -0.1608 3132125 CMLD2_000198 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOC)O2)O1)OC(=O)NCc3ccc4OCOc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K04 compound treatment -0.512 -0.538 -1.16 0.2 0.189 0.62 0.222 0.214168641750228 0.658571264013878 0.066 0.0449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K05 compound treatment 0.28 0.254 0.55 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0852 0.1293 3011359 CMLD2_000200 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K06 compound treatment -0.179 -0.205 -0.44 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.4485 -0.4915 3132127 CMLD2_000201 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCc4ccccc4OC)O3)O2)OC(=O)NCCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K07 mock treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0667 -0.1441 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K08 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1743 -0.5656 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K09 compound treatment -0.19 -0.216 -0.47 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5111 -0.8359 3011360 CMLD2_000202 COc1cccc(c1)[C@H](O)Cn2cc(nn2)c3ccc(CON=C(C)C)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K10 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3746 -0.4877 3132128 CMLD2_000203 Cc1ccc2[nH]c3nc(CCCn4ccnc4c5ccccc5)nnc3c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K12 compound treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 0.7194 0.8204 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K15 mock treatment -0.208 -0.234 -0.5 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.0596 0.09 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K16 mock treatment -0.404 -0.43 -0.93 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.7568 -0.7609 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K17 compound treatment -0.143 -0.169 -0.36 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.3695 0.44 3132248 CMLD2_000208 CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)[C@H](O)[C@@H]4O[C@@H]4C53OCCCO5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K18 compound treatment 0.154 0.128 0.28 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0521 -0.1203 3011363 CMLD2_000209 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO)c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K19 compound treatment 0.061 0.0351 0.08 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1678 -0.491 3132249 CMLD2_000210 C[C@@H]1CC[C@@H]2N(CC(COC(=O)C(=C)C)OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.2136 -0.7443 3011399 CMLD2_000211 CCCCc1nc2CCN(CCC(C)C)Cc2c3CO[C@@H](C)Cc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K21 compound treatment -0.333 -0.359 -0.77 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.0519 0.0437 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K22 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 3011400 CMLD2_000213 C[C@@H]1CC[C@H](N[C@H]1c2ccc(cc2)c3ccco3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 K24 mock treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.0856 0.1088 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L03 compound treatment 0.038 0.0121 0.03 -0.182 -0.193 -0.63 0.333 0.325168641750228 0.99989765852309 0.2307 0.1954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L04 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.118 0.4427 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L05 compound treatment -0.069 -0.0949 -0.2 0.125 0.114 0.37 0.286 0.278168641750228 0.855372068055226 0.5903 0.6182 3132254 CMLD2_000218 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L06 compound treatment -0.222 -0.248 -0.53 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.0516 0.0608 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L07 mock treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.1386 0.1573 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L08 mock treatment 0.105 0.0791 0.17 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.2353 0.7522 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L09 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 3132255 CMLD2_000220 C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L10 compound treatment 0.556 0.53 1.14 0.818 0.807 2.62 0.154 0.146168641750228 0.449470409719946 2.4346 0.8402 3132256 CMLD2_000221 COc1ccc(cc1)c2ccc3N(CC(O)CN4CCCc5nc(C)c(C)cc45)CCCc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L12 compound treatment 0.071 0.0451 0.1 -0.3 -0.311 -1.01 -0.091 -0.0988313582497721 -0.303907668250838 -0.7025 -0.6632 3011405 CMLD2_000223 OC(CCc1ccccc1)C2=CCCC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L15 mock treatment -0.038 -0.0639 -0.14 -0.091 -0.102 -0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.4619 -0.9463 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L16 mock treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2325 0.5017 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L17 compound treatment 0.222 0.196 0.42 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4184 0.783 3011407 CMLD2_000226 C[C@H]1CC[C@@H]2N([C@@H]1c3ccccc3)C(=O)[C@@H](Cc4ccccc4)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L18 compound treatment 0.2 0.174 0.38 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.005 -0.0096 3132259 CMLD2_000227 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L19 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 0.083 0.0751686417502279 0.231144517736576 0.3721 0.9517 3132260 CMLD2_000228 C[C@@H]1CC[C@@H]2N(CC(CN3C(=O)c4ccccc4C3=O)OC2=O)[C@H]1c5ccc(Br)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L20 compound treatment -0.038 -0.0639 -0.14 0.091 0.0803 0.26 0.167 0.159168641750228 0.489445573040845 0.3538 0.6189 3011408 CMLD2_000229 CC(C)CCN1CCc2nc(COc3ccccc3)c4C[C@H](C)OCc4c2C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L21 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 -0.0521 -0.1408 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L22 compound treatment 0.207 0.181 0.39 -0.2 -0.211 -0.68 0.25 0.242168641750228 0.744671615781968 0.2599 0.2396 3011409 CMLD2_000231 C[C@H]1CC[C@H](N[C@@H]1c2ccc(C#CCN(C)C)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 L24 mock treatment -0.037 -0.0629 -0.14 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 -0.1526 -0.3402 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M02 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2554 0.7177 3132263 CMLD2_000233 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M03 compound treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1887 0.2465 3011410 CMLD2_000234 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCC3CCCCC3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M04 compound treatment 0.217 0.191 0.41 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 1.0508 0.8889 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M05 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2693 0.3434 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M06 compound treatment -0.04 -0.0659 -0.14 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3532 0.4464 3011411 CMLD2_000237 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 3132266 CMLD2_000238 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccncc3)O2)O1)OC(=O)NCc4cccc5ccccc45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M08 compound treatment -0.208 -0.234 -0.5 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.3822 -0.5254 3011412 CMLD2_000239 CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M09 mock treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 -0.038 -0.0458313582497721 -0.140932002404097 -0.3254 -0.7856 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M12 compound treatment -0.067 -0.0929 -0.2 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.6747 0.6765 3011413 CMLD2_000241 O=C1CCCC(C1)C2=CCCCC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M14 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M15 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.211 -0.5724 3132390 CMLD2_000242 Cc1cc2N(CC(O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCCc2nc1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M16 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 3011415 CMLD2_000243 CCO[C@@H]([C@H](C)/C=C/CC(=O)OC)c1cc(OC)cc([N+](=O)[O-])c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M17 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M18 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.1058 -0.1852 3132391 CMLD2_000244 CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)C#CCC2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M19 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3132392 CMLD2_000245 C[C@@H]1CC[C@@H]2N(CC(Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M20 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2924 0.5962 3011466 CMLD2_000246 COc1ccc(cc1)c2nc3CCN(CCC(C)C)Cc3c4CO[C@@H](C)Cc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M21 compound treatment -0.055 -0.0809 -0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1347 -0.7502 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 M24 compound treatment -0.063 -0.0889 -0.19 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.1914 -0.3764 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N02 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3442 -0.7866 3132396 CMLD2_000252 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOc4ccccc4)O3)O2)OC(=O)NCc5ccc6OCOc6c5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N03 compound treatment -0.147 -0.173 -0.37 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0273 -0.0525 3011471 CMLD2_000253 CCOC(=O)[C@H](CC(C)C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCCN3CCCC3=O)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N04 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0225 0.0562 3132397 CMLD2_000254 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCOC)O3)O2)OC(=O)NCCc4ccc(F)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N05 compound treatment 0.04 0.0141 0.03 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6499 0.7729 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N06 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N07 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4636 0.9276 3132399 CMLD2_000257 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCc4ccc5OCOc5c4)O3)O2)OC(=O)NCc6cccc7ccccc67 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3011473 CMLD2_000258 Cc1ccc(cc1)S(=O)(=O)n2c3ccccc3c4nnc(nc24)C(=O)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N09 mock treatment -0.12 -0.146 -0.31 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.1966 0.3489 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N10 mock treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.0435 -0.0892 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N12 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4439 -0.8404 3132400 CMLD2_000260 CCCCOC(OCCCC)C(O)CSc1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N14 mock treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.2219 -0.3474 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N15 compound treatment 0.182 0.156 0.34 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.3799 0.4482 3011477 CMLD2_000261 COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N16 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4065 0.5902 3132401 CMLD2_000262 CO[C@@H](C(C)C)[C@@H](C)C1OC1CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N17 compound treatment -0.286 -0.312 -0.67 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.6193 -0.8083 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N18 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 0.0299 0.0371 3011479 CMLD2_000264 CCCCC#C[C@H]1O[C@H](COC(=O)OCC)[C@@H](Oc2cc(OC)c(OC)c(OC)c2)C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N19 compound treatment -0.055 -0.0809 -0.17 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.455 0.6323 3132403 CMLD2_000265 C[C@H]1CC[C@@H]2N(CC(COc3ccc(cc3)C(C)(C)C)OC2=O)[C@@H]1c4ccc(Br)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N20 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2003 -0.3708 3011480 CMLD2_000266 C[C@H]1Cc2c(nc3CCN(CCOc4ccccc4)Cc3c2CO1)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N21 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N22 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2366 0.3879 3011481 CMLD2_000268 C[C@@H]1CC[C@H](N[C@H]1c2ccc(NC(=O)C)cc2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 N24 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O03 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.264 0.6854 3011482 CMLD2_000273 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O04 compound treatment -0.045 -0.0709 -0.15 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5389 -0.698 3132527 CMLD2_000274 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCC4CCCCC4)O3)O2)OC(=O)NCCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O05 compound treatment -0.037 -0.0629 -0.14 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1259 -0.2331 3011483 CMLD2_000275 COCCNC(=O)OCC1CCCC2(CC(CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)OC(=O)NCCc3ccc(F)cc3)O1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O06 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.041 0.0509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O07 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 3011485 CMLD2_000277 COc1ccc2C(=O)[C@@H](O)[C@@H](Oc2c1)c3cccc(c3)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3132529 CMLD2_000278 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O09 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O10 compound treatment -0.083 -0.109 -0.23 0.5 0.489 1.59 0.333 0.325168641750228 0.99989765852309 1.3602 0.7183 3132530 CMLD2_000280 OC(CCCCBr)C1=CCCCC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O12 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1319 -0.4059 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O15 compound treatment 0.043 0.0171 0.04 -0.08 -0.0907 -0.29 0.125 0.117168641750228 0.36029504538871 0.0591 0.1265 3132532 CMLD2_000283 Nc1ccccc1C(=O)/C=C/c2ccc3OCOc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O16 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.3092 0.4999 3131858 CMLD2_000284 COC(=O)C/C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O17 mock treatment 0.038 0.0121 0.03 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4128 0.8435 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3011536 CMLD2_000285 OC[C@H]1O[C@@H](C=C[C@@H]1O)C#Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O19 compound treatment -0.138 -0.164 -0.35 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4463 -0.8406 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O20 compound treatment -0.208 -0.234 -0.5 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.711 -0.9852 3011537 CMLD2_000287 C[C@H]1Cc2c(COc3ccccc3)nc4CCN(CCOc5ccccc5)Cc4c2CO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O21 compound treatment 0.107 0.0811 0.17 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.124 0.235 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O22 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.2265 0.2965 3011538 CMLD2_000289 C[C@@H]1CC[C@H](N[C@H]1c2cccc(c2)N3CCOCC3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 O24 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P03 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.7944 0.8343 3011540 CMLD2_000294 COC(=O)[C@H](C)NC(=O)CCC1CC(CC2(CCCC(COC(=O)NCCOc3ccccc3)O2)O1)OC(=O)NCc4ccc5OCOc5c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P04 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 3132538 CMLD2_000295 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2CC(CC3(CCCC(COC(=O)NCCCN4CCCC4=O)O3)O2)OC(=O)NCCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P05 compound treatment -0.066 -0.0919 -0.2 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4428 0.4342 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P06 compound treatment 0.031 0.00506 0.01 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1499 0.5246 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P07 compound treatment -0.049 -0.0749 -0.16 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3356 -0.7841 3011542 CMLD2_000298 CCN(CC)CC(O)CN1CCCCc2nc(C)c(C)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P08 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 3131847 CMLD2_000299 C[C@@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P09 compound treatment 0.063 0.0371 0.08 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1897 0.6399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P10 compound treatment 0.13 0.104 0.22 -0.2 -0.211 -0.68 0.909 0.901168641750228 2.77110489489522 1.334 0.4659 3011543 CMLD2_000301 COCOc1ccc(Br)cc1C(=O)/C=C/c2ccc3OCOc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P12 mock treatment -0.16 -0.186 -0.4 -0.125 -0.136 -0.44 -0.083 -0.0908313582497721 -0.27930756774567 -0.6474 -0.9835 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P15 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3723 0.7714 3011545 CMLD2_000304 Brc1ccc(cc1)[C@@H]2OC(=O)C[C@@H]2c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P16 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3113 0.7407 3132542 CMLD2_000305 COC(=O)[C@H]1[C@@H](C(=O)[C@]2(O)c3ccccc3O[C@@]12c4ccccc4)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P17 mock treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P18 compound treatment -0.097 -0.123 -0.27 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1757 -0.3155 3132543 CMLD2_000306 COc1ccc(O[C@@H]2[C@H](O)CO[C@H]2/C=C/c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P19 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0923 0.2589 3011546 CMLD2_000307 C[C@@H]1CCC2N(C[C@H](O)CN(Cc3ccccc3)C2=O)[C@H]1c4ccc(Br)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P20 compound treatment 0.048 0.0221 0.05 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2019 0.6108 3132544 CMLD2_000308 CCCCc1nc2CCN(CCOc3ccccc3)Cc2c4CO[C@@H](C)Cc14 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P21 compound treatment 0.0 -0.0259 -0.06 -0.046 -0.0567 -0.18 0.3 0.292168641750228 0.898422243939271 0.38 0.4136 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P22 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.1653 -0.3351 3011547 CMLD2_000310 COCC#Cc1ccc(cc1)[C@@H]2N[C@@H](CC[C@H]2C)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2109 P24 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A02 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.6233 -0.7486 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A03 compound treatment 0.13 0.104 0.22 0.273 0.262 0.85 -0.375 -0.382831358249772 -1.17721123618432 -0.0578 -0.0393 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A04 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.6261 -0.9701 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A05 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A06 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5358 0.7377 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A07 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2604 -0.4449 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A08 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2579 -0.6609 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A09 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 -0.0692 -0.1479 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A12 compound treatment -0.136 -0.162 -0.35 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4701 -0.835 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A14 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A15 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A16 compound treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2422 0.3321 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A17 compound treatment -0.087 -0.113 -0.24 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.6311 -0.973 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A18 compound treatment 0.071 0.0451 0.1 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.466 0.6198 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A19 compound treatment -0.045 -0.0709 -0.15 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.5539 -0.9344 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A20 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1521 -0.7278 3010882 CMLD2_000330 C[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A21 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3982 0.8496 3130480 CMLD2_000331 C[C@H]/1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C\C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 A24 compound treatment 0.696 0.67 1.44 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 1.2122 0.7984 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B02 compound treatment -0.037 -0.0629 -0.14 10.125 10.1 6.43 0.125 0.117168641750228 0.36029504538871 3.8414 0.5965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B03 compound treatment 0.087 0.0611 0.13 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2617 0.3316 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B04 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5582 -0.8393 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B05 compound treatment -0.167 -0.193 -0.42 0.333 0.322 1.05 -0.111 -0.118831358249772 -0.365407919513759 0.1539 0.1298 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B06 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.484 0.6458 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B07 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -4.0E-4 -7.0E-4 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B08 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.081 0.1119 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B09 compound treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.1696 -0.2516 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B10 compound treatment 0.075 0.0491 0.11 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.6739 0.8073 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B14 mock treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1143 0.2101 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B15 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5582 -0.8393 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B16 compound treatment 0.286 0.26 0.56 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1157 -0.1488 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B17 compound treatment -0.25 -0.276 -0.59 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 -0.1916 -0.1972 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B18 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4027 0.5851 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B19 compound treatment -0.16 -0.186 -0.4 -0.125 -0.136 -0.44 -0.214 -0.221831358249772 -0.682134213517803 -0.8799 -0.9714 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B20 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 1.273 1.26516864175023 3.4416702795264 2.7681 0.7443 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B21 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.7 0.692168641750228 2.12842726919769 1.13 0.5192 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B22 compound treatment 0.273 0.247 0.53 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.5978 0.5353 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 B24 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.0764 -0.1656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C03 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.3016 -0.4168 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C04 compound treatment 0.038 0.0121 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1894 0.5773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C05 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3521 -0.4892 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C06 compound treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.324 0.7546 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C07 compound treatment -0.069 -0.0949 -0.2 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3605 -0.8081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C08 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2928 -0.6502 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C09 compound treatment -0.231 -0.257 -0.55 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.0321 0.0457 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C10 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.4152 0.5616 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C12 mock treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1838 0.2547 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C15 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C16 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5252 -0.9401 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.082 -0.2039 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C18 compound treatment -0.103 -0.129 -0.28 -0.122 -0.133 -0.43 -0.2 -0.207831358249772 -0.639084037633758 -0.7785 -0.9498 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C19 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.6806 0.6652 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C20 compound treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3010936 CMLD2_000373 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C22 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 0.4 0.392168641750228 1.20592350025388 0.6048 0.4685 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 C24 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.077 0.0691686417502279 0.2126944423577 0.0705 0.3165 3010937 CMLD2_000376 C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D03 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.3969 -0.6838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D04 compound treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.1923 -0.2545 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D05 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.1468 -0.1985 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D06 compound treatment -0.121 -0.147 -0.32 -0.05 -0.0607 -0.2 0.0 -0.0078313582497721 -0.0240815250045467 -0.3107 -0.8308 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D07 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2588 -0.4376 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D08 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.083 0.0751686417502279 0.231144517736576 -0.2828 -0.5033 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D09 compound treatment -0.043 -0.0689 -0.15 0.455 0.444 1.44 0.0 -0.0078313582497721 -0.0240815250045467 0.7343 0.5056 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D10 compound treatment -0.25 -0.276 -0.59 0.333 0.322 1.05 0.167 0.159168641750228 0.489445573040845 0.5441 0.4184 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D12 mock treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.5735 0.8951 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D15 mock treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.057 -0.1102 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D16 mock treatment 0.071 0.0451 0.1 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4069 0.9229 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D17 compound treatment 0.043 0.0171 0.04 0.1 0.0893 0.29 -0.1 -0.107831358249772 -0.331582781319152 -0.0025 -0.0058 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D18 compound treatment -0.03 -0.0559 -0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3018 0.6412 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D19 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D20 compound treatment -0.182 -0.208 -0.45 0.333 0.322 1.05 0.1 0.0921686417502279 0.283419731310059 0.5098 0.4341 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D21 compound treatment -0.045 -0.0709 -0.15 -0.077 -0.0877 -0.29 0.818 0.810168641750228 2.49127875164893 1.1855 0.4719 3130767 CMLD2_000393 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D22 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.167 0.159168641750228 0.489445573040845 0.7934 0.7472 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 D24 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5589 0.7751 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E02 mock treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 0.0517 0.0768 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E03 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1603 0.4728 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E05 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.8074 0.6902 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E07 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2806 0.4165 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E08 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5101 -0.7068 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E12 compound treatment 1.321 1.3 2.42 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 1.2172 0.482 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E14 compound treatment -0.035 -0.0609 -0.13 0.25 0.239 0.78 -0.25 -0.257831358249772 -0.792834665791061 -0.0844 -0.0754 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E15 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E16 compound treatment -0.038 -0.0639 -0.14 0.222 0.211 0.69 -0.25 -0.257831358249772 -0.792834665791061 -0.1407 -0.1329 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E17 mock treatment 0.16 0.134 0.29 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.1465 0.2409 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E18 mock treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3379 -0.7789 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E19 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4217 0.4103 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E20 compound treatment -0.105 -0.131 -0.28 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1856 -0.3284 3130777 CMLD2_000410 C[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E21 compound treatment 0.118 0.0921 0.2 -0.286 -0.297 -0.96 0.444 0.436168641750228 1.3412240530323 0.3321 0.1996 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 E24 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 0.182 0.174168641750228 0.535570761488036 -0.1395 -0.181 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F02 mock treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2004 -0.5529 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.16 -0.4133 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F05 compound treatment 0.015 -0.0109 -0.02 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1871 0.5012 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F06 compound treatment 0.409 0.383 0.83 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 1.1092 0.9415 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F07 compound treatment -0.04 -0.0659 -0.14 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1536 -0.2735 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F08 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F09 mock treatment -0.174 -0.2 -0.43 -0.333 -0.344 -1.12 0.111 0.103168641750228 0.317244869504666 -0.7108 -0.5737 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F10 mock treatment 0.095 0.0691 0.15 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0828 0.1696 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F12 compound treatment 0.037 0.0111 0.02 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2285 -0.5756 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F14 compound treatment -0.261 -0.287 -0.62 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -1.0297 -0.9722 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F15 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1831 -0.3195 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F17 mock treatment 0.087 0.0611 0.13 0.375 0.364 1.18 0.125 0.117168641750228 0.36029504538871 0.9679 0.7774 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F18 mock treatment -0.08 -0.106 -0.23 -0.333 -0.344 -1.12 -0.222 -0.229831358249772 -0.706734314022971 -1.185 -0.8832 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F19 compound treatment -0.052 -0.0779 -0.17 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 0.9127 0.5124 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F20 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.1453 -0.2961 3130913 CMLD2_000428 C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F21 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.5362 0.9982 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F22 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1801 -0.1855 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 F24 compound treatment 0.28 0.254 0.55 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.699 0.7952 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G03 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G04 mock treatment -0.1 -0.126 -0.27 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.202 -0.3512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G05 compound treatment -0.143 -0.169 -0.36 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6496 -0.9993 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G06 compound treatment 0.141 0.115 0.25 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.3815 0.4264 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G07 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2073 -0.5612 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G08 compound treatment -0.056 -0.0819 -0.18 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.491 -0.7395 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G09 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.048 -0.0924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G10 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.7544 -0.7532 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G12 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G15 compound treatment 0.1 0.0741 0.16 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1501 -0.3513 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G16 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0144 0.0308 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G17 compound treatment -0.034 -0.0599 -0.13 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2773 0.6149 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G18 compound treatment -0.304 -0.33 -0.71 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.2363 -0.3018 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G19 mock treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4927 -0.8347 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G20 mock treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4247 0.5449 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G21 compound treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0157 -0.0281 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G22 compound treatment 0.04 0.0141 0.03 0.444 0.433 1.41 0.2 0.192168641750228 0.590920987624665 1.172 0.767 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 G24 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H03 mock treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2539 -0.6958 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H04 mock treatment 0.167 0.141 0.3 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.0562 -0.0702 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H05 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0289 0.0699 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H06 compound treatment -0.067 -0.0929 -0.2 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1609 -0.2951 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H07 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.2229 0.2864 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.2278 -0.7325 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H09 compound treatment -0.04 -0.0659 -0.14 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4914 -0.7021 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H10 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5209 -0.7665 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H12 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H15 compound treatment 0.04 0.0141 0.03 0.1 0.0893 0.29 0.25 0.242168641750228 0.744671615781968 0.6151 0.769 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H16 compound treatment -0.059 -0.0849 -0.18 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.7783 -0.8855 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5209 -0.7665 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H18 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H19 mock treatment -0.12 -0.146 -0.31 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4239 -0.8378 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H20 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H21 compound treatment 0.038 0.0121 0.03 0.4 0.389 1.27 0.182 0.174168641750228 0.535570761488036 1.055 0.7675 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H22 compound treatment 0.0 -0.0259 -0.06 0.2 0.189 0.62 0.167 0.159168641750228 0.489445573040845 0.6057 0.7682 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 H24 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0953 0.361 3131066 CMLD2_000472 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I02 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3488 -0.6377 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I03 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 -0.6624 -0.7468 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I04 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.7559 0.6895 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I05 mock treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4015 -0.8523 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I06 mock treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0259 0.2313 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I07 compound treatment 5.571 5.55 3.86 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 2.8584 0.7244 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I08 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5806 0.6995 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I09 compound treatment -0.083 -0.109 -0.23 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2997 0.3686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I12 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 0.182 0.174168641750228 0.535570761488036 -0.1395 -0.181 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I14 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.45 -0.8487 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I15 compound treatment 0.043 0.0171 0.04 -0.022 -0.0327 -0.11 0.0 -0.0078313582497721 -0.0240815250045467 -0.054 -0.4697 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I16 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0708 -0.123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I17 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.4542 0.5718 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I18 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.228 -0.673 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I19 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3878 -0.8257 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I20 compound treatment -0.087 -0.113 -0.24 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.8213 -0.8718 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I21 mock treatment 106.962 107.0 5.14 0.25 0.239 0.78 -0.2 -0.207831358249772 -0.639084037633758 3.047 0.5819 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 I24 compound treatment 0.125 0.0991 0.21 0.25 0.239 0.78 0.091 0.0831686417502279 0.255744618241744 0.7202 0.8509 3011157 CMLD2_000492 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J02 compound treatment 0.238 0.212 0.46 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.23 0.501 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J03 compound treatment -0.273 -0.299 -0.64 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.8363 -0.9731 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J04 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3766 -0.8456 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J05 mock treatment -0.034 -0.0599 -0.13 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.514 -0.9281 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J06 mock treatment 0.136 0.11 0.24 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1143 0.2101 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J07 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2941 -0.4419 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J08 compound treatment -0.185 -0.211 -0.45 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.7657 -0.7959 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J09 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 0.8 0.792168641750228 2.4359285255123 1.2622 0.4854 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J10 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4361 -0.8689 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J12 compound treatment 0.083 0.0571 0.12 -0.429 -0.44 -1.43 0.0 -0.0078313582497721 -0.0240815250045467 -0.7682 -0.5353 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J14 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J15 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J16 compound treatment -0.043 -0.0689 -0.15 0.077 0.0663 0.22 0.0 -0.0078313582497721 -0.0240815250045467 0.0248 0.0942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J17 compound treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0723 0.1747 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J18 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 0.222 0.214168641750228 0.658571264013878 -0.1413 -0.1315 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J19 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5604 -0.9819 3131320 CMLD2_000509 CCN1C(=O)[C@@H]2CC[C@@H]3[C@@H]([C@@H]2C1=O)[C@H](O)C=CC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J20 compound treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.8418 -0.9303 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J21 mock treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J22 mock treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.1487 -0.2565 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 J24 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.5 0.492168641750228 1.51342475656848 0.7717 0.5075 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K03 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1713 -0.4127 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K04 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K05 compound treatment -0.023 -0.0489 -0.11 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3106 0.6649 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K06 compound treatment -0.361 -0.387 -0.83 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.7126 -0.7819 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K07 mock treatment -0.269 -0.295 -0.64 -0.222 -0.233 -0.76 0.083 0.0751686417502279 0.231144517736576 -0.6704 -0.6606 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K08 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K09 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4827 -0.8379 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K10 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.1013 0.1614 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K12 compound treatment 0.304 0.278 0.6 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5205 0.7622 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K15 mock treatment 0.038 0.0121 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2066 -0.5715 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K16 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0467 -0.096 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K17 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.3969 -0.6838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K18 compound treatment -0.19 -0.216 -0.47 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.9165 -0.9542 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K19 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.2 0.192168641750228 0.590920987624665 0.9139 0.7588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K20 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K21 compound treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 0.556 0.548168641750228 1.68562546010466 1.1057 0.6384 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K22 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.5175 0.824 3011072 CMLD2_000530 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](C)COC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 K24 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0805 0.1129 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L03 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L04 compound treatment 0.269 0.243 0.52 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 0.0467 0.0702 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L05 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.444 0.436168641750228 1.3412240530323 0.7402 0.5147 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L06 compound treatment 0.081 0.0551 0.12 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.4205 0.9383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L07 mock treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3381 -0.4058 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L08 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3471 -0.8511 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L09 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L10 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.4062 0.7081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.525 0.5239 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L15 mock treatment 0.161 0.135 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1342 0.456 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L16 mock treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2248 -0.5656 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L17 compound treatment 0.08 0.0541 0.12 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.8555 0.7769 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L18 compound treatment 0.067 0.0411 0.09 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2142 0.6469 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L19 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.6681 0.6558 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L20 compound treatment -0.267 -0.293 -0.63 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.2109 -0.3032 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L21 compound treatment -0.304 -0.33 -0.71 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.3272 0.284 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L22 compound treatment 74.314 74.3 5.04 0.0 -0.0107 -0.03 -0.444 -0.451831358249772 -1.3893871030414 2.0878 0.3993 3131457 CMLD2_000548 CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 L24 mock treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.455 -0.462831358249772 -1.423212241236 -0.4048 -0.2494 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M02 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1848 -0.4319 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M03 compound treatment 1.348 1.32 2.44 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 1.3773 0.5634 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M04 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1613 -0.3837 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M05 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M06 compound treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.274 0.7356 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M07 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3814 0.761 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M08 compound treatment 0.179 0.153 0.33 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.119 0.1872 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M09 mock treatment 0.231 0.205 0.44 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.2784 0.418 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M12 compound treatment -0.075 -0.101 -0.22 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 -0.4147 -0.5011 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M14 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5661 -0.7004 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M15 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 -0.0793 -0.088 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M16 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M18 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 3011178 CMLD2_000562 Cn1c(=O)n2CC[C@H]3[C@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)n2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M19 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M20 compound treatment -0.148 -0.174 -0.37 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.288 -0.4363 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M21 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0478 -0.1199 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 M24 compound treatment 0.04 0.0141 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2248 -0.5656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.586 0.7191 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N03 compound treatment 0.045 0.0191 0.04 0.091 0.0803 0.26 0.625 0.617168641750228 1.89780132696174 1.2702 0.6629 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N04 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0252 -0.0496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N05 compound treatment -0.059 -0.0849 -0.18 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.5642 0.4707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N06 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N07 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3544 -0.7603 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N08 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.6356 0.9945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N09 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.6044 -0.6892 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N10 mock treatment 0.136 0.11 0.24 0.25 0.239 0.78 -0.2 -0.207831358249772 -0.639084037633758 0.2172 0.21 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N12 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3878 -0.8257 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N14 mock treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0128 0.0259 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N15 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4965 -0.869 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N16 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0238 -0.0454 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N17 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0023 -0.0055 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N19 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N20 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2972 0.5168 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N21 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3922 0.6486 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N22 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 0.9763 0.6277 3011226 CMLD2_000586 CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 N24 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4516 -0.8472 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O03 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.7048 -0.8182 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O04 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O05 compound treatment 0.231 0.205 0.44 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2213 0.4983 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O06 compound treatment -0.071 -0.0969 -0.21 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0312 0.0392 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O07 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.5803 0.7799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O08 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.113 -0.2383 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O09 compound treatment 0.167 0.141 0.3 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.2884 0.3728 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O10 compound treatment -0.13 -0.156 -0.34 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.397 0.3607 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O12 mock treatment 0.182 0.156 0.34 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.577 0.7539 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O15 compound treatment 0.08 0.0541 0.12 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3833 -0.5006 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O16 compound treatment 0.231 0.205 0.44 -0.3 -0.311 -1.01 0.0 -0.0078313582497721 -0.0240815250045467 -0.3418 -0.3099 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O17 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.2859 -0.3477 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O18 compound treatment -0.063 -0.0889 -0.19 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4997 -0.7479 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O19 compound treatment 0.333 0.307 0.66 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.7182 0.9195 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O20 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 3012179 CMLD2_000606 CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)\C=C\[C@@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O21 compound treatment 0.864 0.838 1.81 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 1.3643 0.7176 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O22 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.054 -0.1328 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 O24 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.455 0.447168641750228 1.37504919122691 1.1578 0.8009 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P03 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2384 -0.5799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P04 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P05 compound treatment 0.174 0.148 0.32 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.4634 -0.5157 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P06 compound treatment -0.191 -0.217 -0.47 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.501 -0.8427 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P07 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.008 0.0216 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P08 compound treatment -0.032 -0.0579 -0.12 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2693 0.4285 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P09 compound treatment 0.038 0.0121 0.03 0.3 0.289 0.94 0.3 0.292168641750228 0.898422243939271 1.0768 0.8277 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P10 compound treatment 0.115 0.0891 0.19 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.5877 0.9201 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P12 mock treatment 0.13 0.104 0.22 -0.034 -0.0447 -0.15 0.182 0.174168641750228 0.535570761488036 0.3549 0.5929 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P15 compound treatment 0.133 0.107 0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0993 0.4233 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P16 compound treatment -0.12 -0.146 -0.31 0.286 0.275 0.9 0.0 -0.0078313582497721 -0.0240815250045467 0.3212 0.3385 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P17 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2802 0.741 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P18 compound treatment 0.161 0.135 0.29 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3312 0.7667 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P19 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P20 compound treatment 0.15 0.124 0.27 0.538 0.527 1.71 3.778 3.77016864175023 5.05995557565603 4.0656 0.76 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P21 compound treatment -0.069 -0.0949 -0.2 0.4 0.389 1.27 0.4 0.392168641750228 1.20592350025388 1.3088 0.7436 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P22 compound treatment 0.2 0.174 0.38 0.7 0.689 2.24 1.455 1.44716864175023 3.65757868978316 3.6222 0.8412 3012189 CMLD2_000630 CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](C)COC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2110 P24 compound treatment 0.0 -0.0259 -0.06 0.4 0.389 1.27 0.909 0.901168641750228 2.77110489489522 2.2984 0.7543 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A02 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A03 compound treatment -0.091 -0.117 -0.25 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.6675 0.5873 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A04 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 -0.111 -0.118831358249772 -0.365407919513759 0.3617 0.3255 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A05 compound treatment -0.119 -0.145 -0.31 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.6836 -0.7566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A06 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0225 0.0562 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A08 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4027 0.5851 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A09 compound treatment -0.019 -0.0449 -0.1 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2652 0.4421 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A12 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A14 mock treatment 0.045 0.0191 0.04 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.1886 -0.2494 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A15 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0263 -0.0502 3131740 CMLD2_000645 CCc1cc2CN(CC/C(=N/OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A16 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0798 -0.1518 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 3012195 CMLD2_000647 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cc(no5)c6c(C)cc(C)cc6C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A18 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A19 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4538 0.6498 3012196 CMLD2_000649 C[C@H](ON=C(C)C)c1cc(no1)c2c(C)cc(C)cc2C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A20 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4703 -0.8418 3131861 CMLD2_000650 CO/N=C/[C@@H](C)[C@H](OCc1ccccc1)C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A21 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0964 -0.2068 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 A24 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0418 0.1404 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B02 compound treatment -0.048 -0.0739 -0.16 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3043 0.5949 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B03 compound treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2739 0.6999 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B04 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.0335 0.0618 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B05 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.6097 -0.7874 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B06 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B07 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.2595 0.3016 3012199 CMLD2_000659 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B08 compound treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.2708 0.337 3131866 CMLD2_000660 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B09 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4021 0.661 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B10 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2163 0.4967 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B12 compound treatment -0.208 -0.234 -0.5 -0.25 -0.261 -0.85 0.182 0.174168641750228 0.535570761488036 -0.4713 -0.4199 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B14 mock treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.2605 -0.3844 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B15 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B16 compound treatment -0.2 -0.226 -0.49 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.5099 -0.5262 3012230 CMLD2_000666 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B17 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1931 -0.3327 3131870 CMLD2_000667 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B18 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2346 -0.5701 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B19 compound treatment 0.308 0.282 0.61 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3171 0.5203 3131871 CMLD2_000669 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CON=C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B20 compound treatment -0.042 -0.0679 -0.15 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.1537 0.1762 3012232 CMLD2_000670 CCc1cc2CN(CC/C(=N/OC)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B21 compound treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2828 -0.4979 3131872 CMLD2_000671 C[C@@H]1CC[C@@H]2N(C[C@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B22 compound treatment 0.045 0.0191 0.04 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.2815 0.3324 3131873 CMLD2_000672 COc1ccc(OC[C@H]2CN3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 B24 mock treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.357 -0.8542 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C03 compound treatment 0.16 0.134 0.29 0.1 0.0893 0.29 -0.222 -0.229831358249772 -0.706734314022971 -0.0735 -0.09 3131874 CMLD2_000675 CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CCC[C@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C04 compound treatment -0.048 -0.0739 -0.16 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3137 -0.7956 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C05 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C06 compound treatment -0.147 -0.173 -0.37 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1562 0.2656 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C07 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.528 0.7084 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C08 compound treatment -0.048 -0.0739 -0.16 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4959 -0.9469 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C09 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.7687 -0.8928 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C10 compound treatment -0.174 -0.2 -0.43 0.333 0.322 1.05 0.091 0.0831686417502279 0.255744618241744 0.5038 0.4337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C12 mock treatment -0.042 -0.0679 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0898 0.2507 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C15 mock treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.6387 -0.8206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C16 mock treatment -0.16 -0.186 -0.4 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.4531 -0.8403 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C17 compound treatment -0.159 -0.185 -0.4 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0295 -0.0541 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C18 compound treatment -0.294 -0.32 -0.69 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.4209 -0.4975 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C19 compound treatment -0.364 -0.39 -0.84 0.111 0.1 0.33 -0.4 -0.407831358249772 -1.25408655026297 -1.0211 -0.6611 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C20 compound treatment -0.125 -0.151 -0.33 0.375 0.364 1.18 0.2 0.192168641750228 0.590920987624665 0.8371 0.6141 3131996 CMLD2_000688 CO/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C21 compound treatment 0.12 0.0941 0.2 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.1767 0.1912 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C22 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.091 -0.0988313582497721 -0.303907668250838 -0.6445 -0.7887 3131997 CMLD2_000690 COc1ccc(OC[C@@H]2CC3[C@H]([C@H](C)CC[C@H]3C(=O)O2)c4ccc(Br)cc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 C24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D03 compound treatment 0.0 -0.0259 -0.06 1.0 0.989 3.22 0.0 -0.0078313582497721 -0.0240815250045467 1.8108 0.5629 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D04 compound treatment -0.192 -0.218 -0.47 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.289 0.3287 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D05 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D06 compound treatment 0.5 0.474 1.02 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.3591 0.3306 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D07 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4748 0.741 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D08 compound treatment 0.122 0.0961 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0856 0.4051 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D09 compound treatment 0.148 0.122 0.26 -0.182 -0.193 -0.63 -0.091 -0.0988313582497721 -0.303907668250838 -0.3852 -0.5175 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D10 compound treatment 0.071 0.0451 0.1 0.133 0.122 0.4 0.333 0.325168641750228 0.99989765852309 0.863 0.7987 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D12 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0418 0.1404 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D15 mock treatment 0.148 0.122 0.26 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.5027 0.9971 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D16 mock treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D17 compound treatment 0.032 0.00606 0.01 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2483 -0.6055 3132005 CMLD2_000703 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D18 compound treatment 0.393 0.367 0.79 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.2146 0.2425 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D19 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.178 -0.5791 3132006 CMLD2_000705 C[C@@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D20 compound treatment -0.194 -0.22 -0.47 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.0575 0.0922 3012284 CMLD2_000706 CO/N=C/[C@@H](OC)[C@H](C)\C=C\CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D21 compound treatment 0.154 0.128 0.28 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.6886 0.7022 3132007 CMLD2_000707 CCCC[C@H]1CN2[C@H]([C@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D22 compound treatment 0.345 0.319 0.69 0.2 0.189 0.62 0.417 0.409168641750228 1.25819871382736 1.4789 0.9477 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 D24 mock treatment -0.222 -0.248 -0.53 -0.1 -0.111 -0.36 -0.273 -0.280831358249772 -0.863559954743421 -1.0149 -0.942 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E02 mock treatment -0.049 -0.0749 -0.16 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3491 -0.7924 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E03 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2309 0.4474 3012286 CMLD2_000709 CO[C@@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E04 compound treatment 0.0 -0.0259 -0.06 -0.077 -0.0877 -0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.2108 -0.7231 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E05 compound treatment 0.19 0.164 0.35 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3922 0.7749 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E06 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.0641 -0.1373 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E07 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.01 -0.0121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E08 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2003 -0.3708 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E09 mock treatment -0.046 -0.0719 -0.16 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0736 0.2074 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E12 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1145 -0.3403 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E14 compound treatment -0.02 -0.0459 -0.1 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3391 0.6838 3132130 CMLD2_000718 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC(C)CN2CCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E15 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4969 0.5271 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E16 compound treatment 0.0 -0.0259 -0.06 -0.117 -0.128 -0.42 -0.125 -0.132831358249772 -0.408458095397804 -0.5078 -0.8679 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E17 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E18 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E19 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 3012338 CMLD2_000721 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E20 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.1038 -0.2178 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E21 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.7528 0.9396 3131584 CMLD2_000722 C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 E24 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F02 mock treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.8082 -0.9068 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F03 compound treatment 0.125 0.0991 0.21 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.286 -0.3985 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F04 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2321 0.3335 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F05 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1124 0.2791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F06 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.8326 0.9669 3012341 CMLD2_000727 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F07 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.556 0.548168641750228 1.68562546010466 1.6247 0.7884 3132135 CMLD2_000728 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCc4nc(C)c(C)cc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F09 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3459 0.7349 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F10 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1305 -0.3608 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F12 compound treatment -0.038 -0.0639 -0.14 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2986 0.6128 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F14 compound treatment 0.143 0.117 0.25 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5285 0.7216 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F15 compound treatment 0.091 0.0651 0.14 0.364 0.353 1.15 0.0 -0.0078313582497721 -0.0240815250045467 0.7303 0.6309 3132138 CMLD2_000734 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F16 compound treatment 0.333 0.307 0.66 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 0.1263 0.1623 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F17 mock treatment -0.192 -0.218 -0.47 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0706 -0.1177 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F18 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0775 -0.1519 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F19 compound treatment 0.04 0.0141 0.03 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.054 -0.0992 3012344 CMLD2_000736 CO/N=C(\C)/CCC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F20 mock treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.1227 0.1921 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F21 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4581 0.7184 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F22 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3495 0.441 3132140 CMLD2_000738 CO[C@@H]([C@H](C)/C=C/CC(=O)OCCCc1ccccc1)C2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 F24 mock treatment 0.036 0.0101 0.02 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4103 0.8388 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G03 mock treatment -0.065 -0.0909 -0.2 -0.182 -0.193 -0.63 0.111 0.103168641750228 0.317244869504666 -0.2917 -0.4001 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G04 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0313 0.0797 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G05 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2628 -0.409 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G06 compound treatment 0.025 -9.41E-4 0.0 0.444 0.433 1.41 0.5 0.492168641750228 1.51342475656848 1.686 0.8154 3012347 CMLD2_000742 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCCCc4nc(C)c(C)cc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G07 mock treatment 0.417 0.391 0.84 0.556 0.545 1.77 0.8 0.792168641750228 2.4359285255123 2.9167 0.9323 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G08 mock treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.417 0.409168641750228 1.25819871382736 0.3097 0.2109 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G09 compound treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.3662 0.4489 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G10 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G15 compound treatment 0.063 0.0371 0.08 0.5 0.489 1.59 0.444 0.436168641750228 1.3412240530323 1.7389 0.8351 3132147 CMLD2_000749 CCc1cc2CN(CC/C(=N/OC(C)CN3CCCc4nc(C)c(C)cc34)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G16 compound treatment 0.335 0.309 0.67 -0.1 -0.111 -0.36 0.25 0.242168641750228 0.744671615781968 0.6069 0.5714 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G17 compound treatment -0.162 -0.188 -0.41 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0708 -0.1373 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G18 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.5367 0.5168 3132267 CMLD2_000752 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CON=C(C)C)c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G19 mock treatment 0.483 0.457 0.99 0.556 0.545 1.77 0.8 0.792168641750228 2.4359285255123 2.9989 0.9461 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G20 mock treatment 0.083 0.0571 0.12 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.0245 -0.0254 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G22 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1878 -0.5589 3132268 CMLD2_000754 CO[C@H]([C@@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)CO)C2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 G24 mock treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3884 0.6438 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H03 mock treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1085 -0.7984 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H04 mock treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.299 0.73 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H05 compound treatment -0.154 -0.18 -0.39 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.6896 -0.9968 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H06 compound treatment -0.093 -0.119 -0.26 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.379 -0.8466 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H07 mock treatment 0.0 -0.0259 -0.06 -0.182 -0.193 -0.63 -0.091 -0.0988313582497721 -0.303907668250838 -0.5694 -0.8152 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H08 compound treatment 0.033 0.00706 0.02 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1867 -0.6096 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H09 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 -0.154 -0.161831358249772 -0.49763345972904 -0.2923 -0.5852 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H10 compound treatment -0.086 -0.112 -0.24 0.0 -0.0107 -0.03 7.833 7.82516864175023 5.85895832204371 3.2233 0.5497 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H12 compound treatment -0.133 -0.159 -0.34 -0.018 -0.0287 -0.09 0.182 0.174168641750228 0.535570761488036 0.0576 0.0896 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H15 compound treatment -0.043 -0.0689 -0.15 0.364 0.353 1.15 -0.1 -0.107831358249772 -0.331582781319152 0.3859 0.3203 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H16 compound treatment 0.208 0.182 0.39 0.4 0.389 1.27 -0.1 -0.107831358249772 -0.331582781319152 0.7659 0.5607 3132276 CMLD2_000767 CC(CN1CCCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H17 compound treatment -0.105 -0.131 -0.28 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4315 -0.8232 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H18 compound treatment 0.35 0.324 0.7 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.0154 -0.0177 3012416 CMLD2_000769 CCCNC(=O)OC[C@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc2ccc(OC)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H19 mock treatment 0.24 0.214 0.46 0.1 0.0893 0.29 -0.231 -0.238831358249772 -0.734409427091286 0.0101 0.011 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H20 mock treatment 0.0 -0.0259 -0.06 0.182 0.171 0.56 0.077 0.0691686417502279 0.2126944423577 0.4121 0.6882 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H21 compound treatment -0.148 -0.174 -0.37 -0.091 -0.102 -0.33 -0.154 -0.161831358249772 -0.49763345972904 -0.6947 -0.9848 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H22 compound treatment 0.214 0.188 0.41 0.1 0.0893 0.29 0.091 0.0831686417502279 0.255744618241744 0.5494 0.9803 3012418 CMLD2_000771 CO[C@H]1[C@H](C)/C(=C\CCOCC#CC)/c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 H24 mock treatment 0.074 0.0481 0.1 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4426 0.6366 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I02 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4723 0.9381 3012419 CMLD2_000773 C[C@@H]/1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C\C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I03 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4557 0.7609 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I04 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2117 0.5811 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I05 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2135 -0.5797 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I06 mock treatment 0.286 0.26 0.56 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2785 0.3684 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I07 compound treatment 0.458 0.432 0.93 0.667 0.656 2.13 0.667 0.659168641750228 2.02695185461387 2.94 0.9524 3012420 CMLD2_000776 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I08 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0811 0.1337 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I09 compound treatment 0.208 0.182 0.39 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.9644 0.9766 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I12 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5806 0.6995 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I14 compound treatment 0.125 0.0991 0.21 -0.2 -0.211 -0.68 0.125 0.117168641750228 0.36029504538871 -0.0641 -0.0799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I15 compound treatment 0.0 -0.0259 -0.06 -0.556 -0.567 -1.84 -0.571 -0.578831358249772 -1.77991369856095 -2.1236 -0.8288 3132285 CMLD2_000784 CCc1cc2CN(CC/C(=N/O[C@H]3C=C[C@@H](CC=C)O[C@@H]3CO)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I16 compound treatment 0.16 0.134 0.29 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.9437 0.9489 3012476 CMLD2_000785 CC(CN1CCCc2nc(C)c(C)cc12)O/N=C(\C)/CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I17 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.125 -0.132831358249772 -0.408458095397804 0.1811 0.2057 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I18 compound treatment 0.185 0.159 0.34 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0706 -0.1262 3012477 CMLD2_000787 CC(=NOCC[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I19 compound treatment 0.462 0.436 0.94 0.125 0.114 0.37 0.333 0.325168641750228 0.99989765852309 1.3346 0.9387 3132409 CMLD2_000788 CO/N=C/C[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I20 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.2612 -0.3417 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I21 mock treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2071 0.373 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 I24 mock treatment -0.04 -0.0659 -0.14 0.125 0.114 0.37 -0.273 -0.280831358249772 -0.863559954743421 -0.3661 -0.385 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J02 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3012478 CMLD2_000790 CO[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J05 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1077 -0.2536 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J06 mock treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1769 0.5527 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J07 compound treatment 1.065 1.04 2.17 0.917 0.906 2.95 2.0 1.99216864175023 4.1597956208628 5.3571 0.9668 3012479 CMLD2_000793 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J08 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -0.9296 -0.8414 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J09 compound treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.72 -0.838 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J10 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3521 -0.8528 3132414 CMLD2_000796 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCCc5nc(C)c(C)cc45)/[C@@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J12 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4444 0.7062 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J14 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.0527 -0.0979 3012482 CMLD2_000800 CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J15 compound treatment 0.217 0.191 0.41 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.2058 -0.3014 3132417 CMLD2_000801 CCc1cc2CN(CC/C(=N/OC[C@@H](O)COCc3ccco3)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J16 compound treatment 0.034 0.00806 0.02 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4199 0.5631 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 3132418 CMLD2_000803 CO[C@H](/C=N/OC(C)CN1CCCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J18 compound treatment 0.348 0.322 0.69 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.7611 0.7948 3012486 CMLD2_000804 CC(CN1CCCCc2nc(C)c(C)cc12)ON=C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J19 compound treatment 0.069 0.0431 0.09 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4138 0.6213 3132419 CMLD2_000805 CO/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J20 mock treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.1963 0.1886 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J21 mock treatment -0.088 -0.114 -0.25 0.0 -0.0107 -0.03 3.667 3.65916864175023 5.02177915039146 2.7375 0.5445 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J22 mock treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2256 -0.3661 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 J24 mock treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K03 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.8063 0.9571 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K04 compound treatment 1.097 1.07 2.21 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 1.4755 0.6246 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K05 compound treatment -0.051 -0.0769 -0.17 -0.1 -0.111 -0.36 -0.444 -0.451831358249772 -1.3893871030414 -1.1057 -0.7653 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K06 compound treatment 0.057 0.0311 0.07 0.111 0.1 0.33 0.063 0.0551686417502279 0.169644266473655 0.3249 0.8695 3132423 CMLD2_000811 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K07 mock treatment -0.138 -0.164 -0.35 0.222 0.211 0.69 0.4 0.392168641750228 1.20592350025388 0.8888 0.6206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K08 mock treatment 0.091 0.0651 0.14 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.4123 0.9603 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K09 compound treatment 0.091 0.0651 0.14 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.8188 0.8929 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K10 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.4 0.392168641750228 1.20592350025388 0.9045 0.7238 3011824 CMLD2_000813 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC(C)CN4CCCc5nc(C)c(C)cc45)/[C@@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K12 compound treatment 0.217 0.191 0.41 -0.128 -0.139 -0.45 0.091 0.0831686417502279 0.255744618241744 0.1252 0.1891 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K15 mock treatment -0.111 -0.137 -0.3 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 -0.1702 -0.2891 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K16 mock treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.031 -0.0668 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K17 compound treatment 0.042 0.0161 0.03 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.0236 0.0452 3011826 CMLD2_000818 CO[C@H](/C=N/OC(C)CN1CCCc2nc(C)c(C)cc12)[C@H](C)/C=C/CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K18 compound treatment 0.435 0.409 0.88 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.6723 0.7168 3132548 CMLD2_000819 CC(CN1CCCc2nc(C)c(C)cc12)ON=C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K19 compound treatment 0.2 0.174 0.38 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5994 0.7653 3011827 CMLD2_000820 CO/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K20 compound treatment 0.12 0.0941 0.2 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.6556 0.9086 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K21 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.077 -0.0848313582497721 -0.260857492366793 -0.3578 -0.7528 3132549 CMLD2_000822 C[C@@H]1CC[C@@H]2N(C[C@H](Cc3ccccc3)OC2=O)[C@H]1c4ccc(Br)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K22 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.1795 0.1774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 K24 mock treatment -0.099 -0.125 -0.27 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.6349 0.6264 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L03 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.0 -0.0078313582497721 -0.0240815250045467 0.1046 0.39 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L04 compound treatment -0.038 -0.0639 -0.14 0.091 0.0803 0.26 -0.182 -0.189831358249772 -0.583733811497129 -0.2658 -0.4064 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L05 compound treatment 0.385 0.359 0.77 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 1.0072 0.9386 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L06 compound treatment 0.0 -0.0259 -0.06 0.4 0.389 1.27 0.333 0.325168641750228 0.99989765852309 1.2758 0.7904 3011830 CMLD2_000829 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L07 mock treatment 0.125 0.0991 0.21 -0.2 -0.211 -0.68 -0.143 -0.150831358249772 -0.463808321534433 -0.5399 -0.632 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L08 mock treatment -0.053 -0.0789 -0.17 -0.091 -0.102 -0.33 -0.067 -0.0748313582497721 -0.230107366735333 -0.422 -0.965 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L09 compound treatment 0.103 0.0771 0.17 -0.182 -0.193 -0.63 -0.154 -0.161831358249772 -0.49763345972904 -0.553 -0.6769 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L10 compound treatment -0.161 -0.187 -0.4 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.5631 -0.837 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L12 compound treatment 0.103 0.0771 0.17 0.8 0.789 2.57 0.6 0.592168641750228 1.82092601288309 2.6288 0.8343 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L15 mock treatment -0.167 -0.193 -0.42 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.0864 -0.1701 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L16 mock treatment 0.087 0.0611 0.13 0.091 0.0803 0.26 -0.111 -0.118831358249772 -0.365407919513759 0.0158 0.0338 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L17 compound treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -0.9306 -0.8898 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L18 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.5588 0.5324 3011833 CMLD2_000837 CC(=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L19 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.059 0.1839 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L20 compound treatment -0.043 -0.0689 -0.15 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2556 0.4035 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L21 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.0677 -0.0991 3132529 CMLD2_000840 CCCC[C@@H]1CN2[C@@H]([C@@H](C)CC[C@H]2C(=O)O1)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L22 compound treatment 0.667 0.641 1.38 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 0.837 0.5721 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 L24 mock treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.067 0.0591686417502279 0.181944316726239 -0.0033 -0.0137 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M02 compound treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2147 0.3708 3011836 CMLD2_000843 C[C@H]/1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C\C=C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M03 compound treatment 0.273 0.247 0.53 0.556 0.545 1.77 0.0 -0.0078313582497721 -0.0240815250045467 1.3172 0.7115 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M04 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1534 0.1966 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M05 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0765 0.1183 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M06 compound treatment -0.042 -0.0679 -0.15 -0.556 -0.567 -1.84 -0.25 -0.257831358249772 -0.792834665791061 -1.606 -0.7986 3132563 CMLD2_000847 C[C@@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M07 compound treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3698 0.7711 3011871 CMLD2_000848 C[C@@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@H]4O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M08 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.3595 -0.4195 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M09 mock treatment 0.038 0.0121 0.03 0.222 0.211 0.69 -0.091 -0.0988313582497721 -0.303907668250838 0.2362 0.3142 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M12 compound treatment 0.36 0.334 0.72 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 0.2203 0.2816 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M14 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M15 compound treatment 0.182 0.156 0.34 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.577 0.7539 3132566 CMLD2_000852 CCc1cc2CN(CC/C(=N/O[C@H](C)c3cn(nn3)[C@@H]4COC[C@H]4O)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M16 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.364 0.7441 3011873 CMLD2_000853 C/C(=N\O[C@H]1C=C[C@@H](CC=C)O[C@@H]1CO)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M17 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0176 0.0432 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M18 compound treatment 0.143 0.117 0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1118 0.4368 3011875 CMLD2_000855 CC(=NOC1C=C[C@@H](CC=C)O[C@@H]1CO)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M19 compound treatment -0.034 -0.0599 -0.13 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.7223 -0.8498 3130491 CMLD2_000856 CO/N=C/[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)\C=C\CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M20 compound treatment -0.042 -0.0679 -0.15 -0.077 -0.0877 -0.29 -0.1 -0.107831358249772 -0.331582781319152 -0.4406 -0.9554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M21 compound treatment 0.143 0.117 0.25 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.436 0.4302 3011876 CMLD2_000858 C[C@H]1CC[C@@H]2N(C[C@@H](CO)OC2=O)[C@@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 M24 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.013 -0.0365 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N02 compound treatment -0.208 -0.234 -0.5 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5335 -0.8317 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N03 compound treatment 0.227 0.201 0.43 -0.333 -0.344 -1.12 0.111 0.103168641750228 0.317244869504666 -0.2117 -0.1707 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N04 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4042 -0.8078 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N05 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0027 -0.0054 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.364 0.7441 3130496 CMLD2_000865 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N07 compound treatment -0.047 -0.0729 -0.16 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3445 0.4338 3011879 CMLD2_000866 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N08 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N09 mock treatment -0.037 -0.0629 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0961 0.2713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N10 mock treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.7915 -0.9612 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N12 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3433 -0.8496 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N14 mock treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2828 -0.653 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N15 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.117 0.1367 3130499 CMLD2_000870 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N16 compound treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0366 0.0586 3011882 CMLD2_000871 C/C(=N\OC[C@@H](O)COCc1ccco1)/CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N17 compound treatment 0.0 -0.0259 -0.06 -0.556 -0.567 -1.84 -0.5 -0.507831358249772 -1.56158780657758 -1.9975 -0.8269 3130500 CMLD2_000872 CO[C@H](/C=N/OC[C@@H](O)COCc1ccco1)[C@H](C)/C=C/CC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N18 compound treatment 0.0 -0.0259 -0.06 0.444 0.433 1.41 0.444 0.436168641750228 1.3412240530323 1.5554 0.7993 3011884 CMLD2_000873 CC(=NOC[C@@H](O)COCc1ccco1)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N19 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1328 0.1865 3130501 CMLD2_000874 CO/N=C\1/[C@H](O)[C@H](Oc2ccc(OC)cc12)c3cccc(OC)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N20 compound treatment -0.045 -0.0709 -0.15 -0.333 -0.344 -1.12 -0.037 -0.0448313582497721 -0.137856989840951 -0.813 -0.7156 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N21 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.2699 0.5933 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N22 compound treatment 0.227 0.201 0.43 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 0.1432 0.2141 3130502 CMLD2_000877 CO[C@@H]([C@H](C)[C@H](OCc1cccc(Br)c1)[C@@H](C)/C=C/CC(=O)OC)C2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 N24 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1161 0.2901 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O03 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.7408 0.7234 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O04 compound treatment -0.061 -0.0869 -0.19 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1422 -0.7399 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O06 compound treatment -0.016 -0.0419 -0.09 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0861 -0.8632 3011921 CMLD2_000883 C[C@H](O/N=C(\C)/CCN1CCCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O07 compound treatment -0.097 -0.123 -0.27 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.1207 0.1378 3130507 CMLD2_000884 C[C@H](O/N=C(\C)/CCN1CCCc2nc(C)c(C)cc12)c3cc(no3)c4c(C)cc(C)cc4C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O08 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1355 -0.378 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O09 compound treatment 0.091 0.0651 0.14 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.3547 0.4188 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O10 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O12 mock treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2003 -0.3708 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O15 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.128 -0.2073 3011927 CMLD2_000890 CCc1cc2CN(CC/C(=N/O[C@@H](C)c3cc(no3)c4c(C)cc(C)cc4C)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O16 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 3130637 CMLD2_000891 C[C@@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@@H]6COC[C@H]6O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O17 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3106 -0.7922 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O18 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6795 -0.9986 3011928 CMLD2_000893 C[C@@H](ON=C(C)C)c1cn(nn1)[C@@H]2COC[C@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O19 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 -0.235 -0.242831358249772 -0.74670947734387 -0.7914 -0.9041 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O20 compound treatment -0.167 -0.193 -0.42 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.6863 -0.9931 3011929 CMLD2_000895 CCN1C(=C([C@H](N2C(=O)[C@@](O)(CC(=C12)C(=O)C)C(=O)OC)c3ccccc3)C(=O)OC)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O21 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -0.0665 -0.1569 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O22 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.6605 -0.7978 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 O24 mock treatment 0.083 0.0571 0.12 -0.3 -0.311 -1.01 -0.1 -0.107831358249772 -0.331582781319152 -0.7036 -0.6574 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P03 compound treatment 0.0 -0.0259 -0.06 -0.2 -0.211 -0.68 0.125 0.117168641750228 0.36029504538871 -0.2197 -0.2832 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P04 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P05 compound treatment 0.217 0.191 0.41 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 0.1945 0.3125 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P06 compound treatment -0.038 -0.0639 -0.14 -0.5 -0.511 -1.66 0.333 0.325168641750228 0.99989765852309 -0.4608 -0.2372 3130644 CMLD2_000902 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P07 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.081 0.232 3011933 CMLD2_000903 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C(\C)/CCN2CCCc3nc(C)c(C)cc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P08 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 6.462 6.45416864175023 5.67269852105071 3.2763 0.5775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P09 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.0278 -0.037 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P10 compound treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 -0.273 -0.280831358249772 -0.863559954743421 -0.874 -0.7926 3130646 CMLD2_000906 COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)COCc4ccco4)/[C@@H]2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P12 mock treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.0112 -0.0254 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P15 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.5513 0.9955 3130648 CMLD2_000909 CCc1cc2CN(CC/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)/C)CCc2nc1CC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P16 compound treatment 0.16 0.134 0.29 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.7148 0.9215 3130649 CMLD2_000910 C[C@H](O/N=C(\C)/CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4521 -0.8708 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P18 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.374 0.5667 3130650 CMLD2_000912 C[C@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P19 compound treatment 0.174 0.148 0.32 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.1195 0.2054 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P20 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P21 compound treatment 0.167 0.141 0.3 -0.182 -0.193 -0.63 0.1 0.0921686417502279 0.283419731310059 -0.0224 -0.0299 3130651 CMLD2_000915 C[C@@H]1CC[C@@H]2N(C[C@H](COC=C)OC2=O)[C@H]1c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P22 mock treatment -0.08 -0.106 -0.23 -0.222 -0.233 -0.76 -0.091 -0.0988313582497721 -0.303907668250838 -0.7441 -0.8789 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2111 P24 mock treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1986 0.6948 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A02 compound treatment 2.682 2.66 3.2 0.222 0.211 0.69 -0.143 -0.150831358249772 -0.463808321534433 1.9767 0.5979 3211805 PK04_130002 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A03 compound treatment 0.136 0.11 0.24 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.7417 0.9142 3221177 PK04_130003 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccccc4F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A04 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4065 0.5902 3080218 PK04_130004 OCCC[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A05 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.7051 0.9524 3221180 PK04_130005 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 3211801 PK04_130006 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A07 compound treatment 0.28 0.254 0.55 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.714 0.9727 3221183 PK04_130007 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A08 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0601 0.1351 3080220 PK04_130008 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A09 compound treatment -0.16 -0.186 -0.4 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 0.598 0.5459 3221185 PK04_130009 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccc(O)cc2)c3coc4ccccc4c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A12 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 -0.083 -0.0908313582497721 -0.27930756774567 -0.4692 -0.932 3211814 PK04_130012 C[C@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A14 mock treatment 0.318 0.292 0.63 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.0871 -0.0885 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A15 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 3221191 PK04_130013 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A16 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1475 0.227 3080206 PK04_130014 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A17 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4737 0.9361 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A18 compound treatment -0.071 -0.0969 -0.21 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0425 0.1113 3211690 PK04_130016 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A19 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4475 -0.8528 3221197 PK04_130017 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3coc4ccccc4c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A20 compound treatment 0.435 0.409 0.88 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.9069 0.8995 3189020 PK04_130018 C[C@@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A21 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3349 0.5653 2019329 PK04_130019 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)N3CCCCCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 A24 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.3343 -0.3629 3211695 PK04_130022 CO[C@@H](CCO)[C@@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B02 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B03 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.2841 0.3434 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B04 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1792 0.297 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B05 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4716 -0.8711 3221207 PK04_130028 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.3166 0.294 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B08 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1611 0.561 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B09 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 -0.0223 -0.0266 3052645 PK04_130031 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B10 compound treatment -0.056 -0.0819 -0.18 -0.111 -0.122 -0.4 0.4 0.392168641750228 1.20592350025388 0.3659 0.2855 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B12 compound treatment -0.083 -0.109 -0.23 -0.333 -0.344 -1.12 0.091 0.0831686417502279 0.255744618241744 -0.633 -0.541 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B14 mock treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.6247 0.8044 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B15 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B16 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3221214 PK04_130036 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B17 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 -0.0497 -0.0589 3176195 PK04_130037 OCCOc1cccc(c1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B18 compound treatment 0.433 0.407 0.88 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 1.261 0.7865 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B19 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1855 0.2913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B20 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.4147 0.5285 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B21 compound treatment 0.5 0.474 1.02 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 1.3233 0.9381 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.188 0.180168641750228 0.554020836866912 0.2675 0.4795 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 B24 compound treatment -0.12 -0.146 -0.31 0.222 0.211 0.69 0.182 0.174168641750228 0.535570761488036 0.5242 0.566 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C03 compound treatment -0.059 -0.0849 -0.18 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1397 -0.7432 3221227 PK04_130047 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C04 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 3211809 PK04_130048 CSc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C05 compound treatment -0.086 -0.112 -0.24 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.5487 -0.7551 2019446 PK04_130049 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2coc3ccccc3c2=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C06 compound treatment -0.096 -0.122 -0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1857 -0.6975 3069417 PK04_130050 C[C@H](C=C)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C07 compound treatment 0.154 0.128 0.28 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3338 0.7799 3221230 PK04_130051 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccc(O)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3080227 PK04_130052 CSc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C09 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0219 -0.0541 3221232 PK04_130053 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C10 compound treatment 0.091 0.0651 0.14 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.6105 0.8855 3080226 PK04_130054 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C12 mock treatment -0.128 -0.154 -0.33 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1947 -0.3408 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C15 mock treatment 0.069 0.0431 0.09 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3745 -0.5247 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C16 mock treatment 0.036 0.0101 0.02 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4381 -0.5786 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C17 compound treatment -0.028 -0.0539 -0.12 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.4417 0.6606 3221238 PK04_130057 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)Nc4ccc(O)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C18 compound treatment 0.12 0.0941 0.2 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.3223 0.4083 3080228 PK04_130058 OCCC[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C19 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 2019457 PK04_130059 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3coc4ccccc4c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C20 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.097 -0.1981 3080205 PK04_130060 OCCC[C@@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C21 compound treatment -0.13 -0.156 -0.34 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0197 -0.042 3221241 PK04_130061 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4cccs4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C22 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.182 -0.2756 3211908 PK04_130062 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 C24 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2586 0.5086 3211812 PK04_130064 C[C@@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3176379 PK04_130067 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3cccc(OCCO)c3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D04 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3221245 PK04_130068 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(C)c3ccccc32)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D05 compound treatment -0.091 -0.117 -0.25 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.3836 0.3938 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D06 compound treatment -0.152 -0.178 -0.38 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1387 0.1818 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D07 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.1 -0.107831358249772 -0.331582781319152 -0.0561 -0.1262 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D08 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D09 compound treatment 0.043 0.0171 0.04 -0.083 -0.0937 -0.3 0.1 0.0921686417502279 0.283419731310059 0.009 0.0216 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D10 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.2492 0.2807 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D12 mock treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2817 0.7077 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D15 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.6076 -0.5792 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D16 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.022 -0.0298313582497721 -0.09173180139376 -0.053 -0.5097 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D17 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1855 0.2913 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D18 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D20 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.5848 0.871 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D21 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.4468 0.7633 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D22 compound treatment -0.28 -0.306 -0.66 0.1 0.0893 0.29 0.455 0.447168641750228 1.37504919122691 0.5807 0.3741 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 D24 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.273 -0.280831358249772 -0.863559954743421 -0.3163 -0.3358 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E02 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E03 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2828 -0.653 2019322 PK04_130085 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)Nc3ccccc3N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3080210 PK04_130086 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E05 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2309 0.4474 3221259 PK04_130087 OCCCCCCNC(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E06 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2163 0.4967 3211802 PK04_130088 OCCC[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E07 compound treatment -0.07 -0.0959 -0.21 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1646 -0.3006 3221261 PK04_130089 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)NCc4ccc(Cl)cc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E08 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.5538 0.9931 3080219 PK04_130090 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E09 mock treatment 0.12 0.0941 0.2 -0.222 -0.233 -0.76 -0.042 -0.0498313582497721 -0.153232052656681 -0.4081 -0.5114 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E12 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3069920 PK04_130092 O[C@@H](CC=C)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E14 compound treatment -0.091 -0.117 -0.25 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1931 -0.3327 3211678 PK04_130094 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E15 compound treatment -0.13 -0.156 -0.34 -0.3 -0.311 -1.01 -0.375 -0.382831358249772 -1.17721123618432 -1.4569 -0.9179 3221269 PK04_130095 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCOCCOCCOCCOCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E16 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4723 0.9381 3211906 PK04_130096 CSc1ccc(NC(=O)O[C@@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E17 mock treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5799 -0.9813 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E18 mock treatment 0.054 0.0281 0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.198 0.6097 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E19 compound treatment -0.148 -0.174 -0.37 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.0909 -0.1037 2019458 PK04_130097 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)Nc2ccccc2O)c3coc4ccccc4c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E20 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3211804 PK04_130098 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E21 compound treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.6376 0.5376 3221271 PK04_130099 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)NCc2ccccc2F)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 E24 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1282 -0.3917 3211909 PK04_130102 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F02 mock treatment -0.061 -0.0869 -0.19 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1534 -0.2838 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F03 compound treatment 0.067 0.0411 0.09 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6422 0.6105 3176785 PK04_130103 NCCCC[C@@H]1NC(=O)[C@@H]2C[C@@H]([C@@H](N2C1=O)c3ccc(O)cc3)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F04 compound treatment -0.048 -0.0739 -0.16 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0824 0.2264 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F05 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.403 0.5164 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F06 compound treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.1921 -0.1865 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F07 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F08 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 -0.1 -0.107831358249772 -0.331582781319152 -0.4986 -0.5826 3221275 PK04_130108 C[C@@H]1[C@H]([C@H](CCO)O[C@@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F09 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0091 -0.0182 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F10 mock treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.5977 0.5976 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F14 compound treatment 0.13 0.104 0.22 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.5521 0.9787 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F15 compound treatment 0.12 0.0941 0.2 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.3553 0.4023 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F16 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1609 -0.2738 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F17 mock treatment -0.138 -0.164 -0.35 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.4599 -0.8497 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F18 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2926 0.7502 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F19 compound treatment -0.074 -0.0999 -0.22 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1959 -0.3352 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3221282 PK04_130116 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(c3ccccc32)c4ccccc4)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F21 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.2494 -0.4481 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F22 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 F24 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G03 mock treatment -0.043 -0.0689 -0.15 0.059 0.0483 0.16 -0.222 -0.229831358249772 -0.706734314022971 -0.4031 -0.5455 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G04 mock treatment 1.0 0.974 2.1 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 1.5539 0.71 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G05 compound treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 0.0232 0.0491 3221285 PK04_130123 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCCCCCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G06 compound treatment -0.179 -0.205 -0.44 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.092 -0.1687 3211815 PK04_130124 COc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G07 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3221287 PK04_130125 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)NCc3ccccc3F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3211803 PK04_130126 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G09 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4362 0.7499 3221289 PK04_130127 Cn1c(cc(=O)n1c2ccccc2)[C@@H]3C[C@H](OCCCCO)OC(=C3)C(=O)N4CCCCCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G10 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.182 0.174168641750228 0.535570761488036 0.627 0.9415 3211807 PK04_130128 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G12 compound treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4331 -0.5718 3211818 PK04_130130 COc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G15 compound treatment -0.034 -0.0599 -0.13 0.083 0.0723 0.24 0.111 0.103168641750228 0.317244869504666 0.2443 0.588 2019470 PK04_130133 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)O)c2coc3ccccc3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G16 compound treatment 0.458 0.432 0.93 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 1.3372 0.7917 3080225 PK04_130134 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G17 compound treatment -0.074 -0.0999 -0.22 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 0.9377 0.5999 3221294 PK04_130135 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c4coc5ccccc5c4=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G18 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 3211806 PK04_130136 CO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G19 mock treatment 0.036 0.0101 0.02 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4073 -0.7884 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G20 mock treatment 0.214 0.188 0.41 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.1693 0.2673 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G21 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.9013 0.8894 2019463 PK04_130137 OCCCCO[C@H]1C[C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)c3coc4ccccc4c3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G22 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3080280 PK04_130138 COc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 G24 compound treatment -0.148 -0.174 -0.37 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.2196 -0.3676 3211912 PK04_130140 C[C@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H03 mock treatment 0.455 0.429 0.92 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 0.3022 0.255 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H04 mock treatment -0.073 -0.0989 -0.21 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5874 -0.9672 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H05 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H06 compound treatment -0.038 -0.0639 -0.14 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5302 -0.6892 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H07 compound treatment -0.16 -0.186 -0.4 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.2879 -0.2666 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H08 compound treatment -0.083 -0.109 -0.23 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.1957 0.4174 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H09 compound treatment 0.125 0.0991 0.21 0.2 0.189 0.62 0.091 0.0831686417502279 0.255744618241744 0.6263 0.8949 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H10 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 -0.273 -0.280831358249772 -0.863559954743421 -0.5974 -0.6121 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H12 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 -0.0184 -0.0565 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H15 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1128 -0.2476 3176626 PK04_130153 Oc1ccc(cc1)[C@@H]2[C@@H](C[C@H]3N2C(=O)[C@@H]4CCCN4C3=O)C(=O)NCc5ccc(F)cc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H16 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 3221308 PK04_130154 C[C@H]1[C@@H]([C@@H](CCO)O[C@]12C(=O)N(CC=C)c3ccccc32)[Si](C)(C)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H17 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H19 mock treatment 0.2 0.174 0.38 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3798 0.771 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H20 mock treatment 0.125 0.0991 0.21 0.083 0.0723 0.24 0.2 0.192168641750228 0.590920987624665 0.6002 0.8947 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H21 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4969 0.5271 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H22 compound treatment 0.167 0.141 0.3 0.2 0.189 0.62 0.364 0.356168641750228 1.09522304798062 1.1633 0.8999 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 H24 compound treatment 0.167 0.141 0.3 0.1 0.0893 0.29 0.364 0.356168641750228 1.09522304798062 0.9756 0.8316 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I02 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.037 -0.0448313582497721 -0.137856989840951 -0.2402 -0.852 3080209 PK04_130162 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 3221314 PK04_130163 Nc1ccccc1NC(=O)C2=C[C@@H](C[C@H](OCCCCO)O2)c3cccs3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I04 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.24 -0.2684 3069956 PK04_130164 CO[C@@H](C=C)[C@@H](O)c1ccc(OC)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I05 mock treatment -0.038 -0.0639 -0.14 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.5776 0.6651 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I06 mock treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I07 compound treatment 0.185 0.159 0.34 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 0.0045 0.0052 3221316 PK04_130165 COC(CN(C)C(=O)C1=C[C@@H](C[C@H](OCCCCO)O1)c2cccs2)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I08 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0219 -0.0541 3211693 PK04_130166 CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I09 compound treatment -0.154 -0.18 -0.39 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.0972 0.1373 2019335 PK04_130167 COC(=O)c1ccc(cc1)[C@@H]2C[C@H](OCCCCO)OC(=C2)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I12 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 0.1064 0.2154 3211911 PK04_130170 COc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I14 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.8503 0.8386 3080208 PK04_130172 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I15 compound treatment 0.37 0.344 0.74 0.111 0.1 0.33 0.375 0.367168641750228 1.12904818617522 1.2684 0.9127 3221320 PK04_130173 COc1cc2c[n+](Cc3ccc(o3)[N+](=O)[O-])ccc2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I16 compound treatment -0.217 -0.243 -0.52 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 -0.0972 -0.105 3080223 PK04_130174 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(OC)cc1)c2ccc(OCCO)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I17 compound treatment 0.156 0.13 0.28 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1279 0.4512 3221321 PK04_130175 COc1cc2c[n+](Cc3cccc(OC(F)(F)F)c3)ccc2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I18 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1077 -0.2536 3080282 PK04_130176 CSc1ccc(NC(=O)O[C@H]([C@H](C)C=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I19 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4661 0.6809 3221322 PK04_130177 COP(=O)(OC)/N=C\1/CC(=CC(N1Cc2cccc(OC(F)(F)F)c2)c3cccs3)CCCO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I20 compound treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3897 0.7704 3211594 PK04_130178 CO[C@H](C=C)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I21 mock treatment 0.04 0.0141 0.03 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.2753 0.3253 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 I24 compound treatment -0.192 -0.218 -0.47 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.7745 -0.799 3211811 PK04_130180 CSc1ccc(NC(=O)O[C@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J02 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0474 0.1087 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J03 compound treatment 0.545 0.519 1.12 0.818 0.807 2.62 0.75 0.742168641750228 2.282177897355 3.479 0.9522 3176789 PK04_130183 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J04 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.0535 -0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J05 mock treatment -0.017 -0.0429 -0.09 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.5784 0.5103 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J06 mock treatment 0.045 0.0191 0.04 -0.333 -0.344 -1.12 0.625 0.617168641750228 1.89780132696174 0.4743 0.2153 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J07 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.428 0.5528 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J08 compound treatment 0.167 0.141 0.3 0.375 0.364 1.18 -0.1 -0.107831358249772 -0.331582781319152 0.668 0.5272 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J09 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J10 compound treatment -0.136 -0.162 -0.35 -0.25 -0.261 -0.85 0.4 0.392168641750228 1.20592350025388 0.0054 0.0036 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J12 compound treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4331 -0.5718 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J14 compound treatment 0.111 0.0851 0.18 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.1228 -0.1432 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J15 compound treatment 0.318 0.292 0.63 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.7598 0.9553 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J16 compound treatment -0.059 -0.0849 -0.18 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.0551 0.0672 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J18 compound treatment 0.105 0.0791 0.17 -0.375 -0.386 -1.25 0.111 0.103168641750228 0.317244869504666 -0.4423 -0.3391 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J19 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.444 0.436168641750228 1.3412240530323 0.8913 0.6542 3176671 PK04_130197 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J20 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J21 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1145 -0.3403 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J22 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 J24 compound treatment -0.086 -0.112 -0.24 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2389 0.4541 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K03 compound treatment -0.179 -0.205 -0.44 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0671 -0.1175 3221347 PK04_130203 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#Cc4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K04 compound treatment -0.097 -0.123 -0.27 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1982 -0.3465 3211691 PK04_130204 CSc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K05 compound treatment 0.115 0.0891 0.19 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4617 0.9802 3221348 PK04_130205 COc1cc2CCN(C)C(C#Cc3ccccc3)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K06 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0189 -0.3817 3211813 PK04_130206 CSc1ccc(NC(=O)O[C@@H]([C@@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K07 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.178 -0.5791 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K08 mock treatment 0.13 0.104 0.22 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.1892 0.2036 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K09 compound treatment 0.226 0.2 0.43 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.7477 0.7498 3221349 PK04_130207 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C#Cc4ccccc4)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K10 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.0595 -0.1259 3211817 PK04_130208 CSc1ccc(NC(=O)O[C@H](CC=C)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K12 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.3488 -0.6574 3080279 PK04_130210 C[C@@H](CCO)[C@@H](O)c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K15 mock treatment -0.04 -0.0659 -0.14 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 -0.0818 -0.1547 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K16 mock treatment -0.147 -0.173 -0.37 -0.333 -0.344 -1.12 0.0 -0.0078313582497721 -0.0240815250045467 -0.8742 -0.7421 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K17 compound treatment 0.283 0.257 0.55 1.556 1.55 3.97 1.7 1.69216864175023 3.90605013484755 4.8692 0.8696 3221353 PK04_130213 COCC#CC1N(Cc2ccc(o2)[N+](=O)[O-])CCc3cc(OC)c(O)cc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K18 compound treatment -0.212 -0.238 -0.51 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.0558 0.0832 3080221 PK04_130214 CO[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K19 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5356 0.4352 3221354 PK04_130215 COc1ccc(CN2CCc3cc(OC)c(O)cc3C2C#C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K20 compound treatment 0.095 0.0691 0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4687 0.6664 3211696 PK04_130216 CO[C@@H](CCO)[C@@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K21 compound treatment -0.034 -0.0599 -0.13 0.222 0.211 0.69 0.364 0.356168641750228 1.09522304798062 0.9544 0.7345 3221356 PK04_130217 COc1cc2CCN(C)C(C#C)c2cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K22 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3211816 PK04_130218 COc1ccc(NC(=O)O[C@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 K24 mock treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0157 -0.0281 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L03 compound treatment 1.233 1.21 2.34 7.111 7.1 6.1 1.125 1.11716864175023 3.24129621081256 6.7423 0.9249 3176383 PK04_130221 NCCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@H](CCCCN)NC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L05 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0501 0.0616 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L06 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.3608 -0.5031 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L07 mock treatment -0.13 -0.156 -0.34 -0.222 -0.233 -0.76 -0.222 -0.229831358249772 -0.706734314022971 -1.0389 -0.9545 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L08 mock treatment -0.045 -0.0709 -0.15 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.243 0.5604 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L09 compound treatment -0.208 -0.234 -0.5 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.4466 0.4307 3176673 PK04_130225 CN(C)CCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c3ccc(O)cc3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L10 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.182 -0.189831358249772 -0.583733811497129 -0.577 -0.8387 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L12 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 1.043 0.9407 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L15 mock treatment 0.12 0.0941 0.2 0.3 0.289 0.94 0.125 0.117168641750228 0.36029504538871 0.8682 0.8449 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L16 mock treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3381 -0.4058 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L17 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2417 0.6961 3176205 PK04_130231 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)CNC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L19 compound treatment -0.046 -0.0719 -0.16 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.6873 0.7128 3176125 PK04_130233 CN(C)CCCCCCNC(=O)[C@H]1C[C@@H]2N([C@H]1c3cccc(OCCO)c3)C(=O)[C@@H]4CCCN4C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L20 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.556 0.548168641750228 1.68562546010466 0.9769 0.5792 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L21 compound treatment -0.111 -0.137 -0.3 -0.167 -0.178 -0.58 -0.1 -0.107831358249772 -0.331582781319152 -0.6954 -0.9545 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L22 compound treatment -0.154 -0.18 -0.39 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.2529 0.3502 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 L24 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0798 -0.1518 3211810 PK04_130238 C[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M03 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4268 0.949 3221375 PK04_130239 CC(C)C(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M04 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0193 0.0339 3080224 PK04_130240 COc1ccc(NC(=O)O[C@@H]([C@H](C)CCO)c2ccc(OCCO)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M05 compound treatment 0.458 0.432 0.93 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 1.156 0.935 3221376 PK04_130241 COCC(=C=CC[C@@H](O)c1ccc(OCCO)cc1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3211820 PK04_130242 COc1ccc(NC(=O)O[C@@H](CCCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M07 compound treatment 0.037 0.0111 0.02 0.167 0.156 0.51 -0.111 -0.118831358249772 -0.365407919513759 0.0962 0.1536 3221377 PK04_130243 CCCCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M08 compound treatment 0.25 0.224 0.48 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0366 0.0586 3211694 PK04_130244 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(O)c(F)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M09 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M12 compound treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4331 -0.5718 3080189 PK04_130246 CO[C@H](CCO)[C@H](OC(=O)Nc1ccc(SC)cc1)c2ccc(OC)c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M14 mock treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.5966 -0.6859 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M15 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3417 -0.7836 3221379 PK04_130247 COCC(=C=CC[C@@H](O)c1cccc(OCCO)c1)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M16 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.0123 0.0125 3211679 PK04_130248 CO[C@@H](CCO)[C@@H](O)c1ccc(OC)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2926 0.7502 3221380 PK04_130249 CCCCC(=C=CC[C@@H](O)c1ccccc1OCCO)C[C@@H](O)c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M18 compound treatment -0.042 -0.0679 -0.15 -0.042 -0.0527 -0.17 0.222 0.214168641750228 0.658571264013878 0.1968 0.2827 3211808 PK04_130250 C[C@H](CCO)[C@H](O)c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M19 mock treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.6101 -0.5816 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M20 compound treatment -0.174 -0.2 -0.43 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.364 0.3899 3080271 PK04_130251 CSc1ccc(NC(=O)O[C@H](CCCO)c2ccc(O)c3ccccc23)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M21 mock treatment 0.4 0.374 0.81 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.101 -0.0812 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 M24 compound treatment 0.333 0.307 0.66 0.111 0.1 0.33 0.5 0.492168641750228 1.51342475656848 1.4443 0.8578 3211692 PK04_130253 COc1ccc(NC(=O)O[C@@H](CC=C)c2ccc(O)c(F)c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N02 compound treatment 0.087 0.0611 0.13 0.667 0.656 2.13 -0.125 -0.132831358249772 -0.408458095397804 1.0721 0.4926 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N04 compound treatment 0.261 0.235 0.51 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.2106 -0.2132 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N05 compound treatment 0.05 0.0241 0.05 0.375 0.364 1.18 0.75 0.742168641750228 2.282177897355 2.0314 0.7899 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N07 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2039 0.4924 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N08 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.4419 -0.7695 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N09 mock treatment 0.042 0.0161 0.03 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.2778 0.3281 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N10 mock treatment -0.125 -0.151 -0.33 0.143 0.132 0.43 -0.2 -0.207831358249772 -0.639084037633758 -0.3085 -0.3689 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N12 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3105 0.7642 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N14 mock treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.3311 0.3794 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N15 compound treatment 0.318 0.292 0.63 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.9546 0.7807 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N16 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0275 -0.0525 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N17 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1022 0.2611 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N18 compound treatment 0.015 -0.0109 -0.02 0.125 0.114 0.37 0.25 0.242168641750228 0.744671615781968 0.6309 0.7577 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N19 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 -0.1 -0.107831358249772 -0.331582781319152 0.3193 0.3197 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N20 compound treatment 0.545 0.519 1.12 0.5 0.489 1.59 0.222 0.214168641750228 0.658571264013878 1.9448 0.9471 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N21 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.0805 0.1129 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N22 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0601 0.1351 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 N24 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.3192 0.7651 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O03 mock treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1388 -0.3035 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O04 mock treatment -0.154 -0.18 -0.39 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6438 -0.9971 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O05 mock treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3572 -0.8301 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O06 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O08 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.2 0.192168641750228 0.590920987624665 -0.1279 -0.133 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O09 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O10 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O12 mock treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.4817 0.9926 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O15 mock treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1544 -0.4073 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O16 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2267 0.6715 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O17 mock treatment 0.08 0.0541 0.12 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.253 0.3215 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O18 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0296 0.2512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O19 mock treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.1948 -0.2694 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O20 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O21 mock treatment 0.087 0.0611 0.13 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.0888 0.1911 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O22 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.083 0.0751686417502279 0.231144517736576 -0.3356 -0.4232 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 O24 mock treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.3723 -0.3704 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P03 compound treatment 0.154 0.128 0.28 0.067 0.0563 0.18 0.333 0.325168641750228 0.99989765852309 0.8424 0.7997 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P04 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 -0.0437 -0.0442 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P07 compound treatment 0.036 0.0101 0.02 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3645 0.8424 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P08 compound treatment -0.207 -0.233 -0.5 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.0312 0.0402 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P09 compound treatment 0.0 -0.0259 -0.06 1.0 0.989 3.22 1.0 0.992168641750228 3.05093103814151 3.5861 0.8089 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P10 compound treatment 0.074 0.0481 0.1 -0.1 -0.111 -0.36 0.273 0.265168641750228 0.815396904734327 0.3229 0.3598 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P12 mock treatment 0.115 0.0891 0.19 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1314 -0.2985 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P15 compound treatment 0.167 0.141 0.3 1.6 1.59 4.02 0.222 0.214168641750228 0.658571264013878 2.8771 0.7042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P16 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3244 -0.7704 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P17 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P18 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2628 -0.409 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P19 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 0.6 0.592168641750228 1.82092601288309 1.0948 0.6 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P20 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.0754 -0.2245 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P21 compound treatment 0.208 0.182 0.39 0.556 0.545 1.77 0.3 0.292168641750228 0.898422243939271 1.7689 0.8731 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P22 compound treatment 0.074 0.0481 0.1 0.222 0.211 0.69 -0.083 -0.0908313582497721 -0.27930756774567 0.2952 0.3942 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2130 P24 compound treatment -0.133 -0.159 -0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2318 -0.6713 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A02 compound treatment 0.045 0.0191 0.04 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4269 -0.5633 3213059 Ald1-H_000002 NNC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A03 compound treatment 0.032 0.00606 0.01 0.1 0.0893 0.29 0.25 0.242168641750228 0.744671615781968 0.6051 0.757 3213060 Ald1-H_000003 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A04 compound treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0193 0.0339 3213062 Ald1-H_000004 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A05 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 3213064 Ald1-H_000005 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A06 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0384 -0.0813 3213066 Ald1-H_000006 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A07 compound treatment -0.219 -0.245 -0.53 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5607 -0.8388 3213068 Ald1-H_000007 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A08 compound treatment 0.038 0.0121 0.03 -0.1 -0.111 -0.36 -0.333 -0.340831358249772 -1.04806070853218 -0.7978 -0.7198 3213070 Ald1-H_000008 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A09 compound treatment 0.156 0.13 0.28 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.2579 -0.4391 3213072 Ald1-H_000009 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A12 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.057 -0.1206 3213078 Ald1-H_000012 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A14 mock treatment 0.048 0.0221 0.05 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0071 0.0132 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A15 compound treatment 0.227 0.201 0.43 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.2004 -0.2297 3213080 Ald1-H_000013 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A16 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 3213082 Ald1-H_000014 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0313 0.0797 3213084 Ald1-H_000015 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A18 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.501 0.9876 3213086 Ald1-H_000016 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A19 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3878 -0.8493 3213088 Ald1-H_000017 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A20 compound treatment 0.125 0.0991 0.21 5.438 5.43 5.8 0.1 0.0921686417502279 0.283419731310059 3.6369 0.6256 3213090 Ald1-H_000018 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc(Br)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A21 compound treatment 0.028 0.00206 0.0 -0.111 -0.122 -0.4 0.045 0.0371686417502279 0.114294040337026 -0.1598 -0.3882 3213092 Ald1-H_000019 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 A24 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 3213098 Ald1-H_000022 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B02 compound treatment -0.231 -0.257 -0.55 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3538 -0.6368 3213102 Ald1-H_000024 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B03 compound treatment -0.043 -0.0689 -0.15 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0679 0.2077 3213104 Ald1-H_000025 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B04 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4405 -0.7727 3213106 Ald1-H_000026 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B05 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.1693 0.2003 3213108 Ald1-H_000027 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3213110 Ald1-H_000028 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B07 compound treatment 0.125 0.0991 0.21 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.1498 -0.1793 3213112 Ald1-H_000029 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B08 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1124 0.2791 3213114 Ald1-H_000030 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B09 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3213116 Ald1-H_000031 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B10 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6001 0.7126 3213118 Ald1-H_000032 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B12 compound treatment -0.107 -0.133 -0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1994 -0.6883 3213122 Ald1-H_000034 ONC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B14 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B15 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 -0.125 -0.132831358249772 -0.408458095397804 -0.8131 -0.9101 3213124 Ald1-H_000035 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(I)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B16 compound treatment 0.292 0.266 0.57 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5056 0.7657 3213126 Ald1-H_000036 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B17 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1661 0.2244 3213128 Ald1-H_000037 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B18 compound treatment -0.087 -0.113 -0.24 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0601 0.1351 3213130 Ald1-H_000038 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B19 compound treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.2714 -0.4085 3213132 Ald1-H_000039 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B20 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4557 0.7609 3213134 Ald1-H_000040 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B21 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 3213136 Ald1-H_000041 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B22 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1395 0.2081 3213138 Ald1-H_000042 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 B24 compound treatment 0.13 0.104 0.22 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.058 0.0987 3213142 Ald1-H_000044 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C03 compound treatment 0.16 0.134 0.29 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 0.1423 0.2541 3213148 Ald1-H_000047 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C04 compound treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 -0.333 -0.340831358249772 -1.04806070853218 -0.8974 -0.8029 3213150 Ald1-H_000048 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C05 compound treatment 3.786 3.76 3.53 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 1.8178 0.5119 3213152 Ald1-H_000049 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C06 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 -0.444 -0.451831358249772 -1.3893871030414 -0.9005 -0.6449 3213154 Ald1-H_000050 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C07 compound treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.1696 -0.2516 3213156 Ald1-H_000051 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C08 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.364 0.356168641750228 1.09522304798062 0.5335 0.4498 3213158 Ald1-H_000052 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C09 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 0.0488 0.0935 3213160 Ald1-H_000053 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C10 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 -0.091 -0.0988313582497721 -0.303907668250838 0.3973 0.3636 3213162 Ald1-H_000054 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C12 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.3104 -0.5751 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C15 mock treatment 0.28 0.254 0.55 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2823 0.5139 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C16 mock treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1637 -0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C17 compound treatment -0.077 -0.103 -0.22 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2696 0.5024 3213168 Ald1-H_000057 ONC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C18 compound treatment 0.192 0.166 0.36 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5278 0.763 3213170 Ald1-H_000058 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C19 compound treatment 0.0 -0.0259 -0.06 -0.375 -0.386 -1.25 0.0 -0.0078313582497721 -0.0240815250045467 -0.7701 -0.6135 3213172 Ald1-H_000059 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.6 0.592168641750228 1.82092601288309 0.9467 0.5181 3213174 Ald1-H_000060 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C21 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 -0.0286 -0.0407 3213176 Ald1-H_000061 ONC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C22 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2186 -0.5486 3213178 Ald1-H_000062 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccncc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 C24 compound treatment 0.042 0.0161 0.03 0.25 0.239 0.78 0.273 0.265168641750228 0.815396904734327 0.94 0.8336 3213182 Ald1-H_000064 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D03 compound treatment 0.115 0.0891 0.19 0.273 0.262 0.85 0.1 0.0921686417502279 0.283419731310059 0.7669 0.8345 3213188 Ald1-H_000067 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D04 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0113 0.014 3213190 Ald1-H_000068 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D05 compound treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.2774 0.3112 3213192 Ald1-H_000069 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.5101 -0.6411 3213194 Ald1-H_000070 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D07 compound treatment 0.13 0.104 0.22 0.333 0.322 1.05 -0.4 -0.407831358249772 -1.25408655026297 0.0105 0.0064 3213196 Ald1-H_000071 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D08 compound treatment 0.154 0.128 0.28 -0.2 -0.211 -0.68 0.091 0.0831686417502279 0.255744618241744 -0.0884 -0.1131 3213198 Ald1-H_000072 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D09 compound treatment -0.083 -0.109 -0.23 0.6 0.589 1.92 0.091 0.0831686417502279 0.255744618241744 1.1182 0.5743 3213200 Ald1-H_000073 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D10 compound treatment -0.071 -0.0969 -0.21 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.007 0.0209 3213202 Ald1-H_000074 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D12 mock treatment 0.033 0.00706 0.02 -0.1 -0.111 -0.36 0.182 0.174168641750228 0.535570761488036 0.1103 0.1708 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D15 mock treatment 0.0 -0.0259 -0.06 0.4 0.389 1.27 0.111 0.103168641750228 0.317244869504666 0.8816 0.675 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D16 mock treatment 0.208 0.182 0.39 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.3804 0.7781 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D17 compound treatment 0.25 0.224 0.48 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2562 0.3725 3213208 Ald1-H_000077 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3213210 Ald1-H_000078 ONC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D19 compound treatment 0.2 0.174 0.38 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0119 0.0238 3213212 Ald1-H_000079 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D20 compound treatment -0.079 -0.105 -0.23 0.273 0.262 0.85 -0.4 -0.407831358249772 -1.25408655026297 -0.3623 -0.2363 3213214 Ald1-H_000080 ONC(=O)CCCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D21 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5275 -0.8053 3213216 Ald1-H_000081 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D22 compound treatment -0.107 -0.133 -0.29 0.1 0.0893 0.29 -0.083 -0.0908313582497721 -0.27930756774567 -0.1591 -0.3217 3213218 Ald1-H_000082 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 D24 compound treatment 0.071 0.0451 0.1 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.0689 0.1511 3213222 Ald1-H_000084 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E02 mock treatment 0.182 0.156 0.34 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.2292 0.925 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E03 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 3213224 Ald1-H_000085 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E04 compound treatment 0.261 0.235 0.51 0.903 0.892 2.9 -0.222 -0.229831358249772 -0.706734314022971 1.5594 0.5149 3213226 Ald1-H_000086 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Br)s2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E05 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.104 -0.111831358249772 -0.343882831571737 -0.4386 -0.8757 3213228 Ald1-H_000087 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E06 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.582 0.9972 3213230 Ald1-H_000088 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E07 compound treatment -0.233 -0.259 -0.56 -0.111 -0.122 -0.4 -0.333 -0.340831358249772 -1.04806070853218 -1.1558 -0.9234 3213232 Ald1-H_000089 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E08 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1981 0.6011 3213234 Ald1-H_000090 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E09 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.194 -0.5794 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213238 Ald1-H_000092 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E14 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.27 -0.4086 3213242 Ald1-H_000094 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E15 compound treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.7003 -0.8684 3213244 Ald1-H_000095 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E16 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2969 0.4222 3213246 Ald1-H_000096 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E17 mock treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4538 0.6498 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E18 mock treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5849 -0.9837 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E19 compound treatment 0.154 0.128 0.28 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.1142 0.1977 3213248 Ald1-H_000097 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E20 compound treatment 0.25 0.224 0.48 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.6308 0.9733 3213250 Ald1-H_000098 OC(=O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E21 compound treatment -0.111 -0.137 -0.3 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.359 0.4873 3213252 Ald1-H_000099 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 E24 compound treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.0323 0.057 3213258 Ald1-H_000102 OC(=O)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F02 mock treatment -0.292 -0.318 -0.69 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.4161 -0.4785 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F03 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1944 0.5911 3213260 Ald1-H_000103 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F04 compound treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1887 0.2465 3213262 Ald1-H_000104 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F05 compound treatment 0.304 0.278 0.6 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 0.2746 0.3394 3213264 Ald1-H_000105 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F06 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.2285 0.3702 3213266 Ald1-H_000106 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F07 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2659 0.4929 3213268 Ald1-H_000107 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F08 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 3213270 Ald1-H_000108 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F09 mock treatment 0.13 0.104 0.22 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 -0.1961 -0.2129 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F10 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3521 -0.8528 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F12 compound treatment 0.036 0.0101 0.02 0.0 -0.0107 -0.03 0.7 0.692168641750228 2.12842726919769 1.2213 0.5737 3213274 Ald1-H_000110 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F14 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.103 0.4276 3213278 Ald1-H_000112 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F15 compound treatment 0.16 0.134 0.29 0.5 0.489 1.59 0.111 0.103168641750228 0.317244869504666 1.2685 0.7699 3213280 Ald1-H_000113 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213282 Ald1-H_000114 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F17 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F18 mock treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0308 0.0587 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F19 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4312 0.6428 3213284 Ald1-H_000115 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F20 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3213286 Ald1-H_000116 ONC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F21 compound treatment -0.04 -0.0659 -0.14 -0.125 -0.136 -0.44 -0.083 -0.0908313582497721 -0.27930756774567 -0.498 -0.9204 3213288 Ald1-H_000117 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F22 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2744 0.4059 3213290 Ald1-H_000118 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 F24 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.3171 0.2927 3213294 Ald1-H_000120 ONC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G03 mock treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2248 0.7107 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G04 mock treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.2474 0.345 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G05 compound treatment 0.043 0.0171 0.04 0.333 0.322 1.05 0.111 0.103168641750228 0.317244869504666 0.8094 0.7389 3213300 Ald1-H_000123 ONC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G06 compound treatment 0.056 0.0301 0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0035 0.0449 3213302 Ald1-H_000124 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cccnc2Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G07 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.003 0.008 3213304 Ald1-H_000125 ONC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G08 compound treatment -0.174 -0.2 -0.43 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0745 -0.1376 3213306 Ald1-H_000126 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G09 compound treatment 0.24 0.214 0.46 0.2 0.189 0.62 0.273 0.265168641750228 0.815396904734327 1.0926 0.9746 3213308 Ald1-H_000127 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3213310 Ald1-H_000128 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G12 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.0393 0.1311 3213313 Ald1-H_000130 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G15 compound treatment 0.08 0.0541 0.12 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.3763 -0.6759 3213318 Ald1-H_000133 ONC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G16 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.8561 0.9393 3213320 Ald1-H_000134 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G17 compound treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3704 -0.8155 3213322 Ald1-H_000135 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G18 compound treatment -0.023 -0.0489 -0.11 0.333 0.322 1.05 -0.2 -0.207831358249772 -0.639084037633758 0.1751 0.1421 3213324 Ald1-H_000136 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G19 mock treatment -0.094 -0.12 -0.26 0.111 0.1 0.33 0.071 0.0631686417502279 0.194244366978823 0.1512 0.3291 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G20 mock treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.6313 0.8381 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G21 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 7.0 6.99216864175023 5.7521540930691 3.7377 0.6452 3213326 Ald1-H_000137 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G22 compound treatment 0.174 0.148 0.32 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.7081 0.9755 3213328 Ald1-H_000138 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 G24 compound treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 -0.1538 -0.1327 3213332 Ald1-H_000140 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H03 mock treatment -0.08 -0.106 -0.23 0.091 0.0803 0.26 0.111 0.103168641750228 0.317244869504666 0.2021 0.4298 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H04 mock treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0318 -0.0763 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H05 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 3213338 Ald1-H_000143 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H06 compound treatment 0.038 0.0121 0.03 -0.055 -0.0657 -0.21 0.222 0.214168641750228 0.658571264013878 0.272 0.3926 3213340 Ald1-H_000144 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H07 compound treatment 0.115 0.0891 0.19 -0.091 -0.102 -0.33 -0.167 -0.174831358249772 -0.537608623049938 -0.3904 -0.5918 3213342 Ald1-H_000145 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H08 compound treatment -0.121 -0.147 -0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2168 -0.6785 3213344 Ald1-H_000146 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H09 compound treatment 0.077 0.0511 0.11 0.167 0.156 0.51 -0.071 -0.0788313582497721 -0.242407416987917 0.217 0.3783 3213346 Ald1-H_000147 Oc1cc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H10 compound treatment 0.0 -0.0259 -0.06 -0.091 -0.102 -0.33 -0.077 -0.0848313582497721 -0.260857492366793 -0.3737 -0.8798 3213348 Ald1-H_000148 ONC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H12 compound treatment -0.192 -0.218 -0.47 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.1175 -0.2125 3213352 Ald1-H_000150 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)NO)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H15 compound treatment 0.12 0.0941 0.2 -0.167 -0.178 -0.58 0.0 -0.0078313582497721 -0.0240815250045467 -0.2303 -0.3759 3213358 Ald1-H_000153 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H16 compound treatment -0.115 -0.141 -0.3 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.3802 -0.8455 3213360 Ald1-H_000154 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H17 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1675 -0.437 3213362 Ald1-H_000155 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H18 compound treatment -0.065 -0.0909 -0.2 -0.091 -0.102 -0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.7121 -0.8851 3213364 Ald1-H_000156 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)NO)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H19 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.2136 -0.7443 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H20 mock treatment 0.032 0.00606 0.01 -0.818 -0.829 -2.69 2.1 2.09216864175023 4.23448939298243 0.8969 0.1787 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H21 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 0.083 0.0751686417502279 0.231144517736576 0.2519 0.7133 3213366 Ald1-H_000157 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H22 compound treatment 0.067 0.0411 0.09 -0.182 -0.193 -0.63 -0.091 -0.0988313582497721 -0.303907668250838 -0.486 -0.6925 3213368 Ald1-H_000158 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 H24 compound treatment 2.63 2.6 3.18 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 1.655 0.5183 3213372 Ald1-H_000160 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I02 compound treatment 0.13 0.104 0.22 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5123 0.7084 3213376 Ald1-H_000162 COc1cc(Cl)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I03 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 3213378 Ald1-H_000163 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I04 compound treatment 0.043 0.0171 0.04 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.8343 0.7524 3213380 Ald1-H_000164 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I05 mock treatment -0.12 -0.146 -0.31 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.8293 -0.9245 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I06 mock treatment -0.156 -0.182 -0.39 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.6921 -0.9969 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.6687 -0.8237 3213382 Ald1-H_000165 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I08 compound treatment -0.045 -0.0709 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2832 0.5899 3213384 Ald1-H_000166 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I09 compound treatment 1.52 1.49 2.58 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 1.2794 0.4914 3213386 Ald1-H_000167 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I12 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.2036 0.7028 3213392 Ald1-H_000170 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I14 compound treatment -0.07 -0.0959 -0.21 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.6099 -0.9593 3213396 Ald1-H_000172 Oc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I15 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.325 0.7509 3213398 Ald1-H_000173 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I16 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 3213400 Ald1-H_000174 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I17 compound treatment 0.333 0.307 0.66 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.337 0.4041 3213402 Ald1-H_000175 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I18 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 -0.222 -0.229831358249772 -0.706734314022971 -0.9296 -0.8414 3213404 Ald1-H_000176 Oc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I19 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.2022 -0.2596 3213406 Ald1-H_000177 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I20 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 3213408 Ald1-H_000178 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I21 mock treatment -0.071 -0.0969 -0.21 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2576 0.503 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 I24 compound treatment 0.04 0.0141 0.03 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.4857 -0.5725 3213412 Ald1-H_000180 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J02 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1062 -0.1912 3213415 Ald1-H_000182 ONC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J03 compound treatment 0.304 0.278 0.6 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.1317 -0.1324 3213416 Ald1-H_000183 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J04 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4885 0.9807 3213417 Ald1-H_000184 ONC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J05 mock treatment -0.1 -0.126 -0.27 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.202 -0.3512 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J06 mock treatment -0.083 -0.109 -0.23 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.2622 0.4835 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J07 compound treatment 0.077 0.0511 0.11 -0.25 -0.261 -0.85 -0.111 -0.118831358249772 -0.365407919513759 -0.6367 -0.685 3213418 Ald1-H_000185 Oc1ccccc1NC(=O)CCCCCCC(=O)NN=C2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4714 0.4661 3213419 Ald1-H_000186 ONC(=O)CCCCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J09 mock treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.6276 0.8342 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J10 mock treatment 0.286 0.26 0.56 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.3206 0.4401 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J12 compound treatment -0.095 -0.121 -0.26 0.222 0.211 0.69 0.273 0.265168641750228 0.815396904734327 0.7169 0.6531 3213422 Ald1-H_000188 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J14 compound treatment 1.318 1.29 2.42 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 0.9321 0.3752 3213426 Ald1-H_000190 ONC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J15 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1868 0.5807 3213428 Ald1-H_000191 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J16 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 -0.222 -0.229831358249772 -0.706734314022971 0.1119 0.111 3213430 Ald1-H_000192 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J17 compound treatment 0.136 0.11 0.24 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.5107 -0.585 3213432 Ald1-H_000193 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J18 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.333 0.325168641750228 0.99989765852309 0.3166 0.294 3213434 Ald1-H_000194 ONC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J19 mock treatment -0.16 -0.186 -0.4 -0.1 -0.111 -0.36 0.111 0.103168641750228 0.317244869504666 -0.256 -0.4095 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J20 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4507 0.7119 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J21 mock treatment -0.154 -0.18 -0.39 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 -0.1112 -0.1373 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J22 mock treatment -0.174 -0.2 -0.43 -0.2 -0.211 -0.68 -0.083 -0.0908313582497721 -0.27930756774567 -0.8056 -0.941 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 J24 mock treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 -0.083 -0.0908313582497721 -0.27930756774567 0.0948 0.1215 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K03 compound treatment 0.125 0.0991 0.21 -0.2 -0.211 -0.68 -0.25 -0.257831358249772 -0.792834665791061 -0.7299 -0.6826 3213440 Ald1-H_000197 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K04 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3143 0.6206 3213442 Ald1-H_000198 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K05 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.4723 0.9381 3213444 Ald1-H_000199 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K06 compound treatment -0.138 -0.164 -0.35 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0409 -0.086 3213446 Ald1-H_000200 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K07 mock treatment 0.417 0.391 0.84 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.9221 0.8035 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K08 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.053 0.0451686417502279 0.138894140842194 0.2625 0.6551 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K09 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 3213448 Ald1-H_000201 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)NO)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5224 0.5804 3213450 Ald1-H_000202 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K12 compound treatment 0.036 0.0101 0.02 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.5112 0.5684 3213454 Ald1-H_000204 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCCC(=O)Nc3ccccc3O)o2)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K15 mock treatment 0.292 0.266 0.57 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5056 0.7657 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K16 mock treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K17 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1858 -0.3303 3213460 Ald1-H_000207 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K18 compound treatment 0.318 0.292 0.63 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5379 0.7582 3213462 Ald1-H_000208 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K19 compound treatment 0.356 0.33 0.71 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.5739 0.736 3213464 Ald1-H_000209 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K20 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2196 0.3124 3213466 Ald1-H_000210 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K21 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 -0.364 -0.371831358249772 -1.14338609798971 -0.7685 -0.6659 3213468 Ald1-H_000211 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K22 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1149 0.2865 3213470 Ald1-H_000212 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 K24 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3386 0.5713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L03 compound treatment 0.304 0.278 0.6 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.3234 0.4178 3213476 Ald1-H_000215 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L04 compound treatment -0.133 -0.159 -0.34 -0.105 -0.116 -0.38 -0.111 -0.118831358249772 -0.365407919513759 -0.6259 -0.9993 3213478 Ald1-H_000216 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L05 compound treatment -0.033 -0.0589 -0.13 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2848 -0.7983 3213480 Ald1-H_000217 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L06 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 0.6239 0.8527 3213482 Ald1-H_000218 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L07 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0275 0.0695 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L08 mock treatment 0.13 0.104 0.22 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5123 0.7084 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L09 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0112 0.0223 3213484 Ald1-H_000219 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L10 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3213485 Ald1-H_000220 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L12 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.4382 0.9325 3213487 Ald1-H_000222 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L15 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L16 mock treatment -0.16 -0.186 -0.4 -0.2 -0.211 -0.68 0.222 0.214168641750228 0.658571264013878 -0.2466 -0.2392 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L17 compound treatment -0.076 -0.102 -0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0475 0.1206 3213492 Ald1-H_000225 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L18 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 3213494 Ald1-H_000226 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L19 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1355 -0.378 3213496 Ald1-H_000227 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L20 compound treatment 0.154 0.128 0.28 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.4954 0.9947 3213498 Ald1-H_000228 ONC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L21 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0162 0.032 3213500 Ald1-H_000229 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L22 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.4262 0.7262 3213502 Ald1-H_000230 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 L24 mock treatment 0.154 0.128 0.28 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.0361 -0.0876 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M02 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.286 0.278168641750228 0.855372068055226 0.442 0.4396 3213506 Ald1-H_000232 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M03 compound treatment -0.136 -0.162 -0.35 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1948 0.3255 3213508 Ald1-H_000233 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M04 compound treatment 0.061 0.0351 0.08 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1874 -0.5 3213510 Ald1-H_000234 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M05 compound treatment -0.077 -0.103 -0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3704 -0.8155 3213512 Ald1-H_000235 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M06 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1771 -0.3184 3213514 Ald1-H_000236 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(F)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M07 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 3213516 Ald1-H_000237 ONC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M08 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 -0.034 -0.0418313582497721 -0.128631952151513 -0.1084 -0.2026 3213518 Ald1-H_000238 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M09 mock treatment -0.098 -0.124 -0.27 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.835 -0.8804 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M12 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.3649 0.4399 3213522 Ald1-H_000240 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M14 mock treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1699 -0.3896 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M15 compound treatment -0.042 -0.0679 -0.15 -0.2 -0.211 -0.68 -0.125 -0.132831358249772 -0.408458095397804 -0.7158 -0.8829 3213524 Ald1-H_000241 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M16 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3213526 Ald1-H_000242 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M17 compound treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0743 -0.1338 3213528 Ald1-H_000243 ONC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M18 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2756 0.408 3213530 Ald1-H_000244 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M19 compound treatment 0.167 0.141 0.3 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 0.1792 0.297 3213532 Ald1-H_000245 ONC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M20 compound treatment 0.318 0.292 0.63 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.7598 0.9553 3213534 Ald1-H_000246 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccoc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M21 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3213536 Ald1-H_000247 ONC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 M24 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0443 -0.1023 3213542 Ald1-H_000250 Oc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N02 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.082 0.1442 3213546 Ald1-H_000252 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N03 compound treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1471 -0.7336 3213548 Ald1-H_000253 COc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N04 compound treatment -0.16 -0.186 -0.4 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.3484 0.4068 3213550 Ald1-H_000254 COc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N05 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N06 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1561 -0.2773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N07 compound treatment -0.037 -0.0629 -0.14 0.111 0.1 0.33 -0.028 -0.0358313582497721 -0.110181876772636 0.0464 0.1253 3213556 Ald1-H_000257 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 3213557 Ald1-H_000258 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N09 mock treatment 0.077 0.0511 0.11 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3871 -0.5061 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N10 mock treatment -0.042 -0.0679 -0.15 -0.174 -0.185 -0.6 0.111 0.103168641750228 0.317244869504666 -0.248 -0.3571 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N12 compound treatment -0.122 -0.148 -0.32 0.25 0.239 0.78 -0.091 -0.0988313582497721 -0.303907668250838 0.0896 0.1002 3213560 Ald1-H_000260 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N14 mock treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.375 0.367168641750228 1.12904818617522 1.0685 0.8082 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N15 compound treatment 0.1 0.0741 0.16 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2666 0.7325 3213562 Ald1-H_000261 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N16 compound treatment 0.625 0.599 1.29 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.7004 0.5048 3213564 Ald1-H_000262 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N17 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0359 -0.0796 3213566 Ald1-H_000263 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N18 compound treatment 0.118 0.0921 0.2 -0.222 -0.233 -0.76 -0.2 -0.207831358249772 -0.639084037633758 -0.6911 -0.6843 3213568 Ald1-H_000264 ONC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N19 compound treatment -0.296 -0.322 -0.69 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.1678 0.166 3213570 Ald1-H_000265 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213572 Ald1-H_000266 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N21 compound treatment 0.375 0.349 0.75 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.6089 0.7421 3213574 Ald1-H_000267 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)Nc4ccccc4O)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N22 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 3213576 Ald1-H_000268 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 N24 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.167 0.159168641750228 0.489445573040845 0.1269 0.2334 3213580 Ald1-H_000270 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O03 compound treatment -0.04 -0.0659 -0.14 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 -0.0818 -0.1547 3213586 Ald1-H_000273 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 3213588 Ald1-H_000274 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O05 compound treatment 0.091 0.0651 0.14 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3697 -0.4803 3213590 Ald1-H_000275 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O06 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4799 -0.8476 3213592 Ald1-H_000276 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O07 compound treatment -0.096 -0.122 -0.26 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5408 -0.7816 3213594 Ald1-H_000277 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O08 compound treatment -0.045 -0.0709 -0.15 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5389 -0.698 3213596 Ald1-H_000278 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O09 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3213598 Ald1-H_000279 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O10 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.3 0.292168641750228 0.898422243939271 0.5714 0.5806 3213600 Ald1-H_000280 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O12 mock treatment -0.086 -0.112 -0.24 0.375 0.364 1.18 -0.1 -0.107831358249772 -0.331582781319152 0.3531 0.2817 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O15 compound treatment -0.065 -0.0909 -0.2 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.416 0.4328 3213606 Ald1-H_000283 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213608 Ald1-H_000284 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O17 compound treatment -0.241 -0.267 -0.58 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.2067 -0.211 3213610 Ald1-H_000285 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O18 compound treatment -0.1 -0.126 -0.27 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3878 -0.8493 3213612 Ald1-H_000286 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O19 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3213614 Ald1-H_000287 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O20 compound treatment -0.046 -0.0719 -0.16 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2706 0.3995 3213616 Ald1-H_000288 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O21 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -1.0561 -0.9299 3213618 Ald1-H_000289 ONC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O22 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.8881 0.7266 3213620 Ald1-H_000290 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 O24 compound treatment 0.071 0.0451 0.1 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2568 0.6671 3213624 Ald1-H_000292 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P03 compound treatment -0.16 -0.186 -0.4 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 -0.0706 -0.079 3213630 Ald1-H_000295 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P04 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.451 -0.8743 3213632 Ald1-H_000296 Cn1cc(/C=N/NC(=O)CCCCCCC(=O)NO)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P05 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.5761 -0.7656 3213634 Ald1-H_000297 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P06 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3213636 Ald1-H_000298 ONC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3213638 Ald1-H_000299 Oc1ccccc1NC(=O)CCCCCCC(=O)N/N=C/C2=CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P08 compound treatment -0.095 -0.121 -0.26 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.5873 0.6228 3213640 Ald1-H_000300 ONC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P09 compound treatment -0.04 -0.0659 -0.14 -0.182 -0.193 -0.63 0.3 0.292168641750228 0.898422243939271 0.075 0.0679 3213642 Ald1-H_000301 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P10 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 3213643 Ald1-H_000302 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P12 mock treatment 0.087 0.0611 0.13 -0.043 -0.0537 -0.17 0.0 -0.0078313582497721 -0.0240815250045467 -0.0387 -0.1758 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P15 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3251 -0.6424 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P16 compound treatment 0.02 -0.00594 -0.01 0.2 0.189 0.62 0.222 0.214168641750228 0.658571264013878 0.7282 0.8077 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P17 compound treatment 0.087 0.0611 0.13 0.2 0.189 0.62 -0.093 -0.100831358249772 -0.31005769337713 0.2524 0.3597 3213652 Ald1-H_000307 C/C(=N\NC(=O)CCCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P18 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213654 Ald1-H_000308 C/C(=N\NC(=O)CCCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P19 compound treatment -0.125 -0.151 -0.33 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.4414 -0.5002 3213656 Ald1-H_000309 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P20 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.3 0.292168641750228 0.898422243939271 0.8831 0.7798 3213658 Ald1-H_000310 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P21 compound treatment -0.042 -0.0679 -0.15 0.083 0.0723 0.24 0.111 0.103168641750228 0.317244869504666 0.2344 0.5564 3213660 Ald1-H_000311 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P22 compound treatment 0.261 0.235 0.51 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.8369 0.9391 3213662 Ald1-H_000312 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2131 P24 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 0.0018 0.0016 3213666 Ald1-H_000314 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A02 compound treatment 0.083 0.0571 0.12 0.308 0.297 0.97 -0.125 -0.132831358249772 -0.408458095397804 0.3933 0.3722 3213669 Ald1-H_000316 NNC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A03 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3213670 Ald1-H_000317 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.259 0.6775 3213672 Ald1-H_000318 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A05 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 3213674 Ald1-H_000319 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A06 compound treatment -0.045 -0.0709 -0.15 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1335 -0.2521 3213676 Ald1-H_000320 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A07 compound treatment -0.043 -0.0689 -0.15 -0.077 -0.0877 -0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.2643 -0.8198 3213678 Ald1-H_000321 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A08 compound treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0957 -0.1739 3213680 Ald1-H_000322 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A09 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0123 -0.0279 3213682 Ald1-H_000323 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A12 compound treatment 0.364 0.338 0.73 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.1785 0.2152 3213688 Ald1-H_000326 OC(=O)CCCCCC(=O)N/N=C/COCc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A14 mock treatment 0.136 0.11 0.24 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.3272 -0.5311 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A15 compound treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1416 0.4613 3213690 Ald1-H_000327 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A16 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.6942 0.843 3213692 Ald1-H_000328 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A17 compound treatment 0.107 0.0811 0.17 -0.118 -0.129 -0.42 0.222 0.214168641750228 0.658571264013878 0.2396 0.2997 3213694 Ald1-H_000329 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A18 compound treatment -0.07 -0.0959 -0.21 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.5392 -0.9697 3213696 Ald1-H_000330 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A19 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4362 0.6486 3213698 Ald1-H_000331 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 3213700 Ald1-H_000332 OC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A21 compound treatment 0.037 0.0111 0.02 -0.125 -0.136 -0.44 -0.118 -0.125831358249772 -0.386933007455782 -0.4643 -0.7906 3213702 Ald1-H_000333 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 A24 compound treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2442 -0.6661 3213708 Ald1-H_000336 OC(=O)CCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B02 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.5445 0.7431 3213712 Ald1-H_000338 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B03 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1215 0.4094 3213714 Ald1-H_000339 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B04 compound treatment 0.026 5.91E-5 0.0 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3964 0.8156 3213716 Ald1-H_000340 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B05 compound treatment 0.056 0.0301 0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2049 -0.5102 3213718 Ald1-H_000341 OC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B06 compound treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 3213720 Ald1-H_000342 OC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B07 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3869 -0.8577 3213722 Ald1-H_000343 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B08 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3213724 Ald1-H_000344 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B09 compound treatment 0.24 0.214 0.46 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.6447 0.9815 3213726 Ald1-H_000345 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B10 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.059 0.1839 3213728 Ald1-H_000346 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3213732 Ald1-H_000348 OC(=O)CCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B14 mock treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5258 0.9824 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B15 compound treatment 0.136 0.11 0.24 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5333 0.9861 3213734 Ald1-H_000349 OC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B16 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1603 0.4728 3213736 Ald1-H_000350 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B17 compound treatment 0.04 0.0141 0.03 -0.222 -0.233 -0.76 -0.111 -0.118831358249772 -0.365407919513759 -0.6302 -0.7497 3213738 Ald1-H_000351 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B18 compound treatment -0.054 -0.0799 -0.17 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.3358 0.4212 3213740 Ald1-H_000352 C/C=C(/C)\C=N\NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B19 compound treatment -0.077 -0.103 -0.22 -0.182 -0.193 -0.63 -0.3 -0.307831358249772 -0.946585293948364 -1.0363 -0.896 3213742 Ald1-H_000353 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B20 compound treatment 0.435 0.409 0.88 1.222 1.21 3.56 0.111 0.103168641750228 0.317244869504666 2.7478 0.7464 3213744 Ald1-H_000354 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B21 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.364 0.356168641750228 1.09522304798062 0.7348 0.6377 3213746 Ald1-H_000355 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B22 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.7472 0.6162 3213748 Ald1-H_000356 Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 B24 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 0.1568 0.2311 3213752 Ald1-H_000358 Cc1[nH]cnc1/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C03 compound treatment 0.12 0.0941 0.2 -0.02 -0.0307 -0.1 0.0 -0.0078313582497721 -0.0240815250045467 0.0456 0.2006 3213758 Ald1-H_000361 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 3213760 Ald1-H_000362 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C05 compound treatment 0.111 0.0851 0.18 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1251 -0.305 3213762 Ald1-H_000363 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C06 compound treatment -0.207 -0.233 -0.5 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.0815 0.1203 3213764 Ald1-H_000364 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C07 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.6533 0.7116 3213766 Ald1-H_000365 COc1cc(Br)cc(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C08 compound treatment 0.067 0.0411 0.09 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5806 0.8529 3213768 Ald1-H_000366 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C09 compound treatment -0.04 -0.0659 -0.14 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.1231 0.1587 3213770 Ald1-H_000367 COc1ccc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C10 compound treatment 0.182 0.156 0.34 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.5462 0.9974 3213772 Ald1-H_000368 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C12 mock treatment 0.111 0.0851 0.18 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.3066 0.7384 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C15 mock treatment 0.167 0.141 0.3 -0.182 -0.193 -0.63 0.625 0.617168641750228 1.89780132696174 0.9096 0.45 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C16 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C17 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2273 -0.5723 3213778 Ald1-H_000371 OC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C18 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3264 -0.4643 3213780 Ald1-H_000372 OC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C19 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3572 0.8584 3213782 Ald1-H_000373 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C20 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3213784 Ald1-H_000374 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C21 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.1841 0.3198 3213786 Ald1-H_000375 OC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C22 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0135 -0.0292 3213788 Ald1-H_000376 OC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 C24 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.6273 0.5723 3213792 Ald1-H_000378 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D03 compound treatment 0.136 0.11 0.24 0.2 0.189 0.62 -0.111 -0.118831358249772 -0.365407919513759 0.2814 0.3731 3213798 Ald1-H_000381 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D04 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3392 0.7399 3213800 Ald1-H_000382 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D05 compound treatment -0.194 -0.22 -0.47 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.4935 -0.5414 3213802 Ald1-H_000383 OC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D06 compound treatment 0.308 0.282 0.61 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.0583 -0.0636 3213804 Ald1-H_000384 OC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D07 compound treatment 0.083 0.0571 0.12 0.333 0.322 1.05 0.222 0.214168641750228 0.658571264013878 1.0563 0.8492 3213806 Ald1-H_000385 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D08 compound treatment -0.029 -0.0549 -0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.106 0.3048 3213808 Ald1-H_000386 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D09 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.095 -0.102831358249772 -0.316207718503422 -0.373 -0.8596 3213810 Ald1-H_000387 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D10 compound treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3535 -0.8282 3213812 Ald1-H_000388 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D12 mock treatment 0.042 0.0161 0.03 0.125 0.114 0.37 0.083 0.0751686417502279 0.231144517736576 0.368 0.8382 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D15 mock treatment 0.065 0.0391 0.08 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.8616 0.7753 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D16 mock treatment -0.088 -0.114 -0.25 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.209 0.422 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D17 compound treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3062 -0.7867 3213818 Ald1-H_000391 OC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D18 compound treatment -0.04 -0.0659 -0.14 -0.5 -0.511 -1.66 -0.125 -0.132831358249772 -0.408458095397804 -1.2764 -0.744 3213820 Ald1-H_000392 OC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D19 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2857 0.5968 3213822 Ald1-H_000393 OC(=O)CCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D20 compound treatment 0.304 0.278 0.6 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.6774 0.9358 3213824 Ald1-H_000394 OC(=O)CCCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D21 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3213826 Ald1-H_000395 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D22 compound treatment 0.391 0.365 0.79 -0.4 -0.411 -1.34 -0.25 -0.257831358249772 -0.792834665791061 -0.7742 -0.4447 3213828 Ald1-H_000396 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 D24 compound treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.6276 0.8342 3213832 Ald1-H_000398 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E02 mock treatment 0.045 0.0191 0.04 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.1846 0.2306 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E03 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 3213834 Ald1-H_000399 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E04 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.6259 0.8059 3213836 Ald1-H_000400 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E05 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3213838 Ald1-H_000401 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4217 0.4103 3213840 Ald1-H_000402 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E07 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 3213842 Ald1-H_000403 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E08 compound treatment 0.208 0.182 0.39 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5981 0.9953 3213844 Ald1-H_000404 OC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E09 mock treatment 0.074 0.0481 0.1 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.5893 0.863 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E12 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3971 0.6549 3213848 Ald1-H_000406 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E14 compound treatment 0.095 0.0691 0.15 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.7042 0.852 3213852 Ald1-H_000408 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E15 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2558 0.4705 3213854 Ald1-H_000409 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E16 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.196 -0.2515 3213856 Ald1-H_000410 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E17 mock treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.0287 -0.0547 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E18 mock treatment 0.083 0.0571 0.12 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.3093 0.3562 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E19 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 3213858 Ald1-H_000411 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E20 compound treatment 0.13 0.104 0.22 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2833 0.7703 3213860 Ald1-H_000412 OC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E21 compound treatment 0.115 0.0891 0.19 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2853 0.7522 3213862 Ald1-H_000413 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 E24 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1195 -0.3588 3213868 Ald1-H_000416 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F02 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F03 compound treatment -0.031 -0.0569 -0.12 -0.333 -0.344 -1.12 -0.125 -0.132831358249772 -0.408458095397804 -0.9518 -0.7958 3213870 Ald1-H_000417 OC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F04 compound treatment -0.136 -0.162 -0.35 0.333 0.322 1.05 -0.075 -0.0828313582497721 -0.254707467240501 0.2564 0.2262 3213872 Ald1-H_000418 OC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F05 compound treatment -0.056 -0.0819 -0.18 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.7384 -0.8908 3213874 Ald1-H_000419 OC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F06 compound treatment 2.542 2.52 3.15 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 2.3733 0.719 3213876 Ald1-H_000420 OC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F07 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.737 -0.7428 3213878 Ald1-H_000421 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F08 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 -0.3 -0.307831358249772 -0.946585293948364 -0.7512 -0.7316 3213880 Ald1-H_000422 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F09 mock treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 -0.091 -0.0988313582497721 -0.303907668250838 -0.0454 -0.0905 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F10 mock treatment 0.238 0.212 0.46 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.0525 0.0927 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F12 compound treatment 0.129 0.103 0.22 0.375 0.364 1.18 0.1 0.0921686417502279 0.283419731310059 0.9757 0.7882 3213884 Ald1-H_000424 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCCC(=O)O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F14 compound treatment -0.13 -0.156 -0.34 0.333 0.322 1.05 0.125 0.117168641750228 0.36029504538871 0.6189 0.5345 3213888 Ald1-H_000426 OC(=O)CCCCCCC(=O)N/N=C/c1ccc[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F15 compound treatment -0.012 -0.0379 -0.08 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4819 0.5103 3213890 Ald1-H_000427 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F16 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5806 0.9986 3213892 Ald1-H_000428 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F17 mock treatment 0.28 0.254 0.55 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.7126 0.9731 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F18 mock treatment -0.208 -0.234 -0.5 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.7418 -0.8157 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F19 compound treatment -0.071 -0.0969 -0.21 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.4922 0.5763 3213894 Ald1-H_000429 OC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F20 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.296 -0.813 3213896 Ald1-H_000430 OC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F21 compound treatment 0.364 0.338 0.73 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.9765 0.9676 3213898 Ald1-H_000431 CCCCCCC/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F22 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3213900 Ald1-H_000432 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 F24 compound treatment -0.103 -0.129 -0.28 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.3633 0.5126 3213904 Ald1-H_000434 OC(=O)CCCCCCC(=O)N/N=C/c1nccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G03 mock treatment -0.103 -0.129 -0.28 0.4 0.389 1.27 0.222 0.214168641750228 0.658571264013878 0.9505 0.6539 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G04 mock treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.0252 -0.0496 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G05 compound treatment -0.034 -0.0599 -0.13 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2861 -0.8001 3213910 Ald1-H_000437 OC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G06 compound treatment 0.125 0.0991 0.21 0.375 0.364 1.18 0.0 -0.0078313582497721 -0.0240815250045467 0.7932 0.659 3213912 Ald1-H_000438 OC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G07 compound treatment 0.12 0.0941 0.2 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.1139 0.2246 3213914 Ald1-H_000439 OC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G08 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2567 0.3258 3213916 Ald1-H_000440 OC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G09 compound treatment -0.08 -0.106 -0.23 0.3 0.289 0.94 0.917 0.909168641750228 2.79570499540039 2.0253 0.6846 3213918 Ald1-H_000441 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.818 0.810168641750228 2.49127875164893 1.386 0.5562 3213920 Ald1-H_000442 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G12 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 1.8 1.79216864175023 3.99608081189188 2.8799 0.697 3213923 Ald1-H_000444 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G15 compound treatment -0.077 -0.103 -0.22 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0256 0.07 3213928 Ald1-H_000447 OC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G16 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.0756 -0.1608 3213930 Ald1-H_000448 OC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G17 compound treatment -0.03 -0.0559 -0.12 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0728 -0.1514 3213932 Ald1-H_000449 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G18 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 3213934 Ald1-H_000450 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G19 mock treatment -0.115 -0.141 -0.3 0.5 0.489 1.59 0.667 0.659168641750228 2.02695185461387 1.9133 0.7374 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G20 mock treatment -0.043 -0.0689 -0.15 -0.667 -0.678 -2.2 0.3 0.292168641750228 0.898422243939271 -0.8391 -0.352 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G21 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.2146 0.6903 3213936 Ald1-H_000451 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G22 compound treatment -0.28 -0.306 -0.66 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 -0.0597 -0.0673 3213938 Ald1-H_000452 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 G24 compound treatment 0.071 0.0451 0.1 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8217 0.7779 3213942 Ald1-H_000454 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H03 mock treatment -0.065 -0.0909 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1471 -0.7336 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H04 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H05 compound treatment 0.042 0.0161 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2223 -0.5588 3213948 Ald1-H_000457 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H06 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.4953 0.6425 3213950 Ald1-H_000458 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H07 compound treatment -0.24 -0.266 -0.57 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5733 -0.8226 3213952 Ald1-H_000459 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H08 compound treatment 0.043 0.0171 0.04 0.375 0.364 1.18 0.273 0.265168641750228 0.815396904734327 1.1758 0.8174 3213954 Ald1-H_000460 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H09 compound treatment 0.333 0.307 0.66 0.2 0.189 0.62 0.357 0.349168641750228 1.0736979600386 1.3575 0.9672 3213956 Ald1-H_000461 OC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H10 compound treatment 0.042 0.0161 0.03 0.182 0.171 0.56 0.636 0.628168641750228 1.93162646515635 1.4568 0.7245 3213958 Ald1-H_000462 OC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H12 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3213962 Ald1-H_000464 COc1cc(OC)c(/C=N/NC(=O)CCCCCCC(=O)O)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3213968 Ald1-H_000467 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H16 compound treatment -0.074 -0.0999 -0.22 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1471 -0.2748 3213970 Ald1-H_000468 CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H17 compound treatment -0.208 -0.234 -0.5 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 -0.1656 -0.1763 3213972 Ald1-H_000469 CC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H18 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.404 0.5868 3213974 Ald1-H_000470 CC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H19 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H20 mock treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 -0.037 -0.0448313582497721 -0.137856989840951 0.0035 0.0099 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H21 compound treatment -0.148 -0.174 -0.37 -0.2 -0.211 -0.68 -0.1 -0.107831358249772 -0.331582781319152 -0.8034 -0.947 3213976 Ald1-H_000471 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H22 compound treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1357 -0.4201 3213978 Ald1-H_000472 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 H24 compound treatment 0.231 0.205 0.44 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3829 0.7479 3213982 Ald1-H_000474 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I02 compound treatment -0.1 -0.126 -0.27 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2043 -0.3468 3213986 Ald1-H_000476 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)O)c(Cl)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I03 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.25 0.242168641750228 0.744671615781968 0.8466 0.8351 3213988 Ald1-H_000477 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I04 compound treatment -0.023 -0.0489 -0.11 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.5251 -0.908 3213990 Ald1-H_000478 OC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I05 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 -0.333 -0.340831358249772 -1.04806070853218 -1.0741 -0.8302 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I06 mock treatment 0.095 0.0691 0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3534 -0.6325 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I07 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4624 -0.8508 3213992 Ald1-H_000479 OC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I08 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3721 -0.6753 3213994 Ald1-H_000480 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I09 compound treatment -0.032 -0.0579 -0.12 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1369 -0.2724 3213996 Ald1-H_000481 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I12 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.423 0.9415 3214002 Ald1-H_000484 OC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I14 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3214006 Ald1-H_000486 OC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I15 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2945 0.4181 3214008 Ald1-H_000487 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I16 compound treatment 0.136 0.11 0.24 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5197 0.7147 3214010 Ald1-H_000488 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I17 compound treatment -0.04 -0.0659 -0.14 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.5226 0.6626 3214012 Ald1-H_000489 OC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I18 compound treatment -0.073 -0.0989 -0.21 -0.25 -0.261 -0.85 -0.1 -0.107831358249772 -0.331582781319152 -0.8039 -0.86 3214014 Ald1-H_000490 OC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I19 compound treatment -0.173 -0.199 -0.43 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.5293 0.507 3214016 Ald1-H_000491 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I20 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5973 0.7887 3214018 Ald1-H_000492 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I21 mock treatment 0.148 0.122 0.26 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.5497 0.9904 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 I24 compound treatment -0.042 -0.0679 -0.15 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.6487 0.6598 3214022 Ald1-H_000494 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3214025 Ald1-H_000496 OC(=O)CCCCCCC(=O)NN=C1CCCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J03 compound treatment 0.0 -0.0259 -0.06 -0.091 -0.102 -0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.459 -0.8685 3214026 Ald1-H_000497 OC(=O)CCCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J04 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.0673 0.086 3214027 Ald1-H_000498 OC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J05 mock treatment -0.185 -0.211 -0.45 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3078 -0.4519 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J06 mock treatment 0.037 0.0111 0.02 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.1995 0.2562 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J07 compound treatment -0.111 -0.137 -0.3 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.1736 -0.3151 3214028 Ald1-H_000499 OC(=O)CCCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.701 0.7198 3214029 Ald1-H_000500 OC(=O)CCCCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J09 mock treatment 0.043 0.0171 0.04 0.571 0.56 1.82 1.545 1.53716864175023 3.75389956926125 3.2403 0.7765 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J10 mock treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J12 compound treatment -0.11 -0.136 -0.29 0.154 0.143 0.47 0.091 0.0831686417502279 0.255744618241744 0.2475 0.4077 3214032 Ald1-H_000502 COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J14 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.1527 -0.1801 3214036 Ald1-H_000504 OC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J15 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.3133 -0.3683 3214038 Ald1-H_000505 OC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J16 compound treatment 0.208 0.182 0.39 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6492 0.9994 3214040 Ald1-H_000506 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J17 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3214042 Ald1-H_000507 OC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J18 compound treatment -0.062 -0.0879 -0.19 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3405 -0.8241 3214044 Ald1-H_000508 OC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J19 mock treatment -0.08 -0.106 -0.23 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.1064 0.1196 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J20 mock treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0066 0.0131 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J21 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.2402 -0.3185 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J22 mock treatment 0.125 0.0991 0.21 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 0.1464 0.2702 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 J24 mock treatment 0.111 0.0851 0.18 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.4841 0.9641 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K03 compound treatment -0.143 -0.169 -0.36 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.4413 -0.8534 3214050 Ald1-H_000511 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K04 compound treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.8696 0.7233 3214052 Ald1-H_000512 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K05 compound treatment 0.192 0.166 0.36 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3811 0.7859 3214054 Ald1-H_000513 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K06 compound treatment 0.12 0.0941 0.2 -0.111 -0.122 -0.4 -0.029 -0.0368313582497721 -0.113256889335782 -0.1767 -0.3852 3214056 Ald1-H_000514 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K07 mock treatment 0.083 0.0571 0.12 0.222 0.211 0.69 -0.3 -0.307831358249772 -0.946585293948364 -0.0788 -0.067 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K08 mock treatment -0.261 -0.287 -0.62 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.334 -0.4206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K09 compound treatment -0.012 -0.0379 -0.08 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4823 0.7093 3214058 Ald1-H_000515 CC1(C)COC(CCC/C=N/NC(=O)CCCCCCC(=O)O)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.364 0.356168641750228 1.09522304798062 0.58 0.5286 3214060 Ald1-H_000516 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)O)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K12 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.3 0.292168641750228 0.898422243939271 0.3116 0.3172 3214064 Ald1-H_000518 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)O)o2)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K15 mock treatment 0.077 0.0511 0.11 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3758 -0.6837 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K16 mock treatment 0.12 0.0941 0.2 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4885 0.9807 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K17 compound treatment 0.017 -0.00894 -0.02 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5687 0.7513 3214070 Ald1-H_000521 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K18 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.2 0.192168641750228 0.590920987624665 0.1838 0.2547 3214072 Ald1-H_000522 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K19 compound treatment 0.222 0.196 0.42 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5652 0.777 3214074 Ald1-H_000523 OC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K20 compound treatment -0.28 -0.306 -0.66 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.6231 -0.8098 3214076 Ald1-H_000524 OC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K21 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.2275 -0.3633 3214078 Ald1-H_000525 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K22 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.128 -0.2073 3214080 Ald1-H_000526 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 K24 mock treatment 0.125 0.0991 0.21 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 0.0163 0.0295 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L03 mock treatment -0.16 -0.186 -0.4 0.091 0.0803 0.26 0.125 0.117168641750228 0.36029504538871 0.1273 0.2126 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L04 mock treatment 0.308 0.282 0.61 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.0996 -0.1025 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L05 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0068 0.0123 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L06 mock treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2384 -0.5799 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L07 mock treatment -0.038 -0.0639 -0.14 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3032 0.4324 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L08 mock treatment 0.13 0.104 0.22 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 0.3347 0.421 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L09 mock treatment 0.037 0.0111 0.02 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1675 0.573 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L10 mock treatment -0.16 -0.186 -0.4 0.1 0.0893 0.29 -0.182 -0.189831358249772 -0.583733811497129 -0.4008 -0.5237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L12 mock treatment 0.12 0.0941 0.2 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.2661 -0.519 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L15 mock treatment 0.231 0.205 0.44 0.182 0.171 0.56 0.125 0.117168641750228 0.36029504538871 0.7848 0.9845 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L16 mock treatment -0.075 -0.101 -0.22 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1709 -0.3096 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L17 compound treatment -0.08 -0.106 -0.23 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.645 0.659 3214082 Ald1-H_000527 OC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L18 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0503 0.0782 3214084 Ald1-H_000528 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L19 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5246 -0.7695 3214086 Ald1-H_000529 OC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L20 compound treatment 0.083 0.0571 0.12 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.4125 0.6567 3214088 Ald1-H_000530 OC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L21 compound treatment -0.077 -0.103 -0.22 -0.3 -0.311 -1.01 -0.2 -0.207831358249772 -0.639084037633758 -1.0802 -0.8886 3214090 Ald1-H_000531 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L22 compound treatment -0.036 -0.0619 -0.13 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.4864 -0.6967 3214092 Ald1-H_000532 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 L24 mock treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.1815 -0.2753 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M02 compound treatment 0.15 0.124 0.27 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.134 0.2241 3214096 Ald1-H_000534 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M03 compound treatment 0.261 0.235 0.51 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.6683 0.9738 3214098 Ald1-H_000535 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M04 compound treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2017 0.5562 3214100 Ald1-H_000536 OC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M05 compound treatment 0.1 0.0741 0.16 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2553 0.7154 3214102 Ald1-H_000537 OC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M06 compound treatment 0.115 0.0891 0.19 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0656 0.121 3214104 Ald1-H_000538 OC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M07 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.1081 -0.1904 3214106 Ald1-H_000539 OC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M08 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4261 -0.7707 3214108 Ald1-H_000540 OC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M09 mock treatment 0.586 0.56 1.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.6632 0.5489 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M12 compound treatment -0.115 -0.141 -0.3 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2073 0.2758 3214112 Ald1-H_000542 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M14 mock treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.122 0.1427 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3214114 Ald1-H_000543 OB(O)c1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M16 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.222 -0.229831358249772 -0.706734314022971 -0.3055 -0.3856 3214116 Ald1-H_000544 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2746 -0.686 3214118 Ald1-H_000545 OC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M18 compound treatment 0.522 0.496 1.07 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 1.4469 0.9793 3214120 Ald1-H_000546 OC(=O)CCCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M19 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4835 0.6975 3214122 Ald1-H_000547 OC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M20 compound treatment 0.027 0.00106 0.0 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0326 -0.7711 3214124 Ald1-H_000548 OC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M21 compound treatment -0.062 -0.0879 -0.19 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.7068 -0.9119 3214126 Ald1-H_000549 OC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 M24 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 3214132 Ald1-H_000552 OC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N02 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0275 0.0602 3214136 Ald1-H_000554 Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N03 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.1269 -0.1938 3214138 Ald1-H_000555 COc1cc(/C=N/NC(=O)CCCCCC(=O)O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N04 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1663 -0.3982 3214140 Ald1-H_000556 COc1cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N05 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N06 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N07 mock treatment -0.194 -0.22 -0.47 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.7244 -0.8111 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N08 mock treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2219 0.5929 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N09 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1831 0.5704 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N10 mock treatment 0.08 0.0541 0.12 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.5564 -0.7085 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N12 compound treatment 0.077 0.0511 0.11 -0.25 -0.261 -0.85 0.2 0.192168641750228 0.590920987624665 -0.0846 -0.0814 3214144 Ald1-H_000558 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N14 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0524 0.1214 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N15 compound treatment 0.05 0.0241 0.05 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2044 0.6171 3214146 Ald1-H_000559 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N16 compound treatment -0.077 -0.103 -0.22 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.463 0.4321 3214148 Ald1-H_000560 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N17 compound treatment -0.058 -0.0839 -0.18 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2737 0.5462 3214150 Ald1-H_000561 OC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N18 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 3214152 Ald1-H_000562 OC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N19 compound treatment 0.148 0.122 0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.118 0.4427 3214154 Ald1-H_000563 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N20 compound treatment 0.125 0.0991 0.21 0.25 0.239 0.78 -0.1 -0.107831358249772 -0.331582781319152 0.3811 0.4369 3214156 Ald1-H_000564 CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N21 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.0578 0.1795 3214158 Ald1-H_000565 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)O)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N22 compound treatment 0.043 0.0171 0.04 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6536 0.7771 3214160 Ald1-H_000566 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)O)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 N24 compound treatment -0.074 -0.0999 -0.22 -0.168 -0.179 -0.58 0.2 0.192168641750228 0.590920987624665 -0.1186 -0.1385 3214164 Ald1-H_000568 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O03 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 3214170 Ald1-H_000571 OCCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O04 compound treatment 0.074 0.0481 0.1 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.42 0.6292 3214172 Ald1-H_000572 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O05 compound treatment -0.212 -0.238 -0.51 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.0753 0.1098 3214174 Ald1-H_000573 OCCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3214176 Ald1-H_000574 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O07 compound treatment 0.012 -0.0139 -0.03 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.2904 -0.3593 3214178 Ald1-H_000575 COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O08 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1944 0.5911 3214180 Ald1-H_000576 COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O09 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 3214182 Ald1-H_000577 COc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3214184 Ald1-H_000578 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O12 mock treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O15 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3214190 Ald1-H_000581 Cc1ccc(O)c(/C=N/NC(=O)CCCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O16 compound treatment 1.143 1.12 2.25 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 1.8492 0.7815 3214192 Ald1-H_000582 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O17 compound treatment 0.5 0.474 1.02 0.0 -0.0107 -0.03 -0.05 -0.0578313582497721 -0.17783215316185 0.4673 0.4503 3214194 Ald1-H_000583 OCc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O18 compound treatment -0.111 -0.137 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2044 -0.6853 3214196 Ald1-H_000584 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O19 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3269 -0.7736 3214198 Ald1-H_000585 OC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O20 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.6832 -0.8917 3214200 Ald1-H_000586 OC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O21 compound treatment 0.091 0.0651 0.14 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.6413 0.8479 3214202 Ald1-H_000587 OC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O22 compound treatment -0.045 -0.0709 -0.15 0.375 0.364 1.18 0.455 0.447168641750228 1.37504919122691 1.3894 0.7629 3214204 Ald1-H_000588 OC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 O24 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.471 -0.7967 3214208 Ald1-H_000590 OC(=O)CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P03 mock treatment 0.0 -0.0259 -0.06 -0.167 -0.178 -0.58 0.0 -0.0078313582497721 -0.0240815250045467 -0.3797 -0.6537 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P04 mock treatment -0.067 -0.0929 -0.2 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2671 0.373 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P05 mock treatment 0.0 -0.0259 -0.06 0.375 0.364 1.18 0.111 0.103168641750228 0.317244869504666 0.8347 0.68 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P06 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P07 mock treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.7553 0.833 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P08 mock treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.3894 -0.5674 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P09 mock treatment -0.042 -0.0679 -0.15 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0692 0.2122 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P10 mock treatment 0.074 0.0481 0.1 -0.111 -0.122 -0.4 0.636 0.628168641750228 1.93162646515635 0.9467 0.4795 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P12 mock treatment -0.222 -0.248 -0.53 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.7125 -0.9745 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P15 mock treatment 1.182 1.16 2.29 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 1.4962 0.6202 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P16 mock treatment 0.28 0.254 0.55 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.1118 -0.125 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P17 mock treatment -0.12 -0.146 -0.31 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4502 -0.8301 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P18 mock treatment -0.083 -0.109 -0.23 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.4555 0.4241 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P19 mock treatment 0.08 0.0541 0.12 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.6116 0.8239 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P20 mock treatment -0.2 -0.226 -0.49 -0.091 -0.102 -0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.9298 -0.9416 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P21 mock treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 -0.1 -0.107831358249772 -0.331582781319152 -0.073 -0.1714 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P22 mock treatment 0.2 0.174 0.38 -0.1 -0.111 -0.36 0.083 0.0751686417502279 0.231144517736576 0.1424 0.2502 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2132 P24 mock treatment 0.074 0.0481 0.1 0.1 0.0893 0.29 -0.091 -0.0988313582497721 -0.303907668250838 0.052 0.1202 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A02 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3214215 Ald1-H_000594 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A03 compound treatment 0.043 0.0171 0.04 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.6259 0.8059 3214216 Ald1-H_000595 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A04 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 3214218 Ald1-H_000596 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A05 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3878 -0.8257 3214220 Ald1-H_000597 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A06 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0308 0.0587 3214222 Ald1-H_000598 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A07 compound treatment 0.115 0.0891 0.19 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.5518 -0.6455 3214224 Ald1-H_000599 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A08 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3214226 Ald1-H_000600 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A09 compound treatment -0.03 -0.0559 -0.12 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.224 -0.2991 3214228 Ald1-H_000601 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.2569 0.4761 3214234 Ald1-H_000604 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/COCc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A14 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A15 compound treatment 0.645 0.619 1.33 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.9337 0.6804 3214236 Ald1-H_000605 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A16 compound treatment 0.083 0.0571 0.12 -0.083 -0.0937 -0.3 0.444 0.436168641750228 1.3412240530323 0.6695 0.4849 3214238 Ald1-H_000606 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A17 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.024 -0.0472 3214240 Ald1-H_000607 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A18 compound treatment -0.28 -0.306 -0.66 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.251 0.1919 3214242 Ald1-H_000608 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A19 compound treatment -0.038 -0.0639 -0.14 -0.125 -0.136 -0.44 0.111 0.103168641750228 0.317244869504666 -0.1511 -0.2695 3214244 Ald1-H_000609 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A20 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5885 0.7999 3214246 Ald1-H_000610 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc(Br)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A21 compound treatment -0.063 -0.0889 -0.19 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1755 -0.3355 3214248 Ald1-H_000611 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 A24 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 -0.049 -0.0568313582497721 -0.174757140598704 0.2625 0.3236 3214254 Ald1-H_000614 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C(=C/c2ccccc2)/Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B02 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1603 0.4728 3214258 Ald1-H_000616 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B03 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3214260 Ald1-H_000617 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(O)c3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B04 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.772 -0.9155 3214262 Ald1-H_000618 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B05 compound treatment -0.111 -0.137 -0.3 -0.125 -0.136 -0.44 0.5 0.492168641750228 1.51342475656848 0.4487 0.2798 3214264 Ald1-H_000619 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B06 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3214266 Ald1-H_000620 ONC(=O)CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B07 compound treatment 0.077 0.0511 0.11 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6959 0.8212 3214268 Ald1-H_000621 Oc1ccc([N+](=O)[O-])c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5235 0.7475 3214270 Ald1-H_000622 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B09 compound treatment 0.143 0.117 0.25 -0.25 -0.261 -0.85 0.111 0.103168641750228 0.317244869504666 -0.1604 -0.1708 3214272 Ald1-H_000623 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)n3ccnc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B10 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2717 0.6927 3214274 Ald1-H_000624 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B12 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.3 0.292168641750228 0.898422243939271 0.0497 0.0423 3214278 Ald1-H_000626 ONC(=O)CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B14 mock treatment -0.087 -0.113 -0.24 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.0203 0.0242 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B15 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1084 0.2799 3214280 Ald1-H_000627 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(I)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B16 compound treatment 0.261 0.235 0.51 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.2722 0.3694 3214282 Ald1-H_000628 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B17 compound treatment -0.154 -0.18 -0.39 0.25 0.239 0.78 0.125 0.117168641750228 0.36029504538871 0.4333 0.4604 3214284 Ald1-H_000629 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B18 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.175 -0.4236 3214286 Ald1-H_000630 C/C=C(/C)\C=N\NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B19 compound treatment 0.542 0.516 1.11 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.4 0.3387 3214288 Ald1-H_000631 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B20 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2441 0.7002 3214290 Ald1-H_000632 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B21 compound treatment -0.091 -0.117 -0.25 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2327 0.4381 3214292 Ald1-H_000633 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B22 compound treatment 0.048 0.0221 0.05 0.3 0.289 0.94 -0.444 -0.451831358249772 -1.3893871030414 -0.2316 -0.138 3214294 Ald1-H_000634 Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 B24 compound treatment -0.092 -0.118 -0.25 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0032 -0.0084 3214298 Ald1-H_000636 Cc1[nH]cnc1/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C03 compound treatment -0.08 -0.106 -0.23 -0.2 -0.211 -0.68 -0.111 -0.118831358249772 -0.365407919513759 -0.7383 -0.9123 3214304 Ald1-H_000639 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C04 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3093 -0.7905 3214306 Ald1-H_000640 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C05 compound treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0157 -0.0281 3214308 Ald1-H_000641 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C06 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 3214310 Ald1-H_000642 Oc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C07 compound treatment 0.12 0.0941 0.2 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3223 -0.5601 3214312 Ald1-H_000643 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C08 compound treatment 0.021 -0.00494 -0.01 0.222 0.211 0.69 -0.083 -0.0908313582497721 -0.27930756774567 0.2292 0.3091 3214314 Ald1-H_000644 COc1cc(Br)cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C09 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3214316 Ald1-H_000645 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C10 compound treatment 0.192 0.166 0.36 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.5689 0.9878 3214318 Ald1-H_000646 COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C12 mock treatment -0.182 -0.208 -0.45 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0844 -0.1521 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C15 mock treatment -0.125 -0.151 -0.33 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.0341 -0.0781 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C16 mock treatment 0.045 0.0191 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1979 -0.5453 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3214324 Ald1-H_000649 ONC(=O)CCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C18 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.0549 -0.1115 3214326 Ald1-H_000650 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc3OCOc3cc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C19 compound treatment -0.28 -0.306 -0.66 0.222 0.211 0.69 -0.1 -0.107831358249772 -0.331582781319152 -0.1756 -0.1741 3214328 Ald1-H_000651 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C20 compound treatment 0.13 0.104 0.22 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 0.0488 0.0935 3214330 Ald1-H_000652 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C21 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.091 0.0831686417502279 0.255744618241744 0.7204 0.6669 3214332 Ald1-H_000653 ONC(=O)CCCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C22 compound treatment 0.022 -0.00394 -0.01 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2472 -0.6236 3214334 Ald1-H_000654 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccncc2Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 C24 compound treatment -0.174 -0.2 -0.43 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.695 -0.9925 3214338 Ald1-H_000656 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D03 compound treatment -0.222 -0.248 -0.53 -0.25 -0.261 -0.85 0.3 0.292168641750228 0.898422243939271 -0.2792 -0.2075 3214344 Ald1-H_000659 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D04 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2864 0.7459 3214346 Ald1-H_000660 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D05 compound treatment -0.065 -0.0909 -0.2 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2696 0.3771 3214348 Ald1-H_000661 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccc3ccccc23 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D06 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3214350 Ald1-H_000662 ONC(=O)CCCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D07 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.064 0.2019 3214352 Ald1-H_000663 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D08 compound treatment 0.468 0.442 0.95 0.1 0.0893 0.29 0.083 0.0751686417502279 0.231144517736576 0.8513 0.8324 3214354 Ald1-H_000664 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D09 compound treatment -0.095 -0.121 -0.26 -0.182 -0.193 -0.63 0.3 0.292168641750228 0.898422243939271 0.0065 0.0058 3214356 Ald1-H_000665 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D10 compound treatment 0.143 0.117 0.25 -0.2 -0.211 -0.68 -0.083 -0.0908313582497721 -0.27930756774567 -0.411 -0.5259 3214358 Ald1-H_000666 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D12 mock treatment -0.036 -0.0619 -0.13 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0973 0.2755 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D15 mock treatment -0.083 -0.109 -0.23 0.091 0.0803 0.26 0.111 0.103168641750228 0.317244869504666 0.1983 0.4191 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D16 mock treatment 0.045 0.0191 0.04 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.3856 -0.5617 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D17 compound treatment -0.259 -0.285 -0.61 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.0431 0.0549 3214364 Ald1-H_000669 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D18 compound treatment -0.113 -0.139 -0.3 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2069 -0.6839 3214366 Ald1-H_000670 ONC(=O)CCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D19 compound treatment 0.125 0.0991 0.21 0.091 0.0803 0.26 -0.091 -0.0988313582497721 -0.303907668250838 0.0986 0.2172 3214368 Ald1-H_000671 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D20 compound treatment -0.143 -0.169 -0.36 0.111 0.1 0.33 -0.167 -0.174831358249772 -0.537608623049938 -0.3324 -0.4574 3214370 Ald1-H_000672 ONC(=O)CCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D21 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4329 0.4229 3214372 Ald1-H_000673 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D22 compound treatment -0.074 -0.0999 -0.22 -0.2 -0.211 -0.68 -0.25 -0.257831358249772 -0.792834665791061 -0.9776 -0.9139 3214374 Ald1-H_000674 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 D24 compound treatment -0.2 -0.226 -0.49 -0.2 -0.211 -0.68 0.083 0.0751686417502279 0.231144517736576 -0.5432 -0.6232 3214378 Ald1-H_000676 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E02 mock treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.5394 0.6929 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E03 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3214380 Ald1-H_000677 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.16 -0.4133 3214382 Ald1-H_000678 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Br)s2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E05 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.8366 0.7901 3214384 Ald1-H_000679 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E06 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 3214386 Ald1-H_000680 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E07 compound treatment -0.192 -0.218 -0.47 -0.111 -0.122 -0.4 -0.064 -0.0718313582497721 -0.220882329045894 -0.6272 -0.9609 3214388 Ald1-H_000681 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E08 compound treatment 0.13 0.104 0.22 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 0.073 0.071 3214390 Ald1-H_000682 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E09 mock treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4499 0.6531 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E12 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.3067 0.5705 3214394 Ald1-H_000684 CC(C)(C)OC(=O)NC1(CCCC1)/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E14 compound treatment -0.045 -0.0709 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1222 -0.7704 3214398 Ald1-H_000686 CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E15 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1749 -0.4036 3214400 Ald1-H_000687 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E16 compound treatment -0.113 -0.139 -0.3 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2205 -0.3659 3214402 Ald1-H_000688 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E17 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E18 mock treatment 0.029 0.00306 0.01 0.25 0.239 0.78 -0.2 -0.207831358249772 -0.639084037633758 0.084 0.0835 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1902 -0.5672 3214404 Ald1-H_000689 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E20 compound treatment -0.042 -0.0679 -0.15 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3531 -0.7588 3214406 Ald1-H_000690 OC(=O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E21 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.6205 -0.8216 3214408 Ald1-H_000691 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 E24 compound treatment -0.089 -0.115 -0.25 -0.25 -0.261 -0.85 0.182 0.174168641750228 0.535570761488036 -0.3231 -0.3129 3214414 Ald1-H_000694 OC(=O)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F02 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0786 0.2237 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F03 compound treatment 0.172 0.146 0.31 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.0741 -0.1433 3214416 Ald1-H_000695 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F04 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.1032 -0.1662 3214418 Ald1-H_000696 ONC(=O)CCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F05 compound treatment -0.059 -0.0849 -0.18 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.095 0.2288 3214420 Ald1-H_000697 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccn2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F06 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.3474 0.7697 3214422 Ald1-H_000698 ONC(=O)CCCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F07 compound treatment 0.292 0.266 0.57 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4943 0.753 3214424 Ald1-H_000699 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F08 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0102 -0.1734 3214426 Ald1-H_000700 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F09 mock treatment -0.091 -0.117 -0.25 0.091 0.0803 0.26 -0.091 -0.0988313582497721 -0.303907668250838 -0.1702 -0.3596 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F10 mock treatment -0.091 -0.117 -0.25 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.8082 -0.9286 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F12 compound treatment 0.033 0.00706 0.02 0.125 0.114 0.37 0.6 0.592168641750228 1.82092601288309 1.2747 0.6859 3214430 Ald1-H_000702 Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F14 compound treatment 0.061 0.0351 0.08 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0097 0.112 3214434 Ald1-H_000704 ONC(=O)CCCCCC(=O)N/N=C/c1ccc[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F15 compound treatment -0.042 -0.0679 -0.15 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.5201 0.6588 3214436 Ald1-H_000705 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N3CCCC3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F16 compound treatment -0.286 -0.312 -0.67 0.3 0.289 0.94 0.556 0.548168641750228 1.68562546010466 1.128 0.5518 3214438 Ald1-H_000706 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F17 mock treatment -0.04 -0.0659 -0.14 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.6948 0.7221 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F18 mock treatment 0.304 0.278 0.6 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.9785 0.948 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F19 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.6595 -0.811 3214440 Ald1-H_000707 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F20 compound treatment 0.048 0.0221 0.05 0.25 0.239 0.78 0.222 0.214168641750228 0.658571264013878 0.8569 0.8397 3214442 Ald1-H_000708 ONC(=O)CCCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F21 compound treatment 1.714 1.69 2.72 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 1.3272 0.4831 3214444 Ald1-H_000709 CCCCCCC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F22 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2003 -0.3708 3214446 Ald1-H_000710 CCCCCCC/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 F24 compound treatment 0.292 0.266 0.57 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0889 0.1275 3214450 Ald1-H_000712 ONC(=O)CCCCCC(=O)N/N=C/c1nccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G03 mock treatment 0.2 0.174 0.38 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.5994 0.7653 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G04 mock treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G05 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.9412 0.8597 3214456 Ald1-H_000715 ONC(=O)CCCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G06 compound treatment -0.063 -0.0889 -0.19 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5501 -0.9623 3214458 Ald1-H_000716 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cccnc2Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G07 compound treatment 0.261 0.235 0.51 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4933 0.7843 3214460 Ald1-H_000717 ONC(=O)CCCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G08 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.2201 -0.3487 3214462 Ald1-H_000718 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C=C/c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G09 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3896 -0.8572 3214464 Ald1-H_000719 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G10 compound treatment 0.045 0.0191 0.04 -0.1 -0.111 -0.36 -0.167 -0.174831358249772 -0.537608623049938 -0.4944 -0.7627 3214466 Ald1-H_000720 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G12 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 0.167 0.159168641750228 0.489445573040845 -0.0304 -0.047 3214469 Ald1-H_000722 C[C@@H](CCC=C(C)C)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G15 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 3214474 Ald1-H_000725 ONC(=O)CCCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G16 compound treatment 0.16 0.134 0.29 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.1442 0.2536 3214476 Ald1-H_000726 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G17 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1919 0.5843 3214478 Ald1-H_000727 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G18 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 3214480 Ald1-H_000728 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G19 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G20 mock treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G21 compound treatment -0.217 -0.243 -0.52 -0.125 -0.136 -0.44 0.692 0.684168641750228 2.10382716869252 0.6576 0.2972 3214482 Ald1-H_000729 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G22 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 0.1077 0.1459 3214484 Ald1-H_000730 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 G24 compound treatment -0.032 -0.0579 -0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1286 0.3273 3214488 Ald1-H_000732 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H03 mock treatment -0.095 -0.121 -0.26 -0.083 -0.0937 -0.3 -0.222 -0.229831358249772 -0.706734314022971 -0.7344 -0.9038 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H04 mock treatment -0.077 -0.103 -0.22 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.5037 -0.7574 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H05 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 3214494 Ald1-H_000735 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H06 compound treatment -0.07 -0.0959 -0.21 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5381 -0.9732 3214496 Ald1-H_000736 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H07 compound treatment 0.12 0.0941 0.2 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.2708 0.7629 3214498 Ald1-H_000737 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H08 compound treatment 0.086 0.0601 0.13 0.091 0.0803 0.26 -0.077 -0.0848313582497721 -0.260857492366793 0.0749 0.1915 3214500 Ald1-H_000738 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H09 compound treatment -0.038 -0.0639 -0.14 0.273 0.262 0.85 0.0 -0.0078313582497721 -0.0240815250045467 0.3989 0.4616 3214502 Ald1-H_000739 Oc1cc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H10 compound treatment 0.034 0.00806 0.02 0.1 0.0893 0.29 0.25 0.242168641750228 0.744671615781968 0.6076 0.76 3214504 Ald1-H_000740 ONC(=O)CCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H12 compound treatment -0.069 -0.0949 -0.2 -0.2 -0.211 -0.68 0.091 0.0831686417502279 0.255744618241744 -0.366 -0.482 3214508 Ald1-H_000742 COc1cc(OC)c(/C=N/NC(=O)CCCCCC(=O)NO)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H15 compound treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4538 0.6498 3214514 Ald1-H_000745 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H16 compound treatment -0.167 -0.193 -0.42 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.1562 0.2441 3214516 Ald1-H_000746 CC(C)(C)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H17 compound treatment -0.087 -0.113 -0.24 0.2 0.189 0.62 -0.111 -0.118831358249772 -0.365407919513759 0.0038 0.005 3214518 Ald1-H_000747 CC1=C(C/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H18 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6272 -0.9969 3214520 Ald1-H_000748 CC1=C(C/C=N/NC(=O)CCCCCC(=O)NO)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H19 mock treatment 0.31 0.284 0.61 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.0354 -0.04 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H20 mock treatment -0.083 -0.109 -0.23 -0.1 -0.111 -0.36 1.182 1.17416864175023 3.32141925515245 1.5743 0.4701 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H21 compound treatment 0.087 0.0611 0.13 0.1 0.0893 0.29 0.273 0.265168641750228 0.815396904734327 0.7144 0.816 3214522 Ald1-H_000749 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H22 compound treatment 0.048 0.0221 0.05 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.1551 0.5909 3214524 Ald1-H_000750 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 H24 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3214528 Ald1-H_000752 NC(=O)COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I02 compound treatment -0.069 -0.0949 -0.2 0.444 0.433 1.41 0.0 -0.0078313582497721 -0.0240815250045467 0.6813 0.4785 3214532 Ald1-H_000754 COc1cc(Cl)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(Cl)c1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I03 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5707 -0.8365 3214534 Ald1-H_000755 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I04 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.259 0.6775 3214536 Ald1-H_000756 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I05 mock treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.214 -0.2992 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I06 mock treatment -0.063 -0.0889 -0.19 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.09 0.2148 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I07 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.465 0.9257 3214538 Ald1-H_000757 ONC(=O)CCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I08 compound treatment 0.208 0.182 0.39 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.6048 0.991 3214540 Ald1-H_000758 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I09 compound treatment 0.333 0.307 0.66 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.5566 0.7538 3214542 Ald1-H_000759 CCN(CC)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I12 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.33 0.7258 3214548 Ald1-H_000762 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3OCCc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I14 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 3214552 Ald1-H_000764 Oc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I15 compound treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1923 -0.4531 3214554 Ald1-H_000765 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I16 compound treatment -0.167 -0.193 -0.42 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.1426 0.1775 3214556 Ald1-H_000766 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I17 compound treatment -0.24 -0.266 -0.57 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.0653 0.0869 3214558 Ald1-H_000767 ONC(=O)CCCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I18 compound treatment -0.074 -0.0999 -0.22 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2471 0.4908 3214560 Ald1-H_000768 Oc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3214562 Ald1-H_000769 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I20 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2098 -0.5687 3214564 Ald1-H_000770 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I21 mock treatment 0.256 0.23 0.5 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.3373 -0.3661 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 I24 compound treatment 0.083 0.0571 0.12 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.5063 0.6425 3214568 Ald1-H_000772 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J02 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.1684 0.4471 3214571 Ald1-H_000774 ONC(=O)CCCCCC(=O)NN=C1CCCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.3776 0.5051 3214572 Ald1-H_000775 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J04 compound treatment -0.105 -0.131 -0.28 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1833 -0.3031 3214573 Ald1-H_000776 ONC(=O)CCCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J05 mock treatment 0.091 0.0651 0.14 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.3847 -0.6523 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J06 mock treatment -0.047 -0.0729 -0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1247 -0.766 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3214574 Ald1-H_000777 Oc1ccccc1NC(=O)CCCCCC(=O)NN=C2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J08 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3802 0.5757 3214575 Ald1-H_000778 ONC(=O)CCCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J09 compound treatment -0.069 -0.0949 -0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1521 -0.7278 3214215 Ald1-H_000779 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J10 mock treatment -0.182 -0.208 -0.45 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.8254 -0.7876 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J12 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2828 -0.653 3214578 Ald1-H_000781 COc1cc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J14 compound treatment -0.2 -0.226 -0.49 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5235 -0.8337 3214582 Ald1-H_000783 ONC(=O)CCCCCC(=O)N/N=C/CCC1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J15 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.5258 0.9824 3214584 Ald1-H_000784 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(cc2)N(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J16 compound treatment -0.16 -0.186 -0.4 -0.1 -0.111 -0.36 -0.222 -0.229831358249772 -0.706734314022971 -0.8472 -0.9534 3214586 Ald1-H_000785 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J17 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.25 -0.257831358249772 -0.792834665791061 -0.3017 -0.3512 3214588 Ald1-H_000786 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J18 compound treatment -0.174 -0.2 -0.43 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2941 -0.4419 3214590 Ald1-H_000787 ONC(=O)CCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J19 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 3214215 Ald1-H_000788 NNC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J20 mock treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.0608 0.0915 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J21 mock treatment -0.067 -0.0929 -0.2 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3272 -0.8411 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J22 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 J24 mock treatment 0.087 0.0611 0.13 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.1356 0.1489 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K03 compound treatment -0.259 -0.285 -0.61 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.1667 -0.2338 3214596 Ald1-H_000792 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K04 compound treatment 1.0 0.974 2.1 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 1.1897 0.5518 3214598 Ald1-H_000793 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K05 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1248 -0.2375 3214600 Ald1-H_000794 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K06 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 3214602 Ald1-H_000795 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K07 mock treatment -0.341 -0.367 -0.79 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 -0.1048 -0.1162 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K08 mock treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 -0.036 -0.0432 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K09 compound treatment 0.083 0.0571 0.12 -0.25 -0.261 -0.85 -0.091 -0.0988313582497721 -0.303907668250838 -0.5937 -0.6534 3214604 Ald1-H_000796 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)NO)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K10 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3214606 Ald1-H_000797 CC1(C)COC(CCC/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K12 compound treatment -0.089 -0.115 -0.25 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.5331 0.4329 3214610 Ald1-H_000799 Cc1nnc(Sc2ccc(/C=N/NC(=O)CCCCCC(=O)Nc3ccccc3O)o2)n1C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K15 mock treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 -0.125 -0.132831358249772 -0.408458095397804 -0.4223 -0.7741 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K16 mock treatment 0.042 0.0161 0.03 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.2017 -0.5566 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K17 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2736 0.512 3214616 Ald1-H_000802 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K18 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 0.333 0.325168641750228 0.99989765852309 0.8856 0.7243 3214618 Ald1-H_000803 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K19 compound treatment -0.286 -0.312 -0.67 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.1876 -0.244 3214620 Ald1-H_000804 ONC(=O)CCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K20 compound treatment 0.08 0.0541 0.12 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.0446 0.0886 3214622 Ald1-H_000805 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc-3c(Cc4ccccc43)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.3893 -0.6628 3214624 Ald1-H_000806 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K22 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1756 0.2729 3214626 Ald1-H_000807 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 K24 mock treatment -0.061 -0.0869 -0.19 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.27 0.5362 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L03 compound treatment -0.045 -0.0709 -0.15 0.1 0.0893 0.29 0.125 0.117168641750228 0.36029504538871 0.2874 0.5896 3214632 Ald1-H_000810 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L04 compound treatment -0.036 -0.0619 -0.13 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.0954 0.1251 3214634 Ald1-H_000811 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L05 compound treatment -0.083 -0.109 -0.23 0.1 0.0893 0.29 -0.111 -0.118831358249772 -0.365407919513759 -0.1789 -0.3424 3214636 Ald1-H_000812 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L06 compound treatment -0.067 -0.0929 -0.2 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1609 -0.2951 3214638 Ald1-H_000813 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L07 mock treatment 0.217 0.191 0.41 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 0.2152 0.3362 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L08 mock treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.4815 -0.7726 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L09 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3994 -0.8572 3214640 Ald1-H_000814 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L10 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 -5.0E-4 -0.0015 3214641 Ald1-H_000815 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L12 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 -0.077 -0.0848313582497721 -0.260857492366793 -0.0946 -0.3217 3214643 Ald1-H_000817 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L15 mock treatment -0.292 -0.318 -0.69 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.4433 -0.5142 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L16 mock treatment 0.292 0.266 0.57 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.682 0.9513 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L17 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 -0.115 -0.122831358249772 -0.377707969766343 0.0935 0.1723 3214648 Ald1-H_000820 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(Oc3ccccc3)cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L18 compound treatment 0.286 0.26 0.56 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 0.1122 0.172 3214650 Ald1-H_000821 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L19 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1844 0.5739 3214652 Ald1-H_000822 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc[n+]([O-])cc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L20 compound treatment 0.091 0.0651 0.14 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.1508 -0.1999 3214654 Ald1-H_000823 ONC(=O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L21 compound treatment -0.125 -0.151 -0.33 -0.273 -0.284 -0.92 -0.1 -0.107831358249772 -0.331582781319152 -0.9118 -0.8829 3214656 Ald1-H_000824 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3n2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L22 compound treatment -0.273 -0.299 -0.64 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.287 0.2635 3214658 Ald1-H_000825 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 L24 mock treatment 0.13 0.104 0.22 0.25 0.239 0.78 -0.083 -0.0908313582497721 -0.27930756774567 0.4175 0.4874 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M02 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.1609 -0.2738 3214662 Ald1-H_000827 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M03 compound treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1699 -0.3896 3214664 Ald1-H_000828 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M04 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.082 0.1442 3214666 Ald1-H_000829 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(F)c(Oc3ccccc3)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M05 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.2438 -0.3141 3214668 Ald1-H_000830 ONC(=O)CCCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M06 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3878 -0.8257 3214670 Ald1-H_000831 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(F)ccc2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3655 0.743 3214672 Ald1-H_000832 ONC(=O)CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M08 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 3214674 Ald1-H_000833 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2coc3ccccc3c2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M09 mock treatment -0.242 -0.268 -0.58 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.7225 -0.838 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M12 compound treatment -0.047 -0.0729 -0.16 -0.125 -0.136 -0.44 0.182 0.174168641750228 0.535570761488036 -0.0362 -0.0509 3214678 Ald1-H_000835 CC(C)(C)OC(=O)Nc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M14 mock treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M15 compound treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1123 -0.7901 3214680 Ald1-H_000836 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3214682 Ald1-H_000837 OB(O)c1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M17 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2391 0.6927 3214684 Ald1-H_000838 ONC(=O)CCCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M18 compound treatment -0.03 -0.0559 -0.12 -0.125 -0.136 -0.44 0.25 0.242168641750228 0.744671615781968 0.1056 0.1209 3214686 Ald1-H_000839 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M19 compound treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.205 0.3074 3214688 Ald1-H_000840 ONC(=O)CCCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M20 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2441 0.7002 3214690 Ald1-H_000841 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccoc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M21 compound treatment -0.062 -0.0879 -0.19 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.2688 0.5328 3214692 Ald1-H_000842 ONC(=O)CCCCCC(=O)N/N=C/c1cccc(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 M24 compound treatment -0.118 -0.144 -0.31 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.3747 -0.8598 3214698 Ald1-H_000845 Oc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N02 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0798 -0.1518 3214702 Ald1-H_000847 Cc1ccccc1/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N03 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.2693 0.3434 3214704 Ald1-H_000848 COc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N04 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.0527 -0.0979 3214706 Ald1-H_000849 COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N05 compound treatment -0.208 -0.234 -0.5 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.5597 -0.8349 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N06 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N07 compound treatment 0.182 0.156 0.34 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.1295 0.2189 3214712 Ald1-H_000852 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N08 compound treatment -0.192 -0.218 -0.47 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.2744 -0.415 3214713 Ald1-H_000853 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N09 mock treatment -0.026 -0.0519 -0.11 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.2955 0.4418 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N10 mock treatment 0.08 0.0541 0.12 -0.038 -0.0487 -0.16 0.2 0.192168641750228 0.590920987624665 0.3171 0.5092 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N12 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4737 -0.8404 3214716 Ald1-H_000855 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N14 mock treatment -0.208 -0.234 -0.5 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.7418 -0.8157 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N15 compound treatment -0.037 -0.0629 -0.14 0.2 0.189 0.62 -0.125 -0.132831358249772 -0.408458095397804 0.0412 0.0549 3214718 Ald1-H_000856 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N16 compound treatment -0.217 -0.243 -0.52 4.7 4.69 5.63 0.222 0.214168641750228 0.658571264013878 3.327 0.5847 3214720 Ald1-H_000857 CCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N17 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 3214722 Ald1-H_000858 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(I)cc(I)c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N18 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4425 0.9388 3214724 Ald1-H_000859 ONC(=O)CCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3214726 Ald1-H_000860 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N20 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4516 -0.8472 3214728 Ald1-H_000861 CN(C)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N21 compound treatment -0.142 -0.168 -0.36 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.6597 -0.7863 3214730 Ald1-H_000862 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)Nc4ccccc4O)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N22 compound treatment 0.238 0.212 0.46 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0217 0.0358 3214732 Ald1-H_000863 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 N24 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.527 0.6265 3214736 Ald1-H_000865 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O03 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.6134 -0.7411 3214742 Ald1-H_000868 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O04 compound treatment 0.292 0.266 0.57 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 0.1095 0.1616 3214744 Ald1-H_000869 OCCOc1cccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O05 compound treatment 0.094 0.0681 0.15 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2854 0.7129 3214746 Ald1-H_000870 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O06 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 3214748 Ald1-H_000871 OCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O07 compound treatment -0.045 -0.0709 -0.15 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.1448 -0.1427 3214750 Ald1-H_000872 COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O08 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4889 0.6539 3214752 Ald1-H_000873 COc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O09 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3214754 Ald1-H_000874 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O10 compound treatment 0.125 0.0991 0.21 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.3273 -0.4163 3214756 Ald1-H_000875 COc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O12 mock treatment -0.155 -0.181 -0.39 0.375 0.364 1.18 -0.083 -0.0908313582497721 -0.27930756774567 0.2974 0.2327 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O15 compound treatment -0.111 -0.137 -0.3 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.5798 -0.777 3214762 Ald1-H_000878 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O16 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 3214764 Ald1-H_000879 Cc1ccc(O)c(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O17 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2211 -0.5554 3214766 Ald1-H_000880 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O18 compound treatment -0.289 -0.315 -0.68 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.6456 -0.6063 3214768 Ald1-H_000881 OCc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O19 compound treatment -0.083 -0.109 -0.23 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3779 -0.8203 3214770 Ald1-H_000882 ONC(=O)CCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O20 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.5246 -0.7695 3214772 Ald1-H_000883 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc3ccccc3c2O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O21 compound treatment 0.174 0.148 0.32 -0.125 -0.136 -0.44 0.091 0.0831686417502279 0.255744618241744 0.0773 0.1285 3214774 Ald1-H_000884 ONC(=O)CCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O22 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3416 0.4559 3214776 Ald1-H_000885 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2ccc(o2)c3cccc(Cl)c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 O24 compound treatment 0.073 0.0471 0.1 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.6497 0.6169 3214780 Ald1-H_000887 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P03 compound treatment 0.125 0.0991 0.21 0.2 0.189 0.62 0.125 0.117168641750228 0.36029504538871 0.6867 0.9223 3214786 Ald1-H_000890 Cn1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P04 compound treatment 0.0 -0.0259 -0.06 -0.1 -0.111 -0.36 0.222 0.214168641750228 0.658571264013878 0.1402 0.1863 3214788 Ald1-H_000891 Cn1cc(/C=N/NC(=O)CCCCCC(=O)NO)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P05 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.1771 -0.3184 3214790 Ald1-H_000892 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c4ccccc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P06 compound treatment -0.092 -0.118 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1807 -0.7012 3214792 Ald1-H_000893 ONC(=O)CCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P07 compound treatment -0.077 -0.103 -0.22 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0256 0.07 3214794 Ald1-H_000894 Oc1ccccc1NC(=O)CCCCCC(=O)N/N=C/C2=CCCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P08 compound treatment -0.13 -0.156 -0.34 -0.1 -0.111 -0.36 -0.2 -0.207831358249772 -0.639084037633758 -0.7708 -0.9554 3214796 Ald1-H_000895 ONC(=O)CCCCCC(=O)N/N=C/C1=CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P09 compound treatment 0.13 0.104 0.22 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.6064 0.934 3214798 Ald1-H_000896 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P10 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.3037 0.7261 3214799 Ald1-H_000897 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P12 mock treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.091 0.0831686417502279 0.255744618241744 -0.3214 -0.4015 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P15 compound treatment -0.074 -0.0999 -0.22 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3667 -0.8129 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P16 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5712 -0.9765 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P17 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.5475 0.7216 3214808 Ald1-H_000902 C/C(=N\NC(=O)CCCCCC(=O)Nc1ccccc1O)/C[P+](c2ccccc2)(c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P18 compound treatment -0.074 -0.0999 -0.22 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.0613 0.0759 3214810 Ald1-H_000903 C/C(=N\NC(=O)CCCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P19 compound treatment 0.0 -0.0259 -0.06 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 0.5588 0.5324 3214812 Ald1-H_000904 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P20 compound treatment -0.083 -0.109 -0.23 0.3 0.289 0.94 -0.1 -0.107831358249772 -0.331582781319152 0.216 0.2108 3214814 Ald1-H_000905 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P21 compound treatment 0.125 0.0991 0.21 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.4648 0.7129 3214816 Ald1-H_000906 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)Nc2ccccc2O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P22 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.273 0.265168641750228 0.815396904734327 0.7351 0.8278 3214818 Ald1-H_000907 CCOc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2133 P24 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.4745 0.5806 3214822 Ald1-H_000909 CN(CCO)c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A02 compound treatment 0.048 0.0221 0.05 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.0071 0.0132 3214825 Ald1-H_000911 COC(=O)CCCCCCC(=O)NN 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A03 compound treatment -0.091 -0.117 -0.25 0.222 0.211 0.69 -0.25 -0.257831358249772 -0.792834665791061 -0.2066 -0.1915 3214826 Ald1-H_000912 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A04 compound treatment 0.25 0.224 0.48 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.1305 -0.1556 3214828 Ald1-H_000913 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A05 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2073 -0.5612 3214830 Ald1-H_000914 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A06 compound treatment 0.045 0.0191 0.04 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1979 -0.5453 3214832 Ald1-H_000915 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A07 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3214834 Ald1-H_000916 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A08 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3119 0.6107 3214836 Ald1-H_000917 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A09 compound treatment -0.25 -0.276 -0.59 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.4469 0.3907 3214838 Ald1-H_000918 ONC(=O)CCCCC(=O)N/N=C/c1ccc2OCCOc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A12 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 -0.1065 -0.0936 3214844 Ald1-H_000921 COC(=O)CCCCCCC(=O)N/N=C/COCc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A14 mock treatment 0.227 0.201 0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2163 0.4967 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A15 compound treatment -0.227 -0.253 -0.55 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5707 -0.8365 3214846 Ald1-H_000922 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A16 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1745 -0.7062 3214848 Ald1-H_000923 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A17 compound treatment 0.13 0.104 0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0956 0.4187 3214850 Ald1-H_000924 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A18 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.15 -0.3818 3214852 Ald1-H_000925 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A19 compound treatment -0.395 -0.421 -0.91 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.3233 -0.3295 3214854 Ald1-H_000926 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A20 compound treatment -0.083 -0.109 -0.23 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.4042 -0.8078 3214856 Ald1-H_000927 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A21 compound treatment -0.077 -0.103 -0.22 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.1359 0.1326 3214858 Ald1-H_000928 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 A24 compound treatment 28.37 28.3 4.73 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 2.6991 0.5702 3214864 Ald1-H_000931 COC(=O)CCCCCCC(=O)N/N=C/C(=C/c1ccccc1)/Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B02 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3219 -0.7671 3214868 Ald1-H_000933 ONC(=O)CCCCC(=O)N/N=C/c1c(O)ccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3214870 Ald1-H_000934 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B04 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.4772 0.6324 3214872 Ald1-H_000935 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B05 compound treatment 0.125 0.0991 0.21 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.728 0.9047 3214874 Ald1-H_000936 COC(=O)CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B06 compound treatment -0.13 -0.156 -0.34 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.6139 -0.9966 3214876 Ald1-H_000937 ONC(=O)CCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B07 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.097 -0.1981 3214878 Ald1-H_000938 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B08 compound treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.0446 -0.1011 3214880 Ald1-H_000939 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B09 compound treatment 0.012 -0.0139 -0.03 2.25 2.24 4.58 0.091 0.0831686417502279 0.255744618241744 2.7753 0.6048 3214882 Ald1-H_000940 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B10 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3214884 Ald1-H_000941 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)n2ccnc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B12 compound treatment 0.2 0.174 0.38 0.333 0.322 1.05 0.091 0.0831686417502279 0.255744618241744 0.9693 0.8487 3214888 Ald1-H_000943 ONC(=O)CCCCC(=O)N/N=C/c1c[nH]c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B14 mock treatment -0.24 -0.266 -0.57 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5733 -0.8226 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B15 compound treatment -0.06 -0.0859 -0.19 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3628 -0.8065 3214890 Ald1-H_000944 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B16 compound treatment -0.167 -0.193 -0.42 0.375 0.364 1.18 0.222 0.214168641750228 0.658571264013878 0.8239 0.5812 3214892 Ald1-H_000945 ONC(=O)CCCCC(=O)N/N=C/c1ccc(I)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B17 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1663 -0.3982 3214894 Ald1-H_000946 COC(=O)CCCCCCC(=O)N/N=C/C(=C\C)/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B18 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5736 -0.7637 3214896 Ald1-H_000947 C/C=C(/C)\C=N\NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B19 compound treatment 0.261 0.235 0.51 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2586 0.5086 3214898 Ald1-H_000948 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B20 compound treatment 0.094 0.0681 0.15 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.8751 0.8857 3214900 Ald1-H_000949 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B21 compound treatment -0.099 -0.125 -0.27 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.1656 0.2547 3214902 Ald1-H_000950 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B22 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5235 0.7475 3214904 Ald1-H_000951 Cc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 B24 compound treatment 0.333 0.307 0.66 0.125 0.114 0.37 -0.182 -0.189831358249772 -0.583733811497129 0.2598 0.2712 3214908 Ald1-H_000953 Cc1[nH]cnc1/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C03 compound treatment -0.072 -0.0979 -0.21 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0319 0.0885 3214914 Ald1-H_000956 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C04 compound treatment 0.375 0.349 0.75 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.2035 0.243 3214916 Ald1-H_000957 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C05 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2802 0.741 3214918 Ald1-H_000958 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C06 compound treatment -0.25 -0.276 -0.59 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1691 -0.249 3214920 Ald1-H_000959 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C07 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.3581 0.3844 3214922 Ald1-H_000960 COc1cc(Br)cc(/C=N/NC(=O)CCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C08 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4306 -0.5684 3214924 Ald1-H_000961 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(OC)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C09 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.1 0.0921686417502279 0.283419731310059 0.3197 0.7337 3214926 Ald1-H_000962 COc1ccc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C10 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.2526 -0.4315 3214928 Ald1-H_000963 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C12 mock treatment -0.057 -0.0829 -0.18 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 -0.0224 -0.0325 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C15 mock treatment 0.133 0.107 0.23 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.2854 -0.5076 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C16 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3433 -0.8496 3214934 Ald1-H_000966 ONC(=O)CCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C18 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.222 0.214168641750228 0.658571264013878 0.7446 0.781 3214936 Ald1-H_000967 COC(=O)CCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C19 compound treatment 0.048 0.0221 0.05 0.111 0.1 0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.1532 -0.2131 3214938 Ald1-H_000968 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4213 -0.6558 3214940 Ald1-H_000969 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C21 compound treatment -0.13 -0.156 -0.34 -0.125 -0.136 -0.44 -0.091 -0.0988313582497721 -0.303907668250838 -0.6242 -0.9871 3214942 Ald1-H_000970 ONC(=O)CCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C22 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.2564 0.587 3214944 Ald1-H_000971 COC(=O)CCCCCCC(=O)N/N=C/c1ccncc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 C24 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0831 0.4014 3214948 Ald1-H_000973 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D03 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3214954 Ald1-H_000976 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D04 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3214956 Ald1-H_000977 CC1(C)[C@@H]2C[C@H]1C(=CC2)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D05 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.3897 0.447 3214958 Ald1-H_000978 COC(=O)CCCCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D06 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2767 -0.428 3214960 Ald1-H_000979 ONC(=O)CCCCC(=O)N/N=C/c1cccc2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D07 compound treatment 0.12 0.0941 0.2 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2802 0.741 3214962 Ald1-H_000980 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D08 compound treatment 0.0 -0.0259 -0.06 -0.3 -0.311 -1.01 0.1 0.0921686417502279 0.283419731310059 -0.4518 -0.4301 3214964 Ald1-H_000981 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(cc1OC)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D09 compound treatment -0.217 -0.243 -0.52 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.128 -0.2073 3214966 Ald1-H_000982 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D10 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1743 -0.5656 3214968 Ald1-H_000983 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D12 mock treatment 0.52 0.494 1.07 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 0.2318 0.199 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D15 mock treatment 0.16 0.134 0.29 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1329 0.4551 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D16 mock treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 0.0354 0.0601 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D17 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5239 -0.9388 3214974 Ald1-H_000986 COC(=O)CCCCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D18 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.3217 -0.4945 3214976 Ald1-H_000987 ONC(=O)CCCCC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D19 compound treatment -0.2 -0.226 -0.49 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.7273 -0.9881 3214978 Ald1-H_000988 COC(=O)CCCCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D20 compound treatment -0.28 -0.306 -0.66 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.7901 -0.8307 3214980 Ald1-H_000989 ONC(=O)CCCCC(=O)N/N=C/CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3214982 Ald1-H_000990 COC(=O)CCCCCCC(=O)N/N=C/C1=CC[C@H](CC1)C(=C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D22 compound treatment 0.208 0.182 0.39 -0.111 -0.122 -0.4 0.167 0.159168641750228 0.489445573040845 0.2808 0.3786 3214984 Ald1-H_000991 CC(=C)[C@H]1CCC(=CC1)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 D24 compound treatment 0.815 0.789 1.7 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 0.296 0.1543 3214988 Ald1-H_000993 ONC(=O)CCCCC(=O)N/N=C/c1cccc(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E02 mock treatment 0.048 0.0221 0.05 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4232 -0.558 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E03 compound treatment 0.043 0.0171 0.04 -0.182 -0.193 -0.63 0.0 -0.0078313582497721 -0.0240815250045467 -0.3543 -0.5643 3214990 Ald1-H_000994 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E04 compound treatment 0.136 0.11 0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.325 0.7509 3214992 Ald1-H_000995 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Br)s1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E05 compound treatment -0.042 -0.0679 -0.15 -0.111 -0.122 -0.4 -0.222 -0.229831358249772 -0.706734314022971 -0.721 -0.876 3214994 Ald1-H_000996 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)c(Br)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E06 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3119 0.6107 3214996 Ald1-H_000997 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)c(O)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E07 compound treatment 0.111 0.0851 0.18 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.4773 0.9731 3214998 Ald1-H_000998 ONC(=O)CCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E08 compound treatment -0.087 -0.113 -0.24 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.8033 -0.9255 3215000 Ald1-H_000999 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E09 mock treatment 0.16 0.134 0.29 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 0.0758 0.1267 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E12 compound treatment 0.138 0.112 0.24 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.056 -0.1437 3215004 Ald1-H_001001 COC(=O)CCCCCCC(=O)N/N=C/C1(CCCC1)NC(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E14 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.1581 -0.1735 3215008 Ald1-H_001003 COC(=O)CCCCCCC(=O)N/N=C/[C@@H]1CCCN1C(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E15 compound treatment -0.048 -0.0739 -0.16 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.126 -0.7639 3215010 Ald1-H_001004 CC(C)(C)OC(=O)Nc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E16 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.2341 0.6846 3215012 Ald1-H_001005 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(NC(=O)OC(C)(C)C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E17 mock treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3281 -0.7752 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E18 mock treatment 1.609 1.58 2.65 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 1.4943 0.5645 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E19 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3666 -0.8413 3215014 Ald1-H_001006 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E20 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0894 0.4105 3215016 Ald1-H_001007 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E21 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5023 -0.8424 3215018 Ald1-H_001008 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 E24 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1648 0.5725 3215024 Ald1-H_001011 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(=O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F02 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F03 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3215026 Ald1-H_001012 COC(=O)CCCCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F04 compound treatment 0.273 0.247 0.53 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.7174 0.783 3215028 Ald1-H_001013 ONC(=O)CCCCC(=O)N/N=C/c1cn(c2ccccc12)S(=O)(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F05 compound treatment -0.136 -0.162 -0.35 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.2219 -0.3474 3215030 Ald1-H_001014 COC(=O)CCCCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F06 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.4014 -0.8341 3215032 Ald1-H_001015 ONC(=O)CCCCC(=O)N/N=C/c1ccccn1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F07 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.222 -0.229831358249772 -0.706734314022971 -0.2257 -0.282 3215034 Ald1-H_001016 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F08 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3094 0.6044 3215036 Ald1-H_001017 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F09 mock treatment -0.036 -0.0619 -0.13 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3457 -0.749 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F10 mock treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0627 -0.1206 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F12 compound treatment 3.409 3.38 3.44 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 2.3618 0.6812 3215040 Ald1-H_001019 Cc1ncc(CO)c(/C=N/NC(=O)CCCCC(=O)NO)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F14 compound treatment -0.13 -0.156 -0.34 0.125 0.114 0.37 -0.25 -0.257831358249772 -0.792834665791061 -0.4373 -0.4662 3215044 Ald1-H_001021 ONC(=O)CCCCC(=O)N/N=C/c1ccc[nH]1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F15 compound treatment 0.091 0.0651 0.14 -0.111 -0.122 -0.4 0.5 0.492168641750228 1.51342475656848 0.7264 0.4625 3215046 Ald1-H_001022 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F16 compound treatment 0.16 0.134 0.29 0.333 0.322 1.05 0.25 0.242168641750228 0.744671615781968 1.2018 0.9121 3215048 Ald1-H_001023 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N2CCCC2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F17 mock treatment -0.074 -0.0999 -0.22 0.125 0.114 0.37 -0.111 -0.118831358249772 -0.365407919513759 -0.1208 -0.2141 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F18 mock treatment 0.182 0.156 0.34 0.125 0.114 0.37 0.125 0.117168641750228 0.36029504538871 0.6168 0.9992 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F19 compound treatment 0.042 0.0161 0.03 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.2486 -0.561 3215050 Ald1-H_001024 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F20 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4249 -0.7682 3215052 Ald1-H_001025 ONC(=O)CCCCC(=O)N/N=C/c1ccccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F21 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.4784 -0.8625 3215054 Ald1-H_001026 CCCCCCC/C=N/NC(=O)CCCCCCC(=O)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F22 compound treatment 0.083 0.0571 0.12 -0.222 -0.233 -0.76 0.444 0.436168641750228 1.3412240530323 0.4086 0.2645 3215056 Ald1-H_001027 CCCCCCC/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 F24 compound treatment 0.038 0.0121 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1894 0.5773 3215060 Ald1-H_001029 ONC(=O)CCCCC(=O)N/N=C/c1nccs1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G03 mock treatment 0.037 0.0111 0.02 0.0 -0.0107 -0.03 -0.333 -0.340831358249772 -1.04806070853218 -0.6114 -0.5829 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G04 mock treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3915 0.8579 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G05 compound treatment 1.167 1.14 2.28 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 1.2925 0.5547 3215066 Ald1-H_001032 ONC(=O)CCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G06 compound treatment -0.208 -0.234 -0.5 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5222 -0.8371 3215068 Ald1-H_001033 COC(=O)CCCCCCC(=O)N/N=C/c1cccnc1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G07 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1673 0.58 3215070 Ald1-H_001034 ONC(=O)CCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G08 compound treatment -0.125 -0.151 -0.33 -0.091 -0.102 -0.33 -0.2 -0.207831358249772 -0.639084037633758 -0.7477 -0.9468 3215072 Ald1-H_001035 COC(=O)CCCCCCC(=O)N/N=C/C=C/c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G09 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.4735 0.7582 3215074 Ald1-H_001036 C[C@H](CCC=C(C)C)C/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G10 compound treatment -0.333 -0.359 -0.77 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.4807 -0.6203 3215076 Ald1-H_001037 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](C)CCC=C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G12 compound treatment 0.217 0.191 0.41 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.4122 0.7838 3215079 Ald1-H_001039 COC(=O)CCCCCCC(=O)N/N=C/C[C@@H](C)CCC=C(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G15 compound treatment -0.2 -0.226 -0.49 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.5122 -0.8398 3215084 Ald1-H_001042 ONC(=O)CCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G16 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3219 -0.7671 3215086 Ald1-H_001043 COC(=O)CCCCCCC(=O)N/N=C/C1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G17 compound treatment 0.125 0.0991 0.21 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 0.0585 0.1102 3215088 Ald1-H_001044 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G18 compound treatment 0.115 0.0891 0.19 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.2965 0.37 3215090 Ald1-H_001045 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G19 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2438 -0.7211 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G20 mock treatment -0.12 -0.146 -0.31 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.0072 -0.016 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G21 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3215092 Ald1-H_001046 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1113 0.3825 3215094 Ald1-H_001047 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 G24 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.4087 0.5309 3215098 Ald1-H_001049 CCCCN(CCCC)c1ccc(/C=N/NC(=O)CCCCCCC(=O)OC)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H03 mock treatment 0.083 0.0571 0.12 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.6757 0.8602 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H04 mock treatment -0.037 -0.0629 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1123 -0.7901 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H05 compound treatment -0.31 -0.336 -0.72 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.2437 -0.3067 3215104 Ald1-H_001052 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H06 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.067 -0.0748313582497721 -0.230107366735333 -0.34 -0.7406 3215106 Ald1-H_001053 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)C(F)(F)F 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H07 compound treatment 0.167 0.141 0.3 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.547 0.9996 3215108 Ald1-H_001054 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H08 compound treatment 0.25 0.224 0.48 0.1 0.0893 0.29 -0.182 -0.189831358249772 -0.583733811497129 0.1095 0.135 3215110 Ald1-H_001055 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H09 compound treatment 0.0 -0.0259 -0.06 0.6 0.589 1.92 0.2 0.192168641750228 0.590920987624665 1.415 0.7055 3215112 Ald1-H_001056 COC(=O)CCCCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H10 compound treatment -0.16 -0.186 -0.4 -0.182 -0.193 -0.63 0.333 0.325168641750228 0.99989765852309 -0.0158 -0.0127 3215114 Ald1-H_001057 ONC(=O)CCCCC(=O)N/N=C/c1c(O)cc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H12 compound treatment 0.179 0.153 0.33 0.0 -0.0107 -0.03 0.091 0.0831686417502279 0.255744618241744 0.3181 0.7594 3215118 Ald1-H_001059 COc1cc(OC)c(/C=N/NC(=O)CCCCC(=O)NO)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H15 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 3215124 Ald1-H_001062 COC(=O)CCCCCCC(=O)N/N=C/C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H16 compound treatment -0.25 -0.276 -0.59 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3774 -0.6328 3215126 Ald1-H_001063 CC(C)(C)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H17 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.2881 -0.6965 3215128 Ald1-H_001064 COC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H18 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0371 0.2851 3215130 Ald1-H_001065 CC1=C(C/C=N/NC(=O)CCCCC(=O)NO)C(C)(C)CCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H19 mock treatment 0.087 0.0611 0.13 -0.25 -0.261 -0.85 -0.2 -0.207831358249772 -0.639084037633758 -0.7823 -0.7314 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H20 mock treatment 0.043 0.0171 0.04 -0.044 -0.0547 -0.18 0.1 0.0921686417502279 0.283419731310059 0.0822 0.2444 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H21 compound treatment 0.077 0.0511 0.11 0.3 0.289 0.94 0.083 0.0751686417502279 0.231144517736576 0.7401 0.7592 3215132 Ald1-H_001066 COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1OCC(=O)N 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H22 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.273 -0.280831358249772 -0.863559954743421 -0.5509 -0.6361 3215134 Ald1-H_001067 NC(=O)COc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 H24 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.118 -0.125831358249772 -0.386933007455782 -0.4313 -0.8511 3215138 Ald1-H_001069 NC(=O)COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I02 compound treatment 0.043 0.0171 0.04 -0.1 -0.111 -0.36 -0.25 -0.257831358249772 -0.792834665791061 -0.6442 -0.7393 3215142 Ald1-H_001071 COC(=O)CCCCCCC(=O)N/N=C/c1c(Cl)cc(OC)c(OC)c1Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I03 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1198 -0.775 3215144 Ald1-H_001072 ONC(=O)CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I04 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.8 0.792168641750228 2.4359285255123 1.0457 0.4094 3215146 Ald1-H_001073 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I05 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I06 mock treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1583 -0.2913 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I07 compound treatment -0.136 -0.162 -0.35 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2355 -0.6697 3215148 Ald1-H_001074 ONC(=O)CCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I08 compound treatment 0.182 0.156 0.34 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5154 0.7569 3215150 Ald1-H_001075 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I09 compound treatment -0.034 -0.0599 -0.13 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.3477 -0.425 3215152 Ald1-H_001076 CCN(CC)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I12 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.014 -0.2554 3215158 Ald1-H_001079 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2OCCc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I14 compound treatment -0.182 -0.208 -0.45 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.5011 -0.8375 3215162 Ald1-H_001081 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 3215164 Ald1-H_001082 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I16 compound treatment 0.217 0.191 0.41 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 0.0091 0.0097 3215166 Ald1-H_001083 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I17 compound treatment 0.217 0.191 0.41 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6206 0.7743 3215168 Ald1-H_001084 ONC(=O)CCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I18 compound treatment 0.08 0.0541 0.12 0.125 0.114 0.37 0.375 0.367168641750228 1.12904818617522 0.9337 0.7818 3215170 Ald1-H_001085 COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I19 compound treatment -0.194 -0.22 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3077 -0.6464 3215172 Ald1-H_001086 ONC(=O)CCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I20 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3363 -0.6401 3215174 Ald1-H_001087 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I21 mock treatment 0.179 0.153 0.33 -0.127 -0.138 -0.45 0.1 0.0921686417502279 0.283419731310059 0.0957 0.1534 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 I24 compound treatment 0.167 0.141 0.3 -0.125 -0.136 -0.44 -0.091 -0.0988313582497721 -0.303907668250838 -0.2545 -0.4133 3215178 Ald1-H_001089 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J02 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4302 -0.8389 3215181 Ald1-H_001091 ONC(=O)CCCCC(=O)NN=C1CCCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J03 compound treatment 0.143 0.117 0.25 -0.25 -0.261 -0.85 -0.125 -0.132831358249772 -0.408458095397804 -0.5794 -0.5949 3215182 Ald1-H_001092 COC(=O)CCCCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J04 compound treatment 0.045 0.0191 0.04 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.42 0.8612 3215183 Ald1-H_001093 ONC(=O)CCCCC(=O)NN=C1CCCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J05 mock treatment -0.261 -0.287 -0.62 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.1692 -0.236 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J06 mock treatment -0.136 -0.162 -0.35 -0.333 -0.344 -1.12 0.125 0.117168641750228 0.36029504538871 -0.6386 -0.5214 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J07 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 -0.111 -0.118831358249772 -0.365407919513759 -0.4979 -0.8652 3215184 Ald1-H_001094 COC(=O)CCCCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J08 compound treatment -0.208 -0.234 -0.5 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0905 -0.1443 3215185 Ald1-H_001095 ONC(=O)CCCCC(=O)NN=C1CCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J09 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2973 -0.8144 3214825 Ald1-H_001096 COC(=O)CCCCCCC(=O)NN 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J10 compound treatment -0.024 -0.0499 -0.11 0.125 0.114 0.37 0.3 0.292168641750228 0.898422243939271 0.6711 0.6861 3214824 Ald1-H_001097 NNC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J12 compound treatment -0.083 -0.109 -0.23 0.222 0.211 0.69 0.444 0.436168641750228 1.3412240530323 1.0354 0.6789 3215188 Ald1-H_001099 COc1cc(Br)c(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J14 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 -0.125 -0.132831358249772 -0.408458095397804 0.1811 0.2057 3215192 Ald1-H_001101 ONC(=O)CCCCC(=O)N/N=C/CCC1CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J15 compound treatment -0.261 -0.287 -0.62 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.0392 0.0498 3215194 Ald1-H_001102 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J16 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 0.1808 0.226 3215196 Ald1-H_001103 ONC(=O)CCCCC(=O)N/N=C/c1ccc(cc1)N(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J17 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.2935 -0.3431 3215198 Ald1-H_001104 COC(=O)CCCCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J18 compound treatment 0.121 0.0951 0.2 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0844 0.4033 3215200 Ald1-H_001105 ONC(=O)CCCCC(=O)N/N=C/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J19 compound treatment 0.045 0.0191 0.04 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.4405 -0.7727 3214825 Ald1-H_001106 COC(=O)CCCCCCC(=O)NN 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J20 compound treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.3009 -0.6757 3214824 Ald1-H_001107 NNC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J21 mock treatment -0.25 -0.276 -0.59 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.612 -0.826 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J22 mock treatment 0.261 0.235 0.51 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.8874 0.9748 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 J24 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.1836 0.3282 3214824 Ald1-H_001109 NNC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K03 compound treatment 0.037 0.0111 0.02 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4369 -0.577 3215206 Ald1-H_001112 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K04 compound treatment 0.043 0.0171 0.04 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.3881 -0.5655 3215208 Ald1-H_001113 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K05 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.081 0.232 3215210 Ald1-H_001114 COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K06 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3215212 Ald1-H_001115 COC(=O)CCCCCCC(=O)N/N=C/c1c(OC)cc(O)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K07 mock treatment -0.04 -0.0659 -0.14 -0.333 -0.344 -1.12 -0.4 -0.407831358249772 -1.25408655026297 -1.4512 -0.8609 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K08 mock treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.003 0.008 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K09 compound treatment -0.042 -0.0679 -0.15 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.4678 -0.9484 3215214 Ald1-H_001116 CC1(C)COC(CCC/C=N/NC(=O)CCCCC(=O)NO)OC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K10 compound treatment 0.136 0.11 0.24 0.222 0.211 0.69 0.091 0.0831686417502279 0.255744618241744 0.6813 0.8842 3215216 Ald1-H_001117 COC(=O)CCCCCCC(=O)N/N=C/CCCC1OCC(C)(C)CO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K12 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.3711 0.4484 3215220 Ald1-H_001119 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Sc2nnc(C)n2C)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K15 mock treatment -0.125 -0.151 -0.33 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.1629 0.3021 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K16 mock treatment -0.096 -0.122 -0.26 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1857 -0.6975 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K17 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3215226 Ald1-H_001122 CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K18 compound treatment -0.217 -0.243 -0.52 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.1393 -0.2271 3215228 Ald1-H_001123 COC(=O)CCCCCCC(=O)N/N=C/CNC(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K19 compound treatment 0.24 0.214 0.46 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2325 0.5017 3215230 Ald1-H_001124 ONC(=O)CCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K20 compound treatment -0.208 -0.234 -0.5 0.222 0.211 0.69 -0.214 -0.221831358249772 -0.682134213517803 -0.2884 -0.2642 3215232 Ald1-H_001125 COC(=O)CCCCCCC(=O)N/N=C/c1ccc-2c(Cc3ccccc32)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K21 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2936 -0.8099 3215234 Ald1-H_001126 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K22 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 -0.2 -0.207831358249772 -0.639084037633758 -0.8288 -0.973 3215236 Ald1-H_001127 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 K24 mock treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1145 -0.3403 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L03 compound treatment -0.071 -0.0969 -0.21 0.3 0.289 0.94 0.0 -0.0078313582497721 -0.0240815250045467 0.4085 0.4238 3215242 Ald1-H_001130 COC(=O)CCCCCCC(=O)N/N=C/C[C@H](O)[C@H](O)[C@@H](C)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L04 compound treatment -0.115 -0.141 -0.3 -0.222 -0.233 -0.76 -0.25 -0.257831358249772 -0.792834665791061 -1.0699 -0.9409 3215244 Ald1-H_001131 C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L05 compound treatment -0.04 -0.0659 -0.14 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3244 -0.7704 3215246 Ald1-H_001132 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L06 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.778 0.770168641750228 2.36827824912309 1.4183 0.598 3215248 Ald1-H_001133 OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L07 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.4604 -0.6486 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L08 mock treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.4444 0.7062 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L09 compound treatment -0.04 -0.0659 -0.14 -0.182 -0.193 -0.63 -0.1 -0.107831358249772 -0.331582781319152 -0.6352 -0.8787 3215250 Ald1-H_001134 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L10 compound treatment -0.103 -0.129 -0.28 0.0 -0.0107 -0.03 -0.083 -0.0908313582497721 -0.27930756774567 -0.3418 -0.864 3215251 Ald1-H_001135 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L12 compound treatment -0.077 -0.103 -0.22 -0.1 -0.111 -0.36 0.182 0.174168641750228 0.535570761488036 -0.0267 -0.0391 3215253 Ald1-H_001137 OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L15 mock treatment 0.154 0.128 0.28 -0.091 -0.102 -0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.2424 -0.4292 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L16 mock treatment -0.08 -0.106 -0.23 -0.1 -0.111 -0.36 0.1 0.0921686417502279 0.283419731310059 -0.176 -0.3438 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.25 0.242168641750228 0.744671615781968 0.278 0.3566 3215258 Ald1-H_001140 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L18 compound treatment 0.096 0.0701 0.15 -0.071 -0.0817 -0.27 -0.125 -0.132831358249772 -0.408458095397804 -0.3019 -0.5919 3215260 Ald1-H_001141 ONC(=O)CCCCC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L19 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1919 0.5843 3215262 Ald1-H_001142 COC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L20 compound treatment 0.087 0.0611 0.13 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.3333 -0.4777 3215264 Ald1-H_001143 ONC(=O)CCCCC(=O)N/N=C/c1cc[n+]([O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L21 compound treatment -0.038 -0.0639 -0.14 0.1 0.0893 0.29 0.2 0.192168641750228 0.590920987624665 0.4292 0.6381 3215266 Ald1-H_001144 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L22 compound treatment 0.125 0.0991 0.21 0.091 0.0803 0.26 0.167 0.159168641750228 0.489445573040845 0.5566 0.9364 3215268 Ald1-H_001145 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2n1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 L24 mock treatment -0.154 -0.18 -0.39 -0.1 -0.111 -0.36 -0.091 -0.0988313582497721 -0.303907668250838 -0.6072 -0.9951 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M02 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1919 0.5843 3215272 Ald1-H_001147 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M03 compound treatment -0.091 -0.117 -0.25 -0.111 -0.122 -0.4 0.25 0.242168641750228 0.744671615781968 0.056 0.0636 3215274 Ald1-H_001148 ONC(=O)CCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M04 compound treatment -0.091 -0.117 -0.25 -0.1 -0.111 -0.36 -0.111 -0.118831358249772 -0.365407919513759 -0.5643 -0.9874 3215276 Ald1-H_001149 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(F)c(Oc2ccccc2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M05 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.4362 0.6486 3215278 Ald1-H_001150 ONC(=O)CCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M06 compound treatment 0.088 0.0621 0.13 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2517 0.7122 3215280 Ald1-H_001151 COC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M07 compound treatment 0.125 0.0991 0.21 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1077 -0.2536 3215282 Ald1-H_001152 ONC(=O)CCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M08 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.097 -0.1981 3215284 Ald1-H_001153 COC(=O)CCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M09 mock treatment -0.173 -0.199 -0.43 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.104 -0.2019 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M12 compound treatment -0.16 -0.186 -0.4 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.5045 -0.5595 3215288 Ald1-H_001155 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(NC(=O)OC(C)(C)C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M14 mock treatment 0.0 -0.0259 -0.06 -0.053 -0.0637 -0.21 -0.125 -0.132831358249772 -0.408458095397804 -0.3876 -0.8403 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M15 compound treatment -0.031 -0.0569 -0.12 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3267 -0.7635 3215290 Ald1-H_001156 ONC(=O)CCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M16 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3215292 Ald1-H_001157 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(c1)B(O)O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M17 compound treatment 0.227 0.201 0.43 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.008 0.0136 3215294 Ald1-H_001158 ONC(=O)CCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M18 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.5748 0.5742 3215296 Ald1-H_001159 COC(=O)CCCCCCC(=O)N/N=C/c1ccco1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M19 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0164 -0.3162 3215298 Ald1-H_001160 ONC(=O)CCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M20 compound treatment 0.167 0.141 0.3 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.9134 0.9556 3215300 Ald1-H_001161 COC(=O)CCCCCCC(=O)N/N=C/c1ccoc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M21 compound treatment -0.062 -0.0879 -0.19 0.0 -0.0107 -0.03 -0.2 -0.207831358249772 -0.639084037633758 -0.4985 -0.7468 3215302 Ald1-H_001162 ONC(=O)CCCCC(=O)N/N=C/c1cccc(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 M24 compound treatment -0.054 -0.0799 -0.17 0.25 0.239 0.78 0.083 0.0751686417502279 0.231144517736576 0.4832 0.5823 3215308 Ald1-H_001165 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N02 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.5047 -0.8485 3215312 Ald1-H_001167 Cc1ccccc1/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N03 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 -0.25 -0.257831358249772 -0.792834665791061 -0.6657 -0.7761 3215314 Ald1-H_001168 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N04 compound treatment 0.038 0.0121 0.03 -0.125 -0.136 -0.44 -0.125 -0.132831358249772 -0.408458095397804 -0.4755 -0.7902 3215316 Ald1-H_001169 COc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N05 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.2607 0.483 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N06 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0258 0.0494 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N07 compound treatment 0.045 0.0191 0.04 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.459 0.5889 3215322 Ald1-H_001172 COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N08 compound treatment 0.095 0.0691 0.15 0.0 -0.0107 -0.03 -0.3 -0.307831358249772 -0.946585293948364 -0.4806 -0.5012 3215323 Ald1-H_001173 OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N09 mock treatment -0.136 -0.162 -0.35 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.2337 0.274 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N10 mock treatment 0.0 -0.0259 -0.06 -0.125 -0.136 -0.44 0.1 0.0921686417502279 0.283419731310059 -0.1233 -0.2339 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N12 compound treatment 0.038 0.0121 0.03 -0.125 -0.136 -0.44 0.444 0.436168641750228 1.3412240530323 0.5347 0.3787 3215326 Ald1-H_001175 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N14 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N15 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1135 -0.7874 3215328 Ald1-H_001176 CCOc1cccc(/C=N/NC(=O)CCCCCCC(=O)OC)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N16 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3215330 Ald1-H_001177 CCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1OCC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N17 compound treatment -0.152 -0.178 -0.38 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0584 -0.1169 3215332 Ald1-H_001178 COC(=O)CCCCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N18 compound treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4217 0.4103 3215334 Ald1-H_001179 ONC(=O)CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N19 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3215336 Ald1-H_001180 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(cc1)N(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N20 compound treatment 0.227 0.201 0.43 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.4509 0.7891 3215338 Ald1-H_001181 CN(C)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N21 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.1785 0.2443 3215340 Ald1-H_001182 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N22 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3215342 Ald1-H_001183 CCn1c2ccccc2c3cc(/C=N/NC(=O)CCCCC(=O)NO)ccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 N24 compound treatment -0.092 -0.118 -0.25 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 -0.0032 -0.0084 3215346 Ald1-H_001185 ONC(=O)CCCCC(=O)N/N=C/c1ccc(c(F)c1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O03 compound treatment 0.042 0.0161 0.03 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.1737 0.5921 3215352 Ald1-H_001188 OCCOc1cccc(/C=N/NC(=O)CCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O04 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.047 0.3211 3215354 Ald1-H_001189 COC(=O)CCCCCCC(=O)N/N=C/c1cccc(OCCO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O05 compound treatment 0.154 0.128 0.28 0.222 0.211 0.69 -0.111 -0.118831358249772 -0.365407919513759 0.3451 0.4179 3215356 Ald1-H_001190 OCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O06 compound treatment 0.259 0.233 0.5 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.4532 0.7614 3215358 Ald1-H_001191 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O07 compound treatment -0.045 -0.0709 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2945 0.4181 3215360 Ald1-H_001192 COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)c(O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O08 compound treatment 0.391 0.365 0.79 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.6081 0.7246 3215362 Ald1-H_001193 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OC)cc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O09 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.182 0.174168641750228 0.535570761488036 0.0012 0.0018 3215364 Ald1-H_001194 COc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O10 compound treatment 0.045 0.0191 0.04 0.0 -0.0107 -0.03 -0.091 -0.0988313582497721 -0.303907668250838 -0.1718 -0.5566 3215366 Ald1-H_001195 COC(=O)CCCCCCC(=O)N/N=C/c1cc(OC)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O12 mock treatment 0.208 0.182 0.39 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 0.34 0.7443 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O15 compound treatment -0.132 -0.158 -0.34 -0.1 -0.111 -0.36 0.125 0.117168641750228 0.36029504538871 -0.1963 -0.3205 3215372 Ald1-H_001198 Cc1ccc(O)c(/C=N/NC(=O)CCCCC(=O)NO)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O16 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 3215374 Ald1-H_001199 COC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O17 compound treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 0.1196 0.1552 3215376 Ald1-H_001200 OCc1ccc(/C=N/NC(=O)CCCCC(=O)NO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O18 compound treatment -0.077 -0.103 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1621 -0.7174 3215378 Ald1-H_001201 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(CO)o1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O19 compound treatment -0.042 -0.0679 -0.15 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5352 -0.6943 3215380 Ald1-H_001202 ONC(=O)CCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O20 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 -0.031 -0.0388313582497721 -0.119406914462075 0.0871 0.2475 3215382 Ald1-H_001203 COC(=O)CCCCCCC(=O)N/N=C/c1ccc2ccccc2c1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O21 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0662 -0.945 3215384 Ald1-H_001204 ONC(=O)CCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O22 compound treatment 0.636 0.61 1.32 1.375 1.36 3.76 2.1 2.09216864175023 4.23448939298243 5.3765 0.9245 3215386 Ald1-H_001205 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(o1)c2cccc(Cl)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 O24 compound treatment 0.0 -0.0259 -0.06 -0.154 -0.165 -0.54 -0.091 -0.0988313582497721 -0.303907668250838 -0.5168 -0.8361 3215390 Ald1-H_001207 COC(=O)CCCCCCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P03 compound treatment 0.032 0.00606 0.01 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1707 0.5343 3215396 Ald1-H_001210 COC(=O)CCCCCCC(=O)N/N=C/c1cn(C)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P04 compound treatment -0.083 -0.109 -0.23 0.2 0.189 0.62 0.222 0.214168641750228 0.658571264013878 0.6 0.6441 3215398 Ald1-H_001211 Cn1cc(/C=N/NC(=O)CCCCC(=O)NO)c2ccccc12 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P05 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0948 0.2672 3215400 Ald1-H_001212 COC(=O)CCCCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P06 compound treatment 0.04 0.0141 0.03 -0.087 -0.0977 -0.32 0.0 -0.0078313582497721 -0.0240815250045467 -0.1797 -0.5619 3215402 Ald1-H_001213 ONC(=O)CCCCC(=O)N/N=C/c1cn(Cc2ccccc2)c3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P07 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.2 0.192168641750228 0.590920987624665 0.7553 0.833 3215404 Ald1-H_001214 COC(=O)CCCCCCC(=O)N/N=C/C1=CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P08 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.083 0.0751686417502279 0.231144517736576 -0.118 -0.2543 3215406 Ald1-H_001215 ONC(=O)CCCCC(=O)N/N=C/C1=CCCCC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P09 compound treatment -0.074 -0.0999 -0.22 0.1 0.0893 0.29 -0.061 -0.0688313582497721 -0.211657291356456 -0.0789 -0.1884 3215408 Ald1-H_001216 COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P10 compound treatment -0.036 -0.0619 -0.13 -0.182 -0.193 -0.63 0.083 0.0751686417502279 0.231144517736576 -0.3053 -0.4484 3215409 Ald1-H_001217 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)CCCCC(=O)NO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P12 mock treatment -0.172 -0.198 -0.43 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.468 -0.8377 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P15 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.125 -0.132831358249772 -0.408458095397804 -0.1004 -0.1992 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P16 compound treatment 0.036 0.0101 0.02 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.1922 -0.5788 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P17 compound treatment -0.138 -0.164 -0.35 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4463 -0.8406 3215418 Ald1-H_001222 COC(=O)CCCCCCC(=O)N/N=C(\C)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P18 compound treatment 0.083 0.0571 0.12 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.259 0.6775 3215420 Ald1-H_001223 C/C(=N\NC(=O)CCCCC(=O)NO)/C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P19 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.4897 -0.9407 3215422 Ald1-H_001224 COC(=O)CCCCCCC(=O)N/N=C/c1ccc(OCCCN(C)C)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P20 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 0.5 0.492168641750228 1.51342475656848 0.6783 0.4393 3215424 Ald1-H_001225 CN(C)CCCOc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P21 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 0.182 0.174168641750228 0.535570761488036 0.4446 0.7267 3215426 Ald1-H_001226 CCOc1cc(/C=N/NC(=O)CCCCCCC(=O)OC)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P22 compound treatment 0.037 0.0111 0.02 0.182 0.171 0.56 -0.167 -0.174831358249772 -0.537608623049938 0.025 0.0322 3215428 Ald1-H_001227 CCOc1cc(/C=N/NC(=O)CCCCC(=O)NO)ccc1O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2134 P24 compound treatment 0.148 0.122 0.26 0.133 0.122 0.4 0.545 0.537168641750228 1.65180032191005 1.3352 0.7766 3215432 Ald1-H_001229 CN(CCO)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A02 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A03 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0338 0.083 3561843 PK04_181003 OC1CCC(CC1)N2C(C(=O)N(CC=C)c3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A04 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2857 0.5968 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A05 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 0.125 0.117168641750228 0.36029504538871 0.3167 0.627 3561844 PK04_181005 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccco4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A06 compound treatment 0.0 -0.0259 -0.06 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.3505 0.5081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A07 compound treatment -0.107 -0.133 -0.29 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0089 0.0206 3561847 PK04_181007 Cc1cccc2OC(CC(=O)c12)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A08 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.4367 0.5674 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A09 compound treatment -0.042 -0.0679 -0.15 0.667 0.656 2.13 -0.1 -0.107831358249772 -0.331582781319152 0.9559 0.4417 3561850 PK04_181009 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.067 0.0591686417502279 0.181944316726239 0.0527 0.2725 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A14 mock treatment -0.13 -0.156 -0.34 0.222 0.211 0.69 -0.125 -0.132831358249772 -0.408458095397804 -0.0333 -0.0384 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A15 compound treatment -0.054 -0.0799 -0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1334 -0.752 3561850 PK04_181013 O=C(Cc1ccccc1)N(Cc2ccccc2)C(C(=O)NCc3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A16 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0773 0.2196 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A17 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3168 -0.8 3561858 PK04_181015 COc1ccc(CNC(=O)OCC2c3ccccc3-c4ccccc24)cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A18 compound treatment -0.097 -0.123 -0.27 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0101 0.0243 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A19 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1022 -0.2009 3561859 PK04_181017 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4cc(OC)cc(OC)c4)C(=O)C13)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A20 compound treatment 0.292 0.266 0.57 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 0.0889 0.1275 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A21 compound treatment 0.08 0.0541 0.12 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0333 0.269 3561861 PK04_181019 CCOC(=O)C1C2OC3(C=C2)C(N(Cc4ccccc4)C(=O)C13)C(=O)NCc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 A24 compound treatment 0.083 0.0571 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.1713 -0.4127 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B02 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 1008566 PK04_181024 Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B03 compound treatment 0.13 0.104 0.22 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3039 0.7663 3561868 PK04_181025 CC(C)(C)OC(=O)OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B04 compound treatment 0.043 0.0171 0.04 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.2075 -0.2474 3561869 PK04_181026 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)[Se]c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B05 compound treatment 0.25 0.224 0.48 0.25 0.239 0.78 0.625 0.617168641750228 1.89780132696174 1.8238 0.8655 3561870 PK04_181027 OC(CC1CO1)c2ccc(cc2)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B06 compound treatment 0.227 0.201 0.43 -0.091 -0.102 -0.33 0.333 0.325168641750228 0.99989765852309 0.6367 0.5591 3561871 PK04_181028 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B07 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1557 0.4251 3561872 PK04_181029 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccc(cc4)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B08 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3561873 PK04_181030 CC(C)CC1CC(=O)C=C(Cl)N1C(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B09 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.4225 0.7529 3561874 PK04_181031 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B10 compound treatment 0.045 0.0191 0.04 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.2878 0.2873 3561875 PK04_181032 COC(=O)C1=C(Cl)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B12 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5736 -0.8257 3561877 PK04_181034 COC(=O)C1=C(OC)N(C(CC(C)C)CC1=O)C(=O)OC(C)(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B14 mock treatment 0.077 0.0511 0.11 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.1923 -0.4531 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B15 compound treatment 0.087 0.0611 0.13 -0.111 -0.122 -0.4 -0.25 -0.257831358249772 -0.792834665791061 -0.6101 -0.6811 3561878 PK04_181035 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2CC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)OC(O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B16 compound treatment -0.24 -0.266 -0.57 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 -0.3514 -0.4481 3561879 PK04_181036 CC(C)CC1CC(=O)C(=C(Cl)N1C(=O)OC(C)(C)C)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B17 compound treatment -0.08 -0.106 -0.23 0.125 0.114 0.37 0.222 0.214168641750228 0.658571264013878 0.463 0.586 3561880 PK04_181037 OC(CC1CO1)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B18 compound treatment -0.091 -0.117 -0.25 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1795 -0.7022 3561881 PK04_181038 CC(C)(C)OC(=O)NCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B19 compound treatment -0.091 -0.117 -0.25 -0.5 -0.511 -1.66 0.125 0.117168641750228 0.36029504538871 -0.8961 -0.5217 3561882 PK04_181039 CN(CC(O)CC(O)c1ccccc1)Cc2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B20 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3561883 PK04_181040 COc1ccc(CN(C(=C)C=C)S(=O)(=O)c2ccc(Br)cc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B21 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.3459 0.7349 3561884 PK04_181041 OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccc(cc6)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B22 compound treatment 0.087 0.0611 0.13 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2767 0.7004 3561885 PK04_181042 COc1ccc(CNS(=O)(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 B24 compound treatment 0.233 0.207 0.45 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.2238 0.4991 3561887 PK04_181044 Brc1ccc(cc1)S(=O)(=O)N2C[C@H]2C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C03 compound treatment -0.125 -0.151 -0.33 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2218 -0.676 3561892 PK04_181047 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C04 compound treatment 0.136 0.11 0.24 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.7168 0.9038 2065568 PK04_181048 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C05 compound treatment 0.522 0.496 1.07 0.333 0.322 1.05 0.0 -0.0078313582497721 -0.0240815250045467 1.2085 0.8071 3561893 PK04_181049 OCCCCCCN1C(C(=O)N(CC=C)Cc2ccccc2)C3(OC4C=C3)C(C4C(=O)OCC=C)C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C06 compound treatment 0.174 0.148 0.32 0.111 0.1 0.33 -0.444 -0.451831358249772 -1.3893871030414 -0.4296 -0.2937 2065566 PK04_181050 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C07 compound treatment -0.148 -0.174 -0.37 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.428 -0.8529 3561894 PK04_181051 CCOC(=O)C1C2OC3(C=C2)C(N(C4CCC(O)CC4)C(=O)C13)C(=O)N(CC=C)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C08 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.3396 -0.5799 2065605 PK04_181052 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2cccs2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C09 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2504 0.7103 3561895 PK04_181053 O=C(Cc1ccccc1)OC(COCc2ccccc2)C(=O)NCc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C10 compound treatment -0.087 -0.113 -0.24 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.3889 0.542 2065603 PK04_181054 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3cccs3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C12 mock treatment 0.125 0.0991 0.21 0.125 0.114 0.37 0.091 0.0831686417502279 0.255744618241744 0.4855 0.9727 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C15 mock treatment -0.05 -0.0759 -0.16 -0.3 -0.311 -1.01 0.125 0.117168641750228 0.36029504538871 -0.4696 -0.4329 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C16 mock treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 -0.0185 -0.0413 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C17 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3927 0.8603 3561897 PK04_181057 OC1CCC(CC1)N2C(C(=O)NCc3ccccc3)C4(OC5C=C4)C(C5C(=O)OCC=C)C2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C18 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.5 0.492168641750228 1.51342475656848 0.875 0.5778 3057099 PK04_181058 O=C(NCc1ccccc1)C(OC(=O)c2ccccc2)c3ccco3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C19 compound treatment 0.154 0.128 0.28 -0.138 -0.149 -0.48 0.0 -0.0078313582497721 -0.0240815250045467 -0.1336 -0.2397 3561892 PK04_181059 CCOC(=O)C1C2OC3(C=C2)C(N(CCCCCCO)C(=O)C13)C(=O)N(CC=C)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C20 compound treatment 0.087 0.0611 0.13 -0.222 -0.233 -0.76 0.273 0.265168641750228 0.815396904734327 0.11 0.0982 3057100 PK04_181060 COc1ccc(NC(=O)C(OC(=O)c2ccccc2)c3ccco3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C21 compound treatment -0.217 -0.243 -0.52 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 -0.1486 -0.248 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C22 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.3 0.292168641750228 0.898422243939271 0.2498 0.2505 3176076 PK04_181062 CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 C24 compound treatment -0.174 -0.2 -0.43 0.375 0.364 1.18 0.3 0.292168641750228 0.898422243939271 0.9537 0.6161 2065566 PK04_181064 CCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D03 compound treatment 0.0 -0.0259 -0.06 0.091 0.0803 0.26 -0.111 -0.118831358249772 -0.365407919513759 -0.0925 -0.2043 3561902 PK04_181067 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D04 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.12 0.154 3561903 PK04_181068 COc1ccc(CN(C(COC(=O)c2cccc(OC)c2O)C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D05 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.4302 -0.8389 3215593 PK04_181069 OCCSCC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D06 compound treatment -0.074 -0.0999 -0.22 0.222 0.211 0.69 0.125 0.117168641750228 0.36029504538871 0.4803 0.5965 3561904 PK04_181070 COC(=O)C1CC=C(CC1C(=O)OC)N(Cc2ccc(OC)cc2)S(=O)(=O)c3ccc(Br)cc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D07 compound treatment -0.08 -0.106 -0.23 0.2 0.189 0.62 0.091 0.0831686417502279 0.255744618241744 0.3712 0.5268 3561905 PK04_181071 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CN(C)Cc3ccccc3)CC(O2)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D08 compound treatment -0.2 -0.226 -0.49 -0.1 -0.111 -0.36 -0.25 -0.257831358249772 -0.792834665791061 -0.9467 -0.9489 3561906 PK04_181072 COc1ccc(CN([C@H](COC(=O)c2ccc(cc2)[N+](=O)[O-])C=C)S(=O)(=O)c3ccc(Br)cc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D09 compound treatment 0.231 0.205 0.44 0.1 0.0893 0.29 -0.167 -0.174831358249772 -0.537608623049938 0.1125 0.1492 3561908 PK04_181073 OC(CSc1nc2ccccc2o1)CC(O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D10 compound treatment 0.0 -0.0259 -0.06 0.3 0.289 0.94 0.091 0.0831686417502279 0.255744618241744 0.6584 0.6744 3561909 PK04_181074 Brc1ccc(cc1)N2C(CN(C2=O)S(=O)(=O)c3ccc(Br)cc3)C=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D12 mock treatment -0.036 -0.0619 -0.13 0.0 -0.0107 -0.03 -0.167 -0.174831358249772 -0.537608623049938 -0.4075 -0.7342 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D15 mock treatment -0.05 -0.0759 -0.16 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3255 -0.81 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D16 mock treatment -0.208 -0.234 -0.5 -0.2 -0.211 -0.68 0.111 0.103168641750228 0.317244869504666 -0.5035 -0.5546 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D17 compound treatment -0.038 -0.0639 -0.14 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.1443 -0.2854 3561913 PK04_181077 OC(=O)CCCCCCC(=O)NOCc1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D18 compound treatment -0.074 -0.0999 -0.22 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.4141 0.5711 3561914 PK04_181078 COc1ccc(CN(C2=CCC3C(C2)C(=O)N(C)C3=O)S(=O)(=O)c4ccc(Br)cc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D19 compound treatment -0.08 -0.106 -0.23 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.0219 0.0591 3561915 PK04_181079 OCc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D20 compound treatment 0.204 0.178 0.38 0.1 0.0893 0.29 0.0 -0.0078313582497721 -0.0240815250045467 0.3754 0.7789 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D21 compound treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1583 -0.7211 3561917 PK04_181081 O=Cc1ccc(NC(=O)CCCCCCC(=O)NOCc2ccccc2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D22 compound treatment 0.107 0.0811 0.17 0.3 0.289 0.94 0.455 0.447168641750228 1.37504919122691 1.4378 0.8583 3561918 PK04_181082 COCCCN(CC(O)CO)C[C@]1(O)CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 D24 compound treatment -0.111 -0.137 -0.3 0.3 0.289 0.94 -0.167 -0.174831358249772 -0.537608623049938 0.0622 0.0554 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E02 mock treatment -0.083 -0.109 -0.23 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5862 -0.7398 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E03 compound treatment -0.24 -0.266 -0.57 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.365 -0.6348 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E04 compound treatment -0.026 -0.0519 -0.11 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.1122 -0.2098 2065568 PK04_181086 CCCCCNC(=O)C(OC(=O)c1ccccc1)c2ccco2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E05 compound treatment 0.25 0.224 0.48 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.442 0.7635 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E06 compound treatment -0.154 -0.18 -0.39 -0.111 -0.122 -0.4 0.222 0.214168641750228 0.658571264013878 -0.0721 -0.0838 2065570 PK04_181088 O=C(NCc1ccccc1)C(COCc2ccccc2)OC(=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E07 compound treatment -0.074 -0.0999 -0.22 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.0763 0.1773 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E08 compound treatment -0.115 -0.141 -0.3 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3869 -0.8577 2065572 PK04_181090 COc1ccc(NC(=O)C(COCc2ccccc2)OC(=O)c3ccccc3)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E09 mock treatment 0.2 0.174 0.38 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 0.652 0.7544 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E12 compound treatment -0.022 -0.0479 -0.1 -0.136 -0.147 -0.48 0.2 0.192168641750228 0.590920987624665 0.0062 0.0081 2065574 PK04_181092 CC(C)(C)NC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E14 compound treatment -0.087 -0.113 -0.24 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.3829 -0.8231 2065576 PK04_181094 CCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E15 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0061 -0.0124 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E16 compound treatment -0.042 -0.0679 -0.15 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.2846 0.2509 2065599 PK04_181096 CCCCCNC(=O)C(COCc1ccccc1)OC(=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E17 mock treatment -0.208 -0.234 -0.5 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.3138 -0.4464 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E18 mock treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.0221 0.0424 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E19 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.0835 0.2403 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E20 compound treatment -0.054 -0.0799 -0.17 0.25 0.239 0.78 -0.111 -0.118831358249772 -0.365407919513759 0.1387 0.1583 3561923 PK04_181098 CCCNC(=O)COc1ccc(C=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E21 compound treatment -0.333 -0.359 -0.77 -0.125 -0.136 -0.44 -0.1 -0.107831358249772 -0.331582781319152 -0.8929 -0.9394 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 E24 compound treatment -0.097 -0.123 -0.27 -0.111 -0.122 -0.4 -0.091 -0.0988313582497721 -0.303907668250838 -0.5569 -0.9858 3561925 PK04_181102 CCOC(=O)/C=C/c1ccccc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F02 mock treatment 0.047 0.0211 0.05 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.0213 -0.0406 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F03 compound treatment -0.16 -0.186 -0.4 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.057 -0.1102 3561927 PK04_181103 OC(CSc1nc(c(o1)c2ccccc2)c3ccccc3)CC(O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F04 compound treatment -0.061 -0.0869 -0.19 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5588 -0.7168 1366116 PK04_181104 Brc1ccc2ncnc(NCC=C)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F05 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.0474 0.1087 3561928 PK04_181105 CN(CC1CC(OC(O1)c2ccc(NC(=O)CCCCCCC(=O)O)cc2)c3ccccc3)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F06 compound treatment 0.143 0.117 0.25 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.5172 0.994 1945167 PK04_181106 C/C(=C/C(=O)c1ccc(Cl)cc1)/Nc2cccc(O)c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F07 compound treatment 0.04 0.0141 0.03 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.4152 0.8481 3561929 PK04_181107 OC(CSc1nc2ccccc2s1)CC(O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F08 compound treatment -0.043 -0.0689 -0.15 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.5139 -0.7107 1448632 PK04_181108 Nn1cnc2-c3ccccc3CC4(CCCC4)c2c1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F09 mock treatment -0.074 -0.0999 -0.22 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.3359 -0.8461 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F10 mock treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.1915 -0.5713 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F12 compound treatment -0.08 -0.106 -0.23 -0.111 -0.122 -0.4 -0.182 -0.189831358249772 -0.583733811497129 -0.6973 -0.9407 3561931 PK04_181110 [O-][N+](=O)c1ccccc1/C=C/c2ccncc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F14 compound treatment 0.071 0.0451 0.1 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2305 0.6756 1679359 PK04_181112 OC(=O)CCCN1C(=O)CSC1=S 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F15 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 -0.0522 -0.0946 1020755 PK04_181113 O=C(C[n+]1ccc2ccccc2c1)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F16 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 3561934 PK04_181114 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F17 mock treatment -0.103 -0.129 -0.28 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3821 -0.8393 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F18 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F19 compound treatment 0.125 0.0991 0.21 0.111 0.1 0.33 -0.048 -0.0558313582497721 -0.171682128035557 0.2125 0.4988 3561936 PK04_181115 Brc1c2OCOc2ccc1C[n+]3ccc4ccccc4c3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F20 compound treatment -0.167 -0.193 -0.42 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2741 -0.6556 3561937 PK04_181116 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2/C=C/c3ccncc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F21 compound treatment -0.038 -0.0639 -0.14 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.2911 -0.8068 3561939 PK04_181117 CC(C)(C)[Si](C)(C)Oc1ccc2cc[n+](Cc3ccccc3Br)cc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F22 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 1936946 PK04_181118 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 F24 compound treatment -0.048 -0.0739 -0.16 -0.111 -0.122 -0.4 0.091 0.0831686417502279 0.255744618241744 -0.1728 -0.3474 3561941 PK04_181120 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G03 mock treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.286 0.278168641750228 0.855372068055226 0.4415 0.5147 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G04 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G05 compound treatment 0.0 -0.0259 -0.06 -0.375 -0.386 -1.25 0.222 0.214168641750228 0.658571264013878 -0.376 -0.2653 PK04_181123 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G06 compound treatment 0.043 0.0171 0.04 -0.125 -0.136 -0.44 0.222 0.214168641750228 0.658571264013878 0.1468 0.185 3561944 PK04_181124 CC(C)(C)c1ccc(cc1)N2C(SCC2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G07 compound treatment -0.043 -0.0689 -0.15 -0.125 -0.136 -0.44 0.2 0.192168641750228 0.590920987624665 7.0E-4 9.0E-4 PK04_181125 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G08 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.2 -0.207831358249772 -0.639084037633758 -0.1867 -0.2518 3561945 PK04_181126 CCOC(=O)/C=C(\C)/c1ccccc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G09 compound treatment 0.182 0.156 0.34 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0743 -0.1338 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G10 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.4056 -0.8566 3561947 PK04_181128 CCOC(=O)/C=C/c1c(OC)cccc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G12 compound treatment -0.161 -0.187 -0.4 0.444 0.433 1.41 0.444 0.436168641750228 1.3412240530323 1.355 0.6821 3561949 PK04_181130 CCCNC(=O)Cc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2633 -0.7091 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G16 compound treatment 0.087 0.0611 0.13 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2504 0.7103 3561954 PK04_181134 COc1ccccc1/C=C/CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G17 compound treatment 0.03 0.00406 0.01 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1682 0.5268 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G18 compound treatment 0.087 0.0611 0.13 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0421 0.3042 3561958 PK04_181136 O=C1CS(=O)(=O)C(N1c2ccc(cc2)c3ccccc3)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G19 mock treatment -0.154 -0.18 -0.39 -0.25 -0.261 -0.85 -0.2 -0.207831358249772 -0.639084037633758 -1.0822 -0.9576 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G20 mock treatment 0.043 0.0171 0.04 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.419 0.855 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G21 compound treatment 0.045 0.0191 0.04 -0.2 -0.211 -0.68 0.846 0.838168641750228 2.57737910341702 1.1163 0.4186 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G22 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.1503 0.4669 3561961 PK04_181138 CC(C)(C)c1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 G24 compound treatment 0.029 0.00306 0.01 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.3249 0.5489 2093329 PK04_181140 COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H03 mock treatment -0.118 -0.144 -0.31 0.2 0.189 0.62 0.111 0.103168641750228 0.317244869504666 0.3594 0.4736 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H04 mock treatment 0.16 0.134 0.29 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.3413 0.7819 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H05 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3279 0.4954 3561965 PK04_181143 COc1cc2CC[N+](=Cc2cc1O[Si](C)(C)C(C)(C)C)Cc3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H06 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5362 0.7276 3561966 PK04_181144 COc1cccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(C4)C3)C5)C2=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H07 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 3561968 PK04_181145 COc1cc2CC[N+](=Cc2cc1OC)C(=O)c3ccccc3Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H08 compound treatment -0.16 -0.186 -0.4 -0.375 -0.386 -1.25 0.091 0.0831686417502279 0.255744618241744 -0.8077 -0.6023 3561969 PK04_181146 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3C4CC5CC(C4)CC3C5)C2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H09 compound treatment -0.08 -0.106 -0.23 -0.091 -0.102 -0.33 0.0 -0.0078313582497721 -0.0240815250045467 -0.3366 -0.8363 3561971 PK04_181147 Oc1ccc2CCN(Cc3ccccc3Br)C(C=C)c2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H10 compound treatment 0.037 0.0111 0.02 -0.111 -0.122 -0.4 0.1 0.0921686417502279 0.283419731310059 -0.051 -0.1046 3561972 PK04_181148 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NC3(CC4CC5CC(O)(C4)C3)C5)C2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H12 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 3561975 PK04_181150 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)NCC3(CC4CC5CC(C4)C3)C5)C2=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H15 compound treatment 0.409 0.383 0.83 0.1 0.0893 0.29 0.222 0.214168641750228 0.658571264013878 1.0247 0.9354 1003512 PK04_181153 C[n+]1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H16 compound treatment 0.091 0.0651 0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.15 -0.3818 3561980 PK04_181154 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H17 compound treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3629 -0.8394 1032420 PK04_181155 C(c1ccccc1)[n+]2ccc3ccccc3c2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H18 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.2098 -0.5687 3561982 PK04_181156 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@@H]2C(=O)[C@@]43CO4)I 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H19 mock treatment 0.115 0.0891 0.19 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.1202 -0.2901 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H20 mock treatment -0.109 -0.135 -0.29 0.1 0.0893 0.29 0.1 0.0921686417502279 0.283419731310059 0.1633 0.3271 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H21 compound treatment 0.0 -0.0259 -0.06 -0.152 -0.163 -0.53 -0.1 -0.107831358249772 -0.331582781319152 -0.5291 -0.8442 3561984 PK04_181157 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H22 compound treatment -0.226 -0.252 -0.54 0.111 0.1 0.33 -0.182 -0.189831358249772 -0.583733811497129 -0.4623 -0.5366 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 H24 compound treatment 0.091 0.0651 0.14 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2817 0.7077 3561988 PK04_181160 CC1(C)C[C@H]2C[C@H]3C(=C[C@]2(CO1)C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I02 compound treatment 0.273 0.247 0.53 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 0.26 0.3484 3561990 PK04_181162 CCCNC(=O)Cc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I03 compound treatment -0.083 -0.109 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0388 0.0964 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I04 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 -0.125 -0.132831358249772 -0.408458095397804 -0.2354 -0.3823 3561993 PK04_181164 COc1ccccc1/C(=C/CO)/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I05 mock treatment -0.089 -0.115 -0.25 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2397 0.328 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I06 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3915 -0.8286 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I07 compound treatment -0.108 -0.134 -0.29 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.231 0.407 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I08 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 3561996 PK04_181166 COc1ccccc1/C(=C/C=O)/C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I09 compound treatment -0.053 -0.0789 -0.17 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.7219 -0.9081 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I12 compound treatment -0.026 -0.0519 -0.11 0.125 0.114 0.37 -0.182 -0.189831358249772 -0.583733811497129 -0.1871 -0.2669 3562002 PK04_181170 CCOC(=O)/C=C/c1cccc(c1)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I14 compound treatment 0.481 0.455 0.98 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.5325 0.5423 3562005 PK04_181172 COc1cccc(OC)c1/C=C/CO 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I15 compound treatment 0.143 0.117 0.25 -0.111 -0.122 -0.4 0.125 0.117168641750228 0.36029504538871 0.1253 0.2119 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I16 compound treatment 0.036 0.0101 0.02 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.4907 -0.5786 3562009 PK04_181174 Clc1cccc(c1)N2C(SCC2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I17 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I18 compound treatment 0.04 0.0141 0.03 0.25 0.239 0.78 0.111 0.103168641750228 0.317244869504666 0.6499 0.7729 3065130 PK04_181176 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I19 compound treatment 0.043 0.0171 0.04 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.4181 -0.7746 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I20 compound treatment -0.333 -0.359 -0.77 0.25 0.239 0.78 0.0 -0.0078313582497721 -0.0240815250045467 -0.0115 -0.0104 3562012 PK04_181178 OC/C=C/c1cccc(c1)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I21 mock treatment -0.152 -0.178 -0.38 0.0 -0.0107 -0.03 -0.1 -0.107831358249772 -0.331582781319152 -0.433 -0.8519 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 I24 compound treatment 0.048 0.0221 0.05 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.0871 0.0965 3215604 PK04_181180 O=C/1N(C(c2ccccc2)S(=O)(=O)\C1=C/c3ccc4ccccc4c3)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J02 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0886 0.2466 3562017 PK04_181182 OCCCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J03 compound treatment 0.045 0.0191 0.04 0.222 0.211 0.69 0.111 0.103168641750228 0.317244869504666 0.6035 0.7964 3562019 PK04_181183 COc1ccc(Br)c(C[n+]2ccc3ccccc3c2C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J04 compound treatment -0.16 -0.186 -0.4 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.6708 -0.9992 3562020 PK04_181184 OCCCCO[C@H]1C[C@H]2C(=C[C@]1(Br)C(=O)[C@@]32CO3)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J05 mock treatment -0.043 -0.0689 -0.15 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.5364 -0.6955 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J06 mock treatment -0.083 -0.109 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1695 -0.7105 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J07 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3131 -0.7954 3562022 PK04_181185 Cc1[n+](Cc2ccccc2)ccc3ccccc13 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J08 compound treatment 0.083 0.0571 0.12 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 0.2717 0.6927 3562023 PK04_181186 BrC1=C[C@@]2(Br)[C@H](C[C@@H]1[C@@]3(CO3)C2=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J09 compound treatment -0.038 -0.0639 -0.14 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 -0.0827 -0.1705 3562025 PK04_181187 COc1ccc(Br)c(C[n+]2cccc3cc(OC)ccc23)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J10 compound treatment 0.261 0.235 0.51 0.222 0.211 0.69 -0.182 -0.189831358249772 -0.583733811497129 0.3522 0.3406 3562026 PK04_181188 COc1ccc(cc1OC)[C@H]2C[C@H]3C(=C[C@]2(Br)C(=O)[C@@]43CO4)Br 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J12 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.3893 -0.6628 3562029 PK04_181190 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J14 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1185 -0.7774 3562032 PK04_181192 COc1ccc(CCNC(=O)[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccccc4)c5cc(ccc5F)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J15 compound treatment 0.042 0.0161 0.03 -0.222 -0.233 -0.76 0.222 0.214168641750228 0.658571264013878 -0.0365 -0.0364 3562033 PK04_181193 COC(CN(Cc1cccc(OC)c1)S(=O)(=O)c2ccc(C)cc2)OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J16 compound treatment 0.042 0.0161 0.03 0.0 -0.0107 -0.03 0.375 0.367168641750228 1.12904818617522 0.6518 0.5768 3562034 PK04_181194 COc1ccc(CCN2C(=O)C3(CC(=O)N(Cc4ccccc4)C3c5ccccc5)c6cc(ccc26)[N+](=O)[O-])cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J17 compound treatment 0.122 0.0961 0.21 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.3198 -0.5543 3562035 PK04_181195 COc1ccc(C[N+]2=Cc3cc(OC)c(OC)cc3CC2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J18 compound treatment 0.087 0.0611 0.13 0.375 0.364 1.18 -0.25 -0.257831358249772 -0.792834665791061 0.3021 0.2111 3562036 PK04_181196 C[C@@]1(CCc2ccccc2)C[C@@H](C[Si](C)(C)C(c3ccccc3)c4ccccc4)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J19 compound treatment -0.087 -0.113 -0.24 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4167 0.4047 3562038 PK04_181197 COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2C#Cc4ccccc4)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J20 compound treatment 0.261 0.235 0.51 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 0.039 0.0405 3562039 PK04_181198 CCCCCCC1C[C@]2(CC[C@@H](CC2)C(C)(C)C)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J21 mock treatment -0.068 -0.0939 -0.2 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0575 0.1494 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J22 mock treatment -0.2 -0.226 -0.49 -0.125 -0.136 -0.44 -0.2 -0.207831358249772 -0.639084037633758 -0.9049 -0.9871 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 J24 compound treatment -0.125 -0.151 -0.33 0.111 0.1 0.33 0.091 0.0831686417502279 0.255744618241744 0.1481 0.281 3562042 PK04_181200 Cc1ccc(cc1)C2C[C@]3(CC[C@@H](CC3)C(C)(C)C)OO2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K03 compound treatment -0.087 -0.113 -0.24 0.067 0.0563 0.18 0.25 0.242168641750228 0.744671615781968 0.3951 0.491 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K04 compound treatment -0.174 -0.2 -0.43 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2828 -0.653 3562046 PK04_181204 COc1cccc(OC)c1/C=C/C=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K05 compound treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.2092 0.575 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K06 compound treatment 0.042 0.0161 0.03 0.111 0.1 0.33 0.222 0.214168641750228 0.658571264013878 0.5885 0.7999 3562048 PK04_181206 Clc1ccc(cc1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K07 mock treatment -0.294 -0.32 -0.69 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.1975 -0.252 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K08 mock treatment 0.0 -0.0259 -0.06 -0.111 -0.122 -0.4 -0.333 -0.340831358249772 -1.04806070853218 -0.8658 -0.7719 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K09 compound treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 0.182 0.174168641750228 0.535570761488036 0.0577 0.0862 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K10 compound treatment 0.0 -0.0259 -0.06 0.25 0.239 0.78 0.1 0.0921686417502279 0.283419731310059 0.5806 0.6995 3562051 PK04_181208 Clc1cccc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K12 compound treatment 0.211 0.185 0.4 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.0119 -0.0212 3562054 PK04_181210 O=C1CSCN1c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K15 mock treatment 0.0 -0.0259 -0.06 -0.273 -0.284 -0.92 0.0 -0.0078313582497721 -0.0240815250045467 -0.5786 -0.6261 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K16 mock treatment -0.08 -0.106 -0.23 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.1658 -0.7138 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K17 compound treatment -0.167 -0.193 -0.42 -0.111 -0.122 -0.4 -0.125 -0.132831358249772 -0.408458095397804 -0.7044 -0.9998 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K18 compound treatment -0.208 -0.234 -0.5 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.3364 -0.4704 3562055 PK04_181214 CN1C(SCC1=O)c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K19 compound treatment -0.16 -0.186 -0.4 -0.4 -0.411 -1.34 0.667 0.659168641750228 2.02695185461387 0.168 0.0683 3562056 PK04_181215 COCOc1ccc2cc(Br)ccc2c1c3c(OCOC)ccc4cc(Br)ccc34 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K20 compound treatment -0.125 -0.151 -0.33 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2331 -0.3869 3562057 PK04_181216 O=C1CS(=O)(=O)CN1c2ccccc2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K21 compound treatment 0.08 0.0541 0.12 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.175 -0.4236 3220192 PK04_181217 CC(CO)N1C2C(=O)N(Cc3ccccc3)CC=CC42OC5C=CCOC(=O)C5C4C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K22 compound treatment 0.083 0.0571 0.12 -0.125 -0.136 -0.44 0.3 0.292168641750228 0.898422243939271 0.3351 0.3323 3562058 PK04_181218 CN1C(c2ccccc2)S(=O)(=O)CC1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 K24 mock treatment 0.026 5.91E-5 0.0 0.125 0.114 0.37 0.2 0.192168641750228 0.590920987624665 0.5558 0.7962 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L03 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.1034 0.2648 3562062 PK04_181221 Cc1cc2ccccc2c[n+]1CCCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L04 compound treatment -0.064 -0.0899 -0.19 -0.3 -0.311 -1.01 -0.125 -0.132831358249772 -0.408458095397804 -0.9309 -0.8412 3562063 PK04_181222 CC1(CCc2ccccc2)CC(CO)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L05 compound treatment -0.12 -0.146 -0.31 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.4033 -0.8427 3562064 PK04_181223 COc1ccc(Br)c(C[n+]2cc3ccccc3cc2C)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L06 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.111 -0.118831358249772 -0.365407919513759 -0.3156 -0.7985 3562065 PK04_181224 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CC(C)(C)CO)OO2)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L07 mock treatment 0.167 0.141 0.3 0.0 -0.0107 -0.03 -0.222 -0.229831358249772 -0.706734314022971 -0.2525 -0.3278 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L08 mock treatment 0.042 0.0161 0.03 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.2118 -0.2854 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L09 compound treatment 0.0 -0.0259 -0.06 0.1 0.0893 0.29 -0.091 -0.0988313582497721 -0.303907668250838 -0.0401 -0.0945 3562067 PK04_181225 CC1=[N+](C)C2C3CC=CC3C1c4ccccc24 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L10 compound treatment 0.125 0.0991 0.21 0.2 0.189 0.62 0.2 0.192168641750228 0.590920987624665 0.8198 0.9321 3562068 PK04_181226 CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L12 compound treatment -0.13 -0.156 -0.34 0.0 -0.0107 -0.03 0.273 0.265168641750228 0.815396904734327 0.2566 0.2907 3562070 PK04_181228 CC1(CCOCc2ccccc2)CC(C)(CCc3ccccc3)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L15 mock treatment 0.261 0.235 0.51 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.6753 0.7907 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L16 mock treatment 0.043 0.0171 0.04 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.0127 -0.2269 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L17 compound treatment 0.038 0.0121 0.03 0.0 -0.0107 -0.03 0.222 0.214168641750228 0.658571264013878 0.3752 0.5685 3562074 PK04_181231 CCCCOC1CC2[N+](=C(C)C1c3ccccc23)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L18 compound treatment -0.08 -0.106 -0.23 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0425 0.1066 3562075 PK04_181232 CCCCCCC1C[C@]2(CCC[C@@H](C)C2)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L19 compound treatment 0.083 0.0571 0.12 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2454 0.7024 3188663 PK04_181233 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@@H](/C=C/C=C)[C@@H]2[C@@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L20 compound treatment 0.045 0.0191 0.04 -0.2 -0.211 -0.68 0.1 0.0921686417502279 0.283419731310059 -0.2081 -0.2803 3562077 PK04_181234 CC1(CCO)CC(C)(CCc2ccccc2)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L21 compound treatment -0.091 -0.117 -0.25 -0.2 -0.211 -0.68 -0.091 -0.0988313582497721 -0.303907668250838 -0.7165 -0.9062 3070955 PK04_181235 COC(=O)[C@H](Cc1ccccc1)N2CC(C)(OC)O[C@@H](Cc3ccccc3)[C@H]2/C=C/C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L22 compound treatment -0.043 -0.0689 -0.15 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.3074 -0.7882 3562078 PK04_181236 COC(=O)CC1(C)CC(C)(CCc2ccccc2)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 L24 mock treatment 0.217 0.191 0.41 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.5589 0.7751 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M02 compound treatment -0.043 -0.0689 -0.15 0.333 0.322 1.05 -0.125 -0.132831358249772 -0.408458095397804 0.2834 0.2498 3562081 PK04_181238 Clc1ccccc1/C=C/C=C\2/C(=O)N(CS2(=O)=O)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M03 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M04 compound treatment -0.125 -0.151 -0.33 0.125 0.114 0.37 -0.125 -0.132831358249772 -0.408458095397804 -0.2091 -0.3262 3562083 PK04_181240 CN1C(c2ccccc2)S(=O)(=O)/C(=C\C=C\c3ccccc3Cl)/C1=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M05 compound treatment -0.045 -0.0709 -0.15 0.125 0.114 0.37 0.182 0.174168641750228 0.535570761488036 0.4355 0.6504 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M06 compound treatment -0.038 -0.0639 -0.14 -0.158 -0.169 -0.55 0.0 -0.0078313582497721 -0.0240815250045467 -0.4101 -0.7246 1053847 PK04_181242 O=C1CSC(N1c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M07 compound treatment -0.12 -0.146 -0.31 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.2156 -0.6791 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M08 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 -0.111 -0.118831358249772 -0.365407919513759 -0.1085 -0.2119 3562087 PK04_181244 COc1ccccc1/C=C/C=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M09 mock treatment 0.105 0.0791 0.17 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.0645 0.3671 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M12 compound treatment -0.095 -0.121 -0.26 0.0 -0.0107 -0.03 -0.182 -0.189831358249772 -0.583733811497129 -0.5076 -0.7928 3562088 PK04_181246 O=C1CS(=O)(=O)C(N1c2ccccc2)c3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M14 mock treatment -0.16 -0.186 -0.4 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.4873 -0.8499 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M15 compound treatment 0.095 0.0691 0.15 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.2604 0.7246 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M16 compound treatment 0.172 0.146 0.31 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.0741 -0.1433 2118235 PK04_181248 [O-][N+](=O)c1cccc(/C=C/C=O)c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M17 compound treatment -0.174 -0.2 -0.43 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0482 -0.0846 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M18 compound treatment -0.04 -0.0659 -0.14 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.116 -0.7823 3562090 PK04_181250 CC(C)Cc1ccc(/C=C/C=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M19 compound treatment -0.043 -0.0689 -0.15 0.125 0.114 0.37 0.111 0.103168641750228 0.317244869504666 0.3119 0.6107 3561852 PK04_181251 CCOC(=O)C1C2OC3(C=C2)C(N(C(=O)C13)C(C)(C)C)C(=O)N(CC=C)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M20 compound treatment 0.0 -0.0259 -0.06 0.125 0.114 0.37 -0.1 -0.107831358249772 -0.331582781319152 -0.0091 -0.0182 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M21 compound treatment -0.033 -0.0589 -0.13 0.0 -0.0107 -0.03 0.4 0.392168641750228 1.20592350025388 0.6028 0.4969 3562092 PK04_181253 O=C1C2C3C(OC42C=CCN(Cc5ccccc5)C(=O)C4N1C6CCCCC6)C=CCOC3=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 M24 compound treatment 0.565 0.539 1.16 -0.25 -0.261 -0.85 0.1 0.0921686417502279 0.283419731310059 0.3453 0.2355 3562095 PK04_181256 Cc1cc(C)cc(c1)N2C(c3ccccc3)S(=O)(=O)CC2=O 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N02 compound treatment 0.174 0.148 0.32 0.0 -0.0107 -0.03 0.125 0.117168641750228 0.36029504538871 0.3723 0.7714 3562096 PK04_181258 CC1(CCc2ccccc2)CC(C)(CC(=O)O)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N03 compound treatment -0.041 -0.0669 -0.14 0.111 0.1 0.33 0.25 0.242168641750228 0.744671615781968 0.5349 0.6479 3562097 PK04_181259 C=C/C=C/[C@H]1[C@@H]2[C@H](Cc3ccccc3)OC(=O)[C@H](Cc4ccccc4)N2CC1=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N04 compound treatment -0.125 -0.151 -0.33 -0.2 -0.211 -0.68 0.0 -0.0078313582497721 -0.0240815250045467 -0.5972 -0.7872 3562099 PK04_181260 CC1(CCOCc2ccccc2)CC(C)(COCc3ccccc3)OO1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N05 compound treatment 0.217 0.191 0.41 -0.125 -0.136 -0.44 0.0 -0.0078313582497721 -0.0240815250045467 -0.0308 -0.0509 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N06 compound treatment -0.087 -0.113 -0.24 -0.222 -0.233 -0.76 0.111 0.103168641750228 0.317244869504666 -0.3941 -0.4606 3562102 PK04_181262 C[C@@H]1CCC[C@]2(CC(C)(CCOCc3ccccc3)OO2)C1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N07 compound treatment 0.026 5.91E-5 0.0 -0.111 -0.122 -0.4 -0.1 -0.107831358249772 -0.331582781319152 -0.4197 -0.8132 3562104 PK04_181263 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3[C@H]1Cc5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N08 compound treatment 0.167 0.141 0.3 -0.333 -0.344 -1.12 0.2 0.192168641750228 0.590920987624665 -0.1283 -0.0987 3562106 PK04_181264 CC1(C)O[C@]2(C)CC[C@@H]1OO2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N09 mock treatment -0.107 -0.133 -0.29 -0.125 -0.136 -0.44 -0.222 -0.229831358249772 -0.706734314022971 -0.8282 -0.94 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N10 mock treatment 0.13 0.104 0.22 -0.25 -0.261 -0.85 0.0 -0.0078313582497721 -0.0240815250045467 -0.3737 -0.4261 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N12 compound treatment 0.04 0.0141 0.03 0.111 0.1 0.33 -0.1 -0.107831358249772 -0.331582781319152 0.0144 0.0308 3562108 PK04_181266 CC[C@]1(CC[C@@H]2OO1)OC2(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N14 mock treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 -0.125 -0.132831358249772 -0.408458095397804 -0.3404 -0.782 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N15 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.111 0.103168641750228 0.317244869504666 0.1308 0.4038 3188536 PK04_181267 O=C1O[C@H](Cc2ccccc2)[C@H](/C=C/C3CC3)N(CC#C)[C@H]1Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N16 compound treatment -0.208 -0.234 -0.5 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.0916 0.1074 3562110 PK04_181268 CCC[C@]1(CC[C@@H]2OO1)OC2(C)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N17 compound treatment -0.043 -0.0689 -0.15 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.2857 0.5968 3188535 PK04_181269 COC(=O)[C@H](Cc1ccccc1)N2CC(=C)[C@H](/C=C/C=C)[C@H]2[C@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N18 compound treatment 0.154 0.128 0.28 0.375 0.364 1.18 -0.222 -0.229831358249772 -0.706734314022971 0.4352 0.3094 3562112 PK04_181270 CC1(C)O[C@]2(CCc3ccccc3)CC[C@@H]1OO2 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N19 compound treatment -0.043 -0.0689 -0.15 0.25 0.239 0.78 0.2 0.192168641750228 0.590920987624665 0.7046 0.7129 3070940 PK04_181271 COC(=O)[C@H](Cc1ccccc1)N2CC(=C[C@H]2[C@H](O)Cc3ccccc3)/C=C/C4CC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N20 compound treatment 0.0 -0.0259 -0.06 -0.222 -0.233 -0.76 0.0 -0.0078313582497721 -0.0240815250045467 -0.4829 -0.6364 3562114 PK04_181272 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc(c(o3)c4ccccc4)c5ccccc5)CC(O2)c6ccccc6 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N21 compound treatment -0.192 -0.218 -0.47 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 -0.3052 -0.647 3188534 PK04_181273 COC(=O)[C@H](Cc1ccccc1)N2CC3=CCCC=C[C@@H]3[C@H]2[C@H](O)Cc4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N22 compound treatment 0.217 0.191 0.41 0.125 0.114 0.37 0.1 0.0921686417502279 0.283419731310059 0.616 0.9888 3562115 PK04_181274 CC(C)(C)[C@H]1CC[C@]2(CC(C[Si](C)(C)C)OO2)CC1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 N24 compound treatment -0.076 -0.102 -0.22 -0.222 -0.233 -0.76 0.364 0.356168641750228 1.09522304798062 0.0687 0.0509 1004341 PK04_181276 c1ccc2cnccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O03 compound treatment -0.077 -0.103 -0.22 0.2 0.189 0.62 0.0 -0.0078313582497721 -0.0240815250045467 0.2133 0.3258 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O04 compound treatment 0.038 0.0121 0.03 -0.111 -0.122 -0.4 0.0 -0.0078313582497721 -0.0240815250045467 -0.2273 -0.5723 3562124 PK04_181280 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3cccc(c3)[N+](=O)[O-])S2(=O)=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O05 compound treatment 0.217 0.191 0.41 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 0.1926 0.2948 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O06 compound treatment -0.433 -0.459 -0.99 -0.25 -0.261 -0.85 0.25 0.242168641750228 0.744671615781968 -0.6306 -0.4202 3562126 PK04_181282 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4cc(C)cc(C)c4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O07 compound treatment -0.042 -0.0679 -0.15 0.0 -0.0107 -0.03 0.333 0.325168641750228 0.99989765852309 0.4727 0.4675 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O08 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 3215600 PK04_181284 COc1ccccc1/C=C/C=C\2/C(=O)N(C(c3ccccc3)S2(=O)=O)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O09 compound treatment -0.192 -0.218 -0.47 0.125 0.114 0.37 0.0 -0.0078313582497721 -0.0240815250045467 -0.0706 -0.1177 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O10 compound treatment 0.0 -0.0259 -0.06 0.0 -0.0107 -0.03 0.2 0.192168641750228 0.590920987624665 0.2888 0.4858 3562130 PK04_181286 OCCSCC(O)CC(O)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O12 mock treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1421 0.4283 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O15 compound treatment 0.045 0.0191 0.04 0.1 0.0893 0.29 -0.222 -0.229831358249772 -0.706734314022971 -0.2166 -0.2831 3562132 PK04_181289 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O16 compound treatment 0.458 0.432 0.93 0.111 0.1 0.33 -0.333 -0.340831358249772 -1.04806070853218 0.121 0.084 3562134 PK04_181290 COC(=O)CCCCCCC(=O)Nc1ccc(C=O)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O17 compound treatment 0.036 0.0101 0.02 0.111 0.1 0.33 0.333 0.325168641750228 0.99989765852309 0.7781 0.7397 3562132 PK04_181291 C[C@H](C(O)c1ccccc1)N(C)C(=O)CCC=C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O18 compound treatment -0.097 -0.123 -0.27 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.0214 0.0508 3562135 PK04_181292 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3ccccn3)CC(O2)c4ccccc4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O19 compound treatment 0.348 0.322 0.69 0.0 -0.0107 -0.03 0.0 -0.0078313582497721 -0.0240815250045467 0.3669 0.5275 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O20 compound treatment -0.115 -0.141 -0.3 -0.222 -0.233 -0.76 0.1 0.0921686417502279 0.283419731310059 -0.4485 -0.5197 3562136 PK04_181294 COC(=O)CCCCCCC(=O)Nc1ccc(cc1)C2OC(CSc3nc4ccccc4s3)CC(O2)c5ccccc5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O21 compound treatment 0.042 0.0161 0.03 0.222 0.211 0.69 0.1 0.0921686417502279 0.283419731310059 0.5803 0.7799 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O22 compound treatment 0.964 0.938 2.02 8.556 8.55 6.28 14.8 14.7921686417502 6.36715005014361 8.4676 0.9237 3562137 PK04_181296 OC(CC=C)c1ccc(cc1)[N+](=O)[O-] 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 O24 compound treatment 0.0 -0.0259 -0.06 -0.25 -0.261 -0.85 -0.091 -0.0988313582497721 -0.303907668250838 -0.697 -0.7727 3562138 PK04_181298 CC(C)(C)OC(=O)OC(CC=C)c1ccccc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P03 compound treatment -0.12 -0.146 -0.31 -0.222 -0.233 -0.76 0.125 0.117168641750228 0.36029504538871 -0.4104 -0.4585 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P04 compound treatment 0.087 0.0611 0.13 -0.1 -0.111 -0.36 0.0 -0.0078313582497721 -0.0240815250045467 -0.1456 -0.3794 3562143 PK04_181302 COc1cc2CCN(=Cc2cc1OC)Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P05 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 0.111 0.103168641750228 0.317244869504666 0.4218 0.943 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P06 compound treatment 0.04 0.0141 0.03 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.4003 0.5817 1024512 PK04_181304 COc1cc2CCN=C(C)c2cc1OC 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P07 compound treatment -0.018 -0.0439 -0.09 0.111 0.1 0.33 0.111 0.103168641750228 0.317244869504666 0.3168 0.6816 3562146 PK04_181305 O=C1O[C@@H](Cc2ccccc2)[C@H]3[C@@H]4C=CCCC=C4CN3C51CCCCC5 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P08 compound treatment 0.083 0.0571 0.12 0.1 0.0893 0.29 -0.2 -0.207831358249772 -0.639084037633758 -0.1303 -0.1828 3562148 PK04_181306 COc1cc2CC(C)N(=Cc2cc1OC)Cl 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P09 compound treatment 0.0 -0.0259 -0.06 0.111 0.1 0.33 0.2 0.192168641750228 0.590920987624665 0.4972 0.7341 3562149 PK04_181307 COC(=O)C1(CCCC1)N(CC#C)[C@H](/C=C/C2CC2)[C@@H](O)Cc3ccccc3 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P10 compound treatment -0.04 -0.0659 -0.14 -0.222 -0.233 -0.76 -0.091 -0.0988313582497721 -0.303907668250838 -0.6943 -0.839 1003512 PK04_181308 C[n+]1ccc2ccccc2c1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P12 mock treatment 0.13 0.104 0.22 0.111 0.1 0.33 -0.091 -0.0988313582497721 -0.303907668250838 0.1424 0.2853 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P15 compound treatment 0.065 0.0391 0.08 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.223 0.6604 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P16 compound treatment -0.043 -0.0689 -0.15 -0.111 -0.122 -0.4 -0.111 -0.118831358249772 -0.365407919513759 -0.5252 -0.9401 1023898 PK04_181312 COc1cc2CC[N+](=Cc2cc1OC)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P17 compound treatment 0.043 0.0171 0.04 0.111 0.1 0.33 0.0 -0.0078313582497721 -0.0240815250045467 0.1956 0.5944 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P18 compound treatment -0.115 -0.141 -0.3 -0.111 -0.122 -0.4 0.111 0.103168641750228 0.317244869504666 -0.2206 -0.3733 1071838 PK04_181314 COc1cc2CC[N+](=C(C)c2cc1OC)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P19 compound treatment 0.04 0.0141 0.03 0.0 -0.0107 -0.03 0.1 0.0921686417502279 0.283419731310059 0.1611 0.561 3562157 PK04_181315 O=C1O[C@@H](Cc2ccccc2)[C@@H](/C=C/C3CC3)N(CC#C)C41CCCC4 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P20 compound treatment -0.043 -0.0689 -0.15 0.222 0.211 0.69 0.0 -0.0078313582497721 -0.0240815250045467 0.2969 0.4222 1023900 PK04_181316 COc1cc2CC(C)[N+](=Cc2cc1OC)C 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P21 compound treatment 0.0 -0.0259 -0.06 0.5 0.489 1.59 2.6 2.59216864175023 4.55157563981142 3.514 0.7288 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 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P22 compound treatment -0.04 -0.0659 -0.14 0.111 0.1 0.33 0.083 0.0751686417502279 0.231144517736576 0.2397 0.5649 1107245 PK04_181318 COc1ccc(C[n+]2ccc3ccccc3c2)cc1 1069.0010 ManualSNR(1069.0010) NeuroSMM 1069.0010.2181 P24 compound treatment 0.2 0.174 0.38 -0.3 -0.311 -1.01 -0.364 -0.371831358249772 -1.14338609798971 -1.0266 -0.6535 3562163 PK04_181320 COc1ccc(C[n+]2ccc(C)cc2)cc1